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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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/ATG5-eddf9d1d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5-eddf9d1d/inputs/seq.fa: 1 curr_seq: _GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUGGUAAAAAGCCAGAGUAGUUUUAUACAGACAAAACCAGUGUCAGGCCUUUGCAGUAGGCUUGAGUGAACUUCUGAUCUAGAUUUGAAAGUAAAUUUUAUGAAGACAUUGCCCAUUUUUACUUCCUCAUUCAUUAUUGUACCAGCAUCAUAGCUUUAUUACUCUAAUCCCAGGUAAGUCAAGCCUACAAUGCCCUAGAGGAAGAGUAAAACCAGAAAUUCAUGCUGGCUUAAAUAAUCUAUUUUUGUUUCUUUUCAUUUGAAUAUUUAAAUUUUAUGGUUUAUUAAAAAAUUAAAUAAA 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 300 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: 1505 n_atoms_counter: 1505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((((.(((......)))..............((((((((.......))))))))(((((.(((((...((((..((...((((..(((....)))..)))).))..))))(((((((...((....)).....((((..((((((..((((.((......))))))...))).)))..))))....)))))))........))))).))))).))))))).(((((.((((....((((...(((....))).....))))...)))).)))))..............._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 48, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 47, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 46, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 45, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 44, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 43, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 98, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 97, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 92, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 80, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 79, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 132, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 131, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 164, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 163, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 161, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 160, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 159, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 158, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 155, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 154, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 153, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 152, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 151, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 150, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 147, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 146, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 145, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 144, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 127, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 126, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 125, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 124, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 123, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 122, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 121, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 75, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 74, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 73, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 72, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 71, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 69, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 68, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 67, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 66, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 65, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 14, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 13, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 12, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 11, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 10, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 9, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 8, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 255, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 254, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 253, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 249, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 249, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 248, chain1: 0, <---> nucl2: 269, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 248, chainIndex_2: 0, nuclIndex_2: 269 nucl1: 247, chain1: 0, <---> nucl2: 270, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 247, chainIndex_2: 0, nuclIndex_2: 270 nucl1: 246, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 246, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 241, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 241, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 240, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 240, chainIndex_2: 0, nuclIndex_2: 276 nucl1: 239, chain1: 0, <---> nucl2: 277, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 239, chainIndex_2: 0, nuclIndex_2: 277 nucl1: 238, chain1: 0, <---> nucl2: 278, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 238, chainIndex_2: 0, nuclIndex_2: 278 nucl1: 236, chain1: 0, <---> nucl2: 280, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 280 nucl1: 235, chain1: 0, <---> nucl2: 281, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 281 nucl1: 234, chain1: 0, <---> nucl2: 282, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 234, chainIndex_2: 0, nuclIndex_2: 282 nucl1: 233, chain1: 0, <---> nucl2: 283, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 283 nucl1: 232, chain1: 0, <---> nucl2: 284, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 284 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 300.000000 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: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 12258.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 12258.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.227667 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.000 local terms energy: -1167.449273 where: bonds (distance) C4'-P energy: -291.473 bonds (distance) P-C4' energy: -269.290 flat angles C4'-P-C4' energy: -220.267 flat angles P-C4'-P energy: -251.962 tors. eta vs tors. theta energy: -134.456 Dist. restrs. and SS energy: 13451.521 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -511.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.766480 (E_RNA) where: Base-Base interactions energy: -906.536 where: short stacking energy: -476.254 Base-Backbone interact. energy: 0.720 local terms energy: -611.950482 where: bonds (distance) C4'-P energy: -143.050 bonds (distance) P-C4' energy: -165.328 flat angles C4'-P-C4' energy: -108.887 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -141.311 Dist. restrs. and SS energy: 1006.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -461.290273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.905553 (E_RNA) where: Base-Base interactions energy: -835.759 where: short stacking energy: -400.552 Base-Backbone interact. energy: 0.112 local terms energy: -547.258828 where: bonds (distance) C4'-P energy: -132.638 bonds (distance) P-C4' energy: -150.235 flat angles C4'-P-C4' energy: -102.959 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -111.378 Dist. restrs. and SS energy: 921.615 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -495.984514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.590540 (E_RNA) where: Base-Base interactions energy: -765.342 where: short stacking energy: -390.003 Base-Backbone interact. energy: -1.882 local terms energy: -505.366822 where: bonds (distance) C4'-P energy: -110.928 bonds (distance) P-C4' energy: -153.164 flat angles C4'-P-C4' energy: -119.578 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: 776.606 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -501.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.731696 (E_RNA) where: Base-Base interactions energy: -725.380 where: short stacking energy: -345.435 Base-Backbone interact. energy: 1.265 local terms energy: -490.616007 where: bonds (distance) C4'-P energy: -120.808 bonds (distance) P-C4' energy: -155.305 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 713.458 (S_DIST_RNA) chem. 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: -555.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.124109 (E_RNA) where: Base-Base interactions energy: -745.869 where: short stacking energy: -364.011 Base-Backbone interact. energy: -1.273 local terms energy: -510.982089 where: bonds (distance) C4'-P energy: -125.035 bonds (distance) P-C4' energy: -146.777 flat angles C4'-P-C4' energy: -102.073 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 703.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -897.862421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.862421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.203168 (E_RNA) where: Base-Base interactions energy: -836.594 where: short stacking energy: -363.979 Base-Backbone interact. energy: 4.849 local terms energy: -444.457350 where: bonds (distance) C4'-P energy: -81.726 bonds (distance) P-C4' energy: -133.541 flat angles C4'-P-C4' energy: -85.670 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -109.831 Dist. restrs. and SS energy: 378.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -489.613691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.160155 (E_RNA) where: Base-Base interactions energy: -691.968 where: short stacking energy: -339.116 Base-Backbone interact. energy: 0.017 local terms energy: -410.209085 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -142.596 flat angles C4'-P-C4' energy: -122.992 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 612.546 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -314.326433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.326433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.330390 (E_RNA) where: Base-Base interactions energy: -511.197 where: short stacking energy: -295.453 Base-Backbone interact. energy: -2.764 local terms energy: -420.368796 where: bonds (distance) C4'-P energy: -101.263 bonds (distance) P-C4' energy: -151.455 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 620.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -510.466566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.466566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.105816 (E_RNA) where: Base-Base interactions energy: -495.315 where: short stacking energy: -287.827 Base-Backbone interact. energy: -1.919 local terms energy: -477.872053 where: bonds (distance) C4'-P energy: -126.884 bonds (distance) P-C4' energy: -160.008 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 464.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -579.840327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.622701 (E_RNA) where: Base-Base interactions energy: -500.336 where: short stacking energy: -246.630 Base-Backbone interact. energy: -3.630 local terms energy: -421.656823 where: bonds (distance) C4'-P energy: -109.543 bonds (distance) P-C4' energy: -137.593 flat angles C4'-P-C4' energy: -90.489 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 345.782 (S_DIST_RNA) chem. 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: -1490.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.383092 (E_RNA) where: Base-Base interactions energy: -1133.137 where: short stacking energy: -516.827 Base-Backbone interact. energy: -0.248 local terms energy: -635.997365 where: bonds (distance) C4'-P energy: -126.210 bonds (distance) P-C4' energy: -158.306 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -74.603 tors. eta vs tors. theta energy: -145.809 Dist. restrs. and SS energy: 278.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1460.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.348274 (E_RNA) where: Base-Base interactions energy: -1106.822 where: short stacking energy: -507.134 Base-Backbone interact. energy: -3.088 local terms energy: -619.438787 where: bonds (distance) C4'-P energy: -120.813 bonds (distance) P-C4' energy: -157.010 flat angles C4'-P-C4' energy: -128.671 flat angles P-C4'-P energy: -75.327 tors. eta vs tors. theta energy: -137.618 Dist. restrs. and SS energy: 269.175 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1291.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.189746 (E_RNA) where: Base-Base interactions energy: -1009.419 where: short stacking energy: -427.489 Base-Backbone interact. energy: -1.392 local terms energy: -589.378551 where: bonds (distance) C4'-P energy: -120.658 bonds (distance) P-C4' energy: -168.889 flat angles C4'-P-C4' energy: -128.082 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -111.655 Dist. restrs. and SS energy: 308.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1381.412289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.412289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.560628 (E_RNA) where: Base-Base interactions energy: -958.271 where: short stacking energy: -423.482 Base-Backbone interact. energy: -4.445 local terms energy: -633.844371 where: bonds (distance) C4'-P energy: -141.798 bonds (distance) P-C4' energy: -163.893 flat angles C4'-P-C4' energy: -148.616 flat angles P-C4'-P energy: -69.699 tors. eta vs tors. theta energy: -109.839 Dist. restrs. and SS energy: 215.148 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1279.205053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.205053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.009363 (E_RNA) where: Base-Base interactions energy: -914.889 where: short stacking energy: -399.523 Base-Backbone interact. energy: -1.002 local terms energy: -585.117638 where: bonds (distance) C4'-P energy: -142.077 bonds (distance) P-C4' energy: -152.744 flat angles C4'-P-C4' energy: -122.447 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -96.849 Dist. restrs. and SS energy: 221.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1524.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.551615 (E_RNA) where: Base-Base interactions energy: -999.144 where: short stacking energy: -480.236 Base-Backbone interact. energy: -0.497 local terms energy: -672.911255 where: bonds (distance) C4'-P energy: -139.783 bonds (distance) P-C4' energy: -151.000 flat angles C4'-P-C4' energy: -157.257 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -149.153 Dist. restrs. and SS energy: 148.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1180.511424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.511424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.216666 (E_RNA) where: Base-Base interactions energy: -858.528 where: short stacking energy: -393.062 Base-Backbone interact. energy: 0.645 local terms energy: -483.334533 where: bonds (distance) C4'-P energy: -102.434 bonds (distance) P-C4' energy: -141.248 flat angles C4'-P-C4' energy: -99.474 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: 160.705 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1200.110409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.110409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.439032 (E_RNA) where: Base-Base interactions energy: -791.734 where: short stacking energy: -337.672 Base-Backbone interact. energy: 1.152 local terms energy: -514.856781 where: bonds (distance) C4'-P energy: -149.382 bonds (distance) P-C4' energy: -156.121 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 105.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -919.487630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.487630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.837861 (E_RNA) where: Base-Base interactions energy: -616.853 where: short stacking energy: -293.282 Base-Backbone interact. energy: 0.056 local terms energy: -511.040715 where: bonds (distance) C4'-P energy: -154.657 bonds (distance) P-C4' energy: -141.436 flat angles C4'-P-C4' energy: -120.242 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 208.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1182.153572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.153572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.810585 (E_RNA) where: Base-Base interactions energy: -773.649 where: short stacking energy: -359.525 Base-Backbone interact. energy: -0.821 local terms energy: -532.340486 where: bonds (distance) C4'-P energy: -139.888 bonds (distance) P-C4' energy: -149.833 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: 124.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1946.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.405948 (E_RNA) where: Base-Base interactions energy: -1305.982 where: short stacking energy: -587.949 Base-Backbone interact. energy: -0.940 local terms energy: -777.484230 where: bonds (distance) C4'-P energy: -180.586 bonds (distance) P-C4' energy: -180.157 flat angles C4'-P-C4' energy: -146.272 flat angles P-C4'-P energy: -98.882 tors. eta vs tors. theta energy: -171.586 Dist. restrs. and SS energy: 138.388 (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: 4 Temperature: 0.950000 Total energy: -1897.958182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.958182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.056629 (E_RNA) where: Base-Base interactions energy: -1285.191 where: short stacking energy: -518.107 Base-Backbone interact. energy: 3.589 local terms energy: -714.454306 where: bonds (distance) C4'-P energy: -162.831 bonds (distance) P-C4' energy: -166.098 flat angles C4'-P-C4' energy: -151.746 flat angles P-C4'-P energy: -84.244 tors. eta vs tors. theta energy: -149.536 Dist. restrs. and SS energy: 98.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1819.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.173539 (E_RNA) where: Base-Base interactions energy: -1206.241 where: short stacking energy: -501.927 Base-Backbone interact. energy: -1.227 local terms energy: -695.705293 where: bonds (distance) C4'-P energy: -161.777 bonds (distance) P-C4' energy: -169.045 flat angles C4'-P-C4' energy: -170.417 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -124.057 Dist. restrs. and SS energy: 83.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1666.802262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.802262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.456536 (E_RNA) where: Base-Base interactions energy: -1109.246 where: short stacking energy: -449.933 Base-Backbone interact. energy: -2.362 local terms energy: -651.848584 where: bonds (distance) C4'-P energy: -155.706 bonds (distance) P-C4' energy: -156.527 flat angles C4'-P-C4' energy: -159.947 flat angles P-C4'-P energy: -71.547 tors. eta vs tors. theta energy: -108.122 Dist. restrs. and SS energy: 96.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1759.321457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.321457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.034985 (E_RNA) where: Base-Base interactions energy: -1168.042 where: short stacking energy: -452.384 Base-Backbone interact. energy: 2.287 local terms energy: -670.280195 where: bonds (distance) C4'-P energy: -181.586 bonds (distance) P-C4' energy: -165.282 flat angles C4'-P-C4' energy: -134.678 flat angles P-C4'-P energy: -73.043 tors. eta vs tors. theta energy: -115.691 Dist. restrs. and SS energy: 76.714 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1550.557964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.557964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.096903 (E_RNA) where: Base-Base interactions energy: -1007.276 where: short stacking energy: -444.346 Base-Backbone interact. energy: -2.388 local terms energy: -648.432607 where: bonds (distance) C4'-P energy: -153.571 bonds (distance) P-C4' energy: -150.858 flat angles C4'-P-C4' energy: -158.370 flat angles P-C4'-P energy: -85.670 tors. eta vs tors. theta energy: -99.963 Dist. restrs. and SS energy: 107.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1537.039871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.039871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.279288 (E_RNA) where: Base-Base interactions energy: -1009.323 where: short stacking energy: -415.040 Base-Backbone interact. energy: -0.258 local terms energy: -602.698434 where: bonds (distance) C4'-P energy: -156.550 bonds (distance) P-C4' energy: -167.027 flat angles C4'-P-C4' energy: -130.734 flat angles P-C4'-P energy: -70.659 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 75.239 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1470.908667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.908667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.905715 (E_RNA) where: Base-Base interactions energy: -926.572 where: short stacking energy: -394.715 Base-Backbone interact. energy: 1.740 local terms energy: -647.072970 where: bonds (distance) C4'-P energy: -157.576 bonds (distance) P-C4' energy: -149.204 flat angles C4'-P-C4' energy: -144.285 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 100.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1389.188489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.188489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.830430 (E_RNA) where: Base-Base interactions energy: -864.242 where: short stacking energy: -362.858 Base-Backbone interact. energy: 2.251 local terms energy: -607.839332 where: bonds (distance) C4'-P energy: -143.994 bonds (distance) P-C4' energy: -153.561 flat angles C4'-P-C4' energy: -145.541 flat angles P-C4'-P energy: -91.738 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 80.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1211.658059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.658059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.573995 (E_RNA) where: Base-Base interactions energy: -793.814 where: short stacking energy: -338.603 Base-Backbone interact. energy: 4.699 local terms energy: -509.459433 where: bonds (distance) C4'-P energy: -143.846 bonds (distance) P-C4' energy: -158.229 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 86.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2116.488999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.488999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.722579 (E_RNA) where: Base-Base interactions energy: -1447.152 where: short stacking energy: -612.727 Base-Backbone interact. energy: -1.599 local terms energy: -768.971779 where: bonds (distance) C4'-P energy: -177.874 bonds (distance) P-C4' energy: -180.250 flat angles C4'-P-C4' energy: -166.448 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -144.695 Dist. restrs. and SS energy: 101.234 (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: 5 Temperature: 0.950000 Total energy: -2016.121280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.121280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.968083 (E_RNA) where: Base-Base interactions energy: -1369.035 where: short stacking energy: -569.093 Base-Backbone interact. energy: 1.499 local terms energy: -725.432196 where: bonds (distance) C4'-P energy: -166.848 bonds (distance) P-C4' energy: -176.227 flat angles C4'-P-C4' energy: -147.475 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -149.371 Dist. restrs. and SS energy: 76.847 (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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1972.172039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.172039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.767487 (E_RNA) where: Base-Base interactions energy: -1298.563 where: short stacking energy: -532.913 Base-Backbone interact. energy: 5.842 local terms energy: -724.046224 where: bonds (distance) C4'-P energy: -178.063 bonds (distance) P-C4' energy: -175.973 flat angles C4'-P-C4' energy: -167.423 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -131.726 Dist. restrs. and SS energy: 44.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -2007.062577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.667183 (E_RNA) where: Base-Base interactions energy: -1323.761 where: short stacking energy: -584.400 Base-Backbone interact. energy: 1.521 local terms energy: -750.427205 where: bonds (distance) C4'-P energy: -151.049 bonds (distance) P-C4' energy: -171.722 flat angles C4'-P-C4' energy: -167.400 flat angles P-C4'-P energy: -103.073 tors. eta vs tors. theta energy: -157.184 Dist. restrs. and SS energy: 65.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1746.386300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.386300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.253459 (E_RNA) where: Base-Base interactions energy: -1171.723 where: short stacking energy: -484.549 Base-Backbone interact. energy: 0.552 local terms energy: -665.082420 where: bonds (distance) C4'-P energy: -136.512 bonds (distance) P-C4' energy: -150.738 flat angles C4'-P-C4' energy: -149.227 flat angles P-C4'-P energy: -102.469 tors. eta vs tors. theta energy: -126.136 Dist. restrs. and SS energy: 89.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1750.433708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.433708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.725068 (E_RNA) where: Base-Base interactions energy: -1127.820 where: short stacking energy: -465.248 Base-Backbone interact. energy: 0.351 local terms energy: -679.256649 where: bonds (distance) C4'-P energy: -151.262 bonds (distance) P-C4' energy: -171.253 flat angles C4'-P-C4' energy: -144.643 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -132.793 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1652.256117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.256117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.175158 (E_RNA) where: Base-Base interactions energy: -1060.685 where: short stacking energy: -421.204 Base-Backbone interact. energy: 1.291 local terms energy: -647.780806 where: bonds (distance) C4'-P energy: -164.150 bonds (distance) P-C4' energy: -155.715 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -100.848 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1618.312267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.686663 (E_RNA) where: Base-Base interactions energy: -1061.476 where: short stacking energy: -390.580 Base-Backbone interact. energy: -1.494 local terms energy: -601.716432 where: bonds (distance) C4'-P energy: -155.015 bonds (distance) P-C4' energy: -150.405 flat angles C4'-P-C4' energy: -127.108 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -98.024 Dist. restrs. and SS energy: 46.374 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1508.526275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.526275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.688376 (E_RNA) where: Base-Base interactions energy: -959.267 where: short stacking energy: -372.345 Base-Backbone interact. energy: -2.635 local terms energy: -608.786639 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -146.988 flat angles C4'-P-C4' energy: -125.592 flat angles P-C4'-P energy: -79.487 tors. eta vs tors. theta energy: -106.964 Dist. restrs. and SS energy: 62.162 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1452.475012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.475012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.763155 (E_RNA) where: Base-Base interactions energy: -945.597 where: short stacking energy: -381.280 Base-Backbone interact. energy: -1.986 local terms energy: -573.180125 where: bonds (distance) C4'-P energy: -149.160 bonds (distance) P-C4' energy: -155.986 flat angles C4'-P-C4' energy: -128.049 flat angles P-C4'-P energy: -65.878 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: 68.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2253.884094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.823135 (E_RNA) where: Base-Base interactions energy: -1494.667 where: short stacking energy: -600.868 Base-Backbone interact. energy: -1.050 local terms energy: -822.105494 where: bonds (distance) C4'-P energy: -167.935 bonds (distance) P-C4' energy: -182.686 flat angles C4'-P-C4' energy: -180.151 flat angles P-C4'-P energy: -116.776 tors. eta vs tors. theta energy: -174.558 Dist. restrs. and SS energy: 63.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2139.316538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.316538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.660735 (E_RNA) where: Base-Base interactions energy: -1448.136 where: short stacking energy: -661.497 Base-Backbone interact. energy: -2.462 local terms energy: -774.062685 where: bonds (distance) C4'-P energy: -187.850 bonds (distance) P-C4' energy: -157.386 flat angles C4'-P-C4' energy: -170.948 flat angles P-C4'-P energy: -84.404 tors. eta vs tors. theta energy: -173.475 Dist. restrs. and SS energy: 85.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2259.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.082517 (E_RNA) where: Base-Base interactions energy: -1448.546 where: short stacking energy: -594.805 Base-Backbone interact. energy: 1.318 local terms energy: -846.854523 where: bonds (distance) C4'-P energy: -192.126 bonds (distance) P-C4' energy: -190.392 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -118.740 tors. eta vs tors. theta energy: -178.451 Dist. restrs. and SS energy: 34.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -2023.225250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.225250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.330035 (E_RNA) where: Base-Base interactions energy: -1315.088 where: short stacking energy: -534.691 Base-Backbone interact. energy: -1.101 local terms energy: -750.140833 where: bonds (distance) C4'-P energy: -164.247 bonds (distance) P-C4' energy: -188.476 flat angles C4'-P-C4' energy: -162.140 flat angles P-C4'-P energy: -79.692 tors. eta vs tors. theta energy: -155.586 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -2070.572024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.572024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.358617 (E_RNA) where: Base-Base interactions energy: -1338.913 where: short stacking energy: -540.308 Base-Backbone interact. energy: -3.277 local terms energy: -759.169448 where: bonds (distance) C4'-P energy: -177.408 bonds (distance) P-C4' energy: -178.718 flat angles C4'-P-C4' energy: -158.386 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -153.186 Dist. restrs. and SS energy: 30.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1821.386246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.386246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.471366 (E_RNA) where: Base-Base interactions energy: -1222.671 where: short stacking energy: -464.618 Base-Backbone interact. energy: 0.999 local terms energy: -662.799758 where: bonds (distance) C4'-P energy: -155.674 bonds (distance) P-C4' energy: -171.237 flat angles C4'-P-C4' energy: -145.099 flat angles P-C4'-P energy: -77.272 tors. eta vs tors. theta energy: -113.518 Dist. restrs. and SS energy: 63.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1677.859375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.859375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.453117 (E_RNA) where: Base-Base interactions energy: -1128.455 where: short stacking energy: -461.144 Base-Backbone interact. energy: 6.700 local terms energy: -603.698106 where: bonds (distance) C4'-P energy: -134.914 bonds (distance) P-C4' energy: -147.272 flat angles C4'-P-C4' energy: -133.426 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -106.035 Dist. restrs. and SS energy: 47.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1748.577857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.577857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.966558 (E_RNA) where: Base-Base interactions energy: -1168.812 where: short stacking energy: -471.480 Base-Backbone interact. energy: -0.208 local terms energy: -643.947404 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -148.837 flat angles C4'-P-C4' energy: -158.647 flat angles P-C4'-P energy: -90.377 tors. eta vs tors. theta energy: -112.536 Dist. restrs. and SS energy: 64.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1682.092320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.092320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.694620 (E_RNA) where: Base-Base interactions energy: -1088.641 where: short stacking energy: -425.013 Base-Backbone interact. energy: -4.158 local terms energy: -639.895755 where: bonds (distance) C4'-P energy: -139.682 bonds (distance) P-C4' energy: -158.519 flat angles C4'-P-C4' energy: -161.138 flat angles P-C4'-P energy: -74.370 tors. eta vs tors. theta energy: -106.187 Dist. restrs. and SS energy: 50.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1437.719031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.719031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.457924 (E_RNA) where: Base-Base interactions energy: -914.155 where: short stacking energy: -362.566 Base-Backbone interact. energy: 0.359 local terms energy: -580.662072 where: bonds (distance) C4'-P energy: -140.458 bonds (distance) P-C4' energy: -155.022 flat angles C4'-P-C4' energy: -122.839 flat angles P-C4'-P energy: -78.497 tors. eta vs tors. theta energy: -83.846 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2359.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.850593 (E_RNA) where: Base-Base interactions energy: -1583.224 where: short stacking energy: -652.359 Base-Backbone interact. energy: -2.722 local terms energy: -839.904638 where: bonds (distance) C4'-P energy: -181.004 bonds (distance) P-C4' energy: -184.142 flat angles C4'-P-C4' energy: -185.061 flat angles P-C4'-P energy: -106.432 tors. eta vs tors. theta energy: -183.266 Dist. restrs. and SS energy: 66.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2368.712376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.712376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.610920 (E_RNA) where: Base-Base interactions energy: -1593.100 where: short stacking energy: -647.432 Base-Backbone interact. energy: -1.874 local terms energy: -807.636815 where: bonds (distance) C4'-P energy: -158.589 bonds (distance) P-C4' energy: -170.707 flat angles C4'-P-C4' energy: -190.582 flat angles P-C4'-P energy: -121.406 tors. eta vs tors. theta energy: -166.352 Dist. restrs. and SS energy: 33.899 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2178.448373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.448373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.636433 (E_RNA) where: Base-Base interactions energy: -1440.454 where: short stacking energy: -635.837 Base-Backbone interact. energy: -2.428 local terms energy: -801.754420 where: bonds (distance) C4'-P energy: -188.446 bonds (distance) P-C4' energy: -175.751 flat angles C4'-P-C4' energy: -185.416 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -175.969 Dist. restrs. and SS energy: 66.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2171.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.748595 (E_RNA) where: Base-Base interactions energy: -1403.988 where: short stacking energy: -610.805 Base-Backbone interact. energy: 1.164 local terms energy: -816.925154 where: bonds (distance) C4'-P energy: -158.856 bonds (distance) P-C4' energy: -184.869 flat angles C4'-P-C4' energy: -181.840 flat angles P-C4'-P energy: -106.212 tors. eta vs tors. theta energy: -185.148 Dist. restrs. and SS energy: 48.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -2026.744631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.744631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.123953 (E_RNA) where: Base-Base interactions energy: -1339.627 where: short stacking energy: -528.377 Base-Backbone interact. energy: 2.547 local terms energy: -733.043235 where: bonds (distance) C4'-P energy: -179.476 bonds (distance) P-C4' energy: -180.036 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -153.137 Dist. restrs. and SS energy: 43.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1801.562803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.562803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.347479 (E_RNA) where: Base-Base interactions energy: -1173.685 where: short stacking energy: -443.654 Base-Backbone interact. energy: -2.451 local terms energy: -674.211054 where: bonds (distance) C4'-P energy: -164.158 bonds (distance) P-C4' energy: -159.370 flat angles C4'-P-C4' energy: -148.253 flat angles P-C4'-P energy: -102.561 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 48.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1780.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.129503 (E_RNA) where: Base-Base interactions energy: -1166.820 where: short stacking energy: -481.631 Base-Backbone interact. energy: 3.539 local terms energy: -660.848762 where: bonds (distance) C4'-P energy: -148.848 bonds (distance) P-C4' energy: -160.101 flat angles C4'-P-C4' energy: -153.803 flat angles P-C4'-P energy: -80.743 tors. eta vs tors. theta energy: -117.353 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1873.294638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.294638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.927368 (E_RNA) where: Base-Base interactions energy: -1241.543 where: short stacking energy: -495.280 Base-Backbone interact. energy: 0.647 local terms energy: -667.030544 where: bonds (distance) C4'-P energy: -156.636 bonds (distance) P-C4' energy: -150.751 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -88.624 tors. eta vs tors. theta energy: -118.975 Dist. restrs. and SS energy: 34.633 (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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1712.496246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.496246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.622219 (E_RNA) where: Base-Base interactions energy: -1160.177 where: short stacking energy: -458.997 Base-Backbone interact. energy: -1.395 local terms energy: -588.050606 where: bonds (distance) C4'-P energy: -144.864 bonds (distance) P-C4' energy: -136.610 flat angles C4'-P-C4' energy: -127.548 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -95.770 Dist. restrs. and SS energy: 37.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1596.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.776972 (E_RNA) where: Base-Base interactions energy: -1057.744 where: short stacking energy: -439.718 Base-Backbone interact. energy: -0.041 local terms energy: -596.992100 where: bonds (distance) C4'-P energy: -146.694 bonds (distance) P-C4' energy: -139.063 flat angles C4'-P-C4' energy: -132.182 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -94.811 Dist. restrs. and SS energy: 58.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2461.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.488615 (E_RNA) where: Base-Base interactions energy: -1666.774 where: short stacking energy: -664.678 Base-Backbone interact. energy: -1.963 local terms energy: -829.751977 where: bonds (distance) C4'-P energy: -182.337 bonds (distance) P-C4' energy: -182.029 flat angles C4'-P-C4' energy: -170.447 flat angles P-C4'-P energy: -110.714 tors. eta vs tors. theta energy: -184.226 Dist. restrs. and SS energy: 36.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2437.238850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.238850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.235090 (E_RNA) where: Base-Base interactions energy: -1624.480 where: short stacking energy: -687.471 Base-Backbone interact. energy: -3.370 local terms energy: -840.385549 where: bonds (distance) C4'-P energy: -182.397 bonds (distance) P-C4' energy: -183.344 flat angles C4'-P-C4' energy: -181.862 flat angles P-C4'-P energy: -104.246 tors. eta vs tors. theta energy: -188.536 Dist. restrs. and SS energy: 30.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2347.464519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.464519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.118836 (E_RNA) where: Base-Base interactions energy: -1550.867 where: short stacking energy: -660.696 Base-Backbone interact. energy: 1.320 local terms energy: -829.572197 where: bonds (distance) C4'-P energy: -166.321 bonds (distance) P-C4' energy: -153.868 flat angles C4'-P-C4' energy: -195.651 flat angles P-C4'-P energy: -120.935 tors. eta vs tors. theta energy: -192.796 Dist. restrs. and SS energy: 31.654 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -2100.256483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.256483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.172306 (E_RNA) where: Base-Base interactions energy: -1409.056 where: short stacking energy: -561.017 Base-Backbone interact. energy: 2.905 local terms energy: -747.021835 where: bonds (distance) C4'-P energy: -180.114 bonds (distance) P-C4' energy: -169.371 flat angles C4'-P-C4' energy: -151.737 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -161.273 Dist. restrs. and SS energy: 52.916 (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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -2019.086327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.086327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.031382 (E_RNA) where: Base-Base interactions energy: -1340.159 where: short stacking energy: -516.287 Base-Backbone interact. energy: 1.766 local terms energy: -719.639229 where: bonds (distance) C4'-P energy: -153.754 bonds (distance) P-C4' energy: -173.595 flat angles C4'-P-C4' energy: -164.829 flat angles P-C4'-P energy: -94.248 tors. eta vs tors. theta energy: -133.213 Dist. restrs. and SS energy: 38.945 (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: 8 Temperature: 1.150000 Total energy: -1871.518967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.518967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.493214 (E_RNA) where: Base-Base interactions energy: -1231.460 where: short stacking energy: -502.824 Base-Backbone interact. energy: -2.370 local terms energy: -679.662872 where: bonds (distance) C4'-P energy: -177.887 bonds (distance) P-C4' energy: -147.558 flat angles C4'-P-C4' energy: -147.947 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -114.239 Dist. restrs. and SS energy: 41.974 (S_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: 8 Temperature: 1.200000 Total energy: -1807.318228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.318228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.057282 (E_RNA) where: Base-Base interactions energy: -1165.134 where: short stacking energy: -475.546 Base-Backbone interact. energy: 1.633 local terms energy: -683.556407 where: bonds (distance) C4'-P energy: -165.352 bonds (distance) P-C4' energy: -159.263 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -87.236 tors. eta vs tors. theta energy: -110.351 Dist. restrs. and SS energy: 39.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1864.521275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.521275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.618931 (E_RNA) where: Base-Base interactions energy: -1245.822 where: short stacking energy: -495.430 Base-Backbone interact. energy: 1.376 local terms energy: -665.173241 where: bonds (distance) C4'-P energy: -173.798 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -150.449 flat angles P-C4'-P energy: -63.760 tors. eta vs tors. theta energy: -139.136 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1841.608885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.608885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.090979 (E_RNA) where: Base-Base interactions energy: -1236.636 where: short stacking energy: -472.093 Base-Backbone interact. energy: 1.531 local terms energy: -633.985832 where: bonds (distance) C4'-P energy: -148.328 bonds (distance) P-C4' energy: -148.263 flat angles C4'-P-C4' energy: -145.591 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -113.578 Dist. restrs. and SS energy: 27.482 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1586.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.788073 (E_RNA) where: Base-Base interactions energy: -1058.002 where: short stacking energy: -431.957 Base-Backbone interact. energy: 2.290 local terms energy: -584.076276 where: bonds (distance) C4'-P energy: -140.781 bonds (distance) P-C4' energy: -142.907 flat angles C4'-P-C4' energy: -120.722 flat angles P-C4'-P energy: -86.885 tors. eta vs tors. theta energy: -92.781 Dist. restrs. and SS energy: 53.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2511.015652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.015652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.771155 (E_RNA) where: Base-Base interactions energy: -1656.084 where: short stacking energy: -668.227 Base-Backbone interact. energy: 0.070 local terms energy: -891.757813 where: bonds (distance) C4'-P energy: -185.226 bonds (distance) P-C4' energy: -194.834 flat angles C4'-P-C4' energy: -199.829 flat angles P-C4'-P energy: -118.024 tors. eta vs tors. theta energy: -193.846 Dist. restrs. and SS energy: 36.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2403.116843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.116843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.900818 (E_RNA) where: Base-Base interactions energy: -1560.342 where: short stacking energy: -665.168 Base-Backbone interact. energy: 3.837 local terms energy: -881.395785 where: bonds (distance) C4'-P energy: -175.608 bonds (distance) P-C4' energy: -174.754 flat angles C4'-P-C4' energy: -203.366 flat angles P-C4'-P energy: -125.788 tors. eta vs tors. theta energy: -201.879 Dist. restrs. and SS energy: 34.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2408.052491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.052491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.391396 (E_RNA) where: Base-Base interactions energy: -1597.420 where: short stacking energy: -652.518 Base-Backbone interact. energy: -0.486 local terms energy: -834.485300 where: bonds (distance) C4'-P energy: -180.013 bonds (distance) P-C4' energy: -161.705 flat angles C4'-P-C4' energy: -190.779 flat angles P-C4'-P energy: -117.863 tors. eta vs tors. theta energy: -184.126 Dist. restrs. and SS energy: 24.339 (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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2174.593518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.593518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.232145 (E_RNA) where: Base-Base interactions energy: -1436.761 where: short stacking energy: -566.732 Base-Backbone interact. energy: -0.677 local terms energy: -765.794878 where: bonds (distance) C4'-P energy: -173.185 bonds (distance) P-C4' energy: -174.993 flat angles C4'-P-C4' energy: -171.611 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -149.449 Dist. restrs. and SS energy: 28.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2054.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.710315 (E_RNA) where: Base-Base interactions energy: -1324.430 where: short stacking energy: -566.995 Base-Backbone interact. energy: 1.099 local terms energy: -770.379324 where: bonds (distance) C4'-P energy: -180.885 bonds (distance) P-C4' energy: -170.829 flat angles C4'-P-C4' energy: -164.539 flat angles P-C4'-P energy: -118.950 tors. eta vs tors. theta energy: -135.176 Dist. restrs. and SS energy: 39.440 (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: 9 Temperature: 1.150000 Total energy: -1939.802929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.802929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.015080 (E_RNA) where: Base-Base interactions energy: -1273.835 where: short stacking energy: -543.916 Base-Backbone interact. energy: -1.170 local terms energy: -702.009906 where: bonds (distance) C4'-P energy: -136.546 bonds (distance) P-C4' energy: -169.997 flat angles C4'-P-C4' energy: -160.825 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 37.212 (S_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: 9 Temperature: 1.200000 Total energy: -1946.468190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.468190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.643173 (E_RNA) where: Base-Base interactions energy: -1282.158 where: short stacking energy: -548.332 Base-Backbone interact. energy: -2.732 local terms energy: -698.753936 where: bonds (distance) C4'-P energy: -151.534 bonds (distance) P-C4' energy: -151.495 flat angles C4'-P-C4' energy: -172.706 flat angles P-C4'-P energy: -87.654 tors. eta vs tors. theta energy: -135.364 Dist. restrs. and SS energy: 37.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1901.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.535340 (E_RNA) where: Base-Base interactions energy: -1256.983 where: short stacking energy: -517.732 Base-Backbone interact. energy: 5.352 local terms energy: -695.904331 where: bonds (distance) C4'-P energy: -151.533 bonds (distance) P-C4' energy: -147.211 flat angles C4'-P-C4' energy: -153.157 flat angles P-C4'-P energy: -97.342 tors. eta vs tors. theta energy: -146.661 Dist. restrs. and SS energy: 45.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1897.506520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.506520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.192005 (E_RNA) where: Base-Base interactions energy: -1276.671 where: short stacking energy: -486.986 Base-Backbone interact. energy: -1.764 local terms energy: -631.756896 where: bonds (distance) C4'-P energy: -110.182 bonds (distance) P-C4' energy: -157.893 flat angles C4'-P-C4' energy: -147.113 flat angles P-C4'-P energy: -91.167 tors. eta vs tors. theta energy: -125.401 Dist. restrs. and SS energy: 12.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1591.210105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.210105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.795953 (E_RNA) where: Base-Base interactions energy: -1070.423 where: short stacking energy: -415.811 Base-Backbone interact. energy: -1.106 local terms energy: -580.267391 where: bonds (distance) C4'-P energy: -138.644 bonds (distance) P-C4' energy: -130.114 flat angles C4'-P-C4' energy: -141.065 flat angles P-C4'-P energy: -71.686 tors. eta vs tors. theta energy: -98.759 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2519.926629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.926629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.278476 (E_RNA) where: Base-Base interactions energy: -1684.917 where: short stacking energy: -679.783 Base-Backbone interact. energy: -3.790 local terms energy: -864.571189 where: bonds (distance) C4'-P energy: -179.198 bonds (distance) P-C4' energy: -178.737 flat angles C4'-P-C4' energy: -190.365 flat angles P-C4'-P energy: -127.064 tors. eta vs tors. theta energy: -189.207 Dist. restrs. and SS energy: 33.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2469.227107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.227107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.957834 (E_RNA) where: Base-Base interactions energy: -1628.678 where: short stacking energy: -707.659 Base-Backbone interact. energy: -1.486 local terms energy: -869.794162 where: bonds (distance) C4'-P energy: -175.486 bonds (distance) P-C4' energy: -172.245 flat angles C4'-P-C4' energy: -183.383 flat angles P-C4'-P energy: -119.954 tors. eta vs tors. theta energy: -218.726 Dist. restrs. and SS energy: 30.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2492.273331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.273331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.872722 (E_RNA) where: Base-Base interactions energy: -1693.296 where: short stacking energy: -687.805 Base-Backbone interact. energy: 0.221 local terms energy: -817.797322 where: bonds (distance) C4'-P energy: -183.928 bonds (distance) P-C4' energy: -163.222 flat angles C4'-P-C4' energy: -167.690 flat angles P-C4'-P energy: -108.855 tors. eta vs tors. theta energy: -194.102 Dist. restrs. and SS energy: 18.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2192.160676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.160676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.821372 (E_RNA) where: Base-Base interactions energy: -1434.377 where: short stacking energy: -593.204 Base-Backbone interact. energy: -1.686 local terms energy: -788.757540 where: bonds (distance) C4'-P energy: -172.727 bonds (distance) P-C4' energy: -163.239 flat angles C4'-P-C4' energy: -188.617 flat angles P-C4'-P energy: -99.218 tors. eta vs tors. theta energy: -164.956 Dist. restrs. and SS energy: 32.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2075.645763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.645763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.223453 (E_RNA) where: Base-Base interactions energy: -1369.824 where: short stacking energy: -529.728 Base-Backbone interact. energy: -1.004 local terms energy: -744.395467 where: bonds (distance) C4'-P energy: -172.110 bonds (distance) P-C4' energy: -176.895 flat angles C4'-P-C4' energy: -172.267 flat angles P-C4'-P energy: -81.959 tors. eta vs tors. theta energy: -141.165 Dist. restrs. and SS energy: 39.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -2056.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.089937 (E_RNA) where: Base-Base interactions energy: -1349.607 where: short stacking energy: -554.407 Base-Backbone interact. energy: -3.733 local terms energy: -726.749969 where: bonds (distance) C4'-P energy: -165.468 bonds (distance) P-C4' energy: -163.217 flat angles C4'-P-C4' energy: -141.802 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -155.231 Dist. restrs. and SS energy: 24.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1924.684424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.684424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.686993 (E_RNA) where: Base-Base interactions energy: -1278.840 where: short stacking energy: -520.878 Base-Backbone interact. energy: 1.801 local terms energy: -680.647190 where: bonds (distance) C4'-P energy: -150.601 bonds (distance) P-C4' energy: -158.554 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -84.712 tors. eta vs tors. theta energy: -142.582 Dist. restrs. and SS energy: 33.003 (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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1934.895783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.822356 (E_RNA) where: Base-Base interactions energy: -1294.130 where: short stacking energy: -500.635 Base-Backbone interact. energy: -3.127 local terms energy: -673.565563 where: bonds (distance) C4'-P energy: -152.890 bonds (distance) P-C4' energy: -141.329 flat angles C4'-P-C4' energy: -153.591 flat angles P-C4'-P energy: -90.993 tors. eta vs tors. theta energy: -134.761 Dist. restrs. and SS energy: 35.927 (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: 10 Temperature: 1.300000 Total energy: -1865.235298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.235298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.450652 (E_RNA) where: Base-Base interactions energy: -1234.440 where: short stacking energy: -478.868 Base-Backbone interact. energy: 0.088 local terms energy: -662.098240 where: bonds (distance) C4'-P energy: -155.394 bonds (distance) P-C4' energy: -132.918 flat angles C4'-P-C4' energy: -145.602 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -125.303 Dist. restrs. and SS energy: 31.215 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1595.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.160107 (E_RNA) where: Base-Base interactions energy: -1077.032 where: short stacking energy: -429.212 Base-Backbone interact. energy: 0.713 local terms energy: -574.840263 where: bonds (distance) C4'-P energy: -141.932 bonds (distance) P-C4' energy: -144.538 flat angles C4'-P-C4' energy: -127.942 flat angles P-C4'-P energy: -70.333 tors. eta vs tors. theta energy: -90.095 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2614.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.688676 (E_RNA) where: Base-Base interactions energy: -1765.013 where: short stacking energy: -735.100 Base-Backbone interact. energy: -2.607 local terms energy: -880.069436 where: bonds (distance) C4'-P energy: -179.774 bonds (distance) P-C4' energy: -175.262 flat angles C4'-P-C4' energy: -193.305 flat angles P-C4'-P energy: -121.833 tors. eta vs tors. theta energy: -209.895 Dist. restrs. and SS energy: 33.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2612.135968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.135968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.078349 (E_RNA) where: Base-Base interactions energy: -1751.092 where: short stacking energy: -769.262 Base-Backbone interact. energy: -1.968 local terms energy: -887.018379 where: bonds (distance) C4'-P energy: -175.430 bonds (distance) P-C4' energy: -178.684 flat angles C4'-P-C4' energy: -188.616 flat angles P-C4'-P energy: -130.733 tors. eta vs tors. theta energy: -213.556 Dist. restrs. and SS energy: 27.942 (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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2398.805061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.805061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.283821 (E_RNA) where: Base-Base interactions energy: -1573.472 where: short stacking energy: -642.196 Base-Backbone interact. energy: 0.773 local terms energy: -858.584815 where: bonds (distance) C4'-P energy: -187.781 bonds (distance) P-C4' energy: -178.711 flat angles C4'-P-C4' energy: -185.822 flat angles P-C4'-P energy: -107.414 tors. eta vs tors. theta energy: -198.857 Dist. restrs. and SS energy: 32.479 (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: 11 Temperature: 1.050000 Total energy: -2288.808740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.808740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.796454 (E_RNA) where: Base-Base interactions energy: -1551.368 where: short stacking energy: -651.635 Base-Backbone interact. energy: 2.801 local terms energy: -777.230039 where: bonds (distance) C4'-P energy: -160.581 bonds (distance) P-C4' energy: -179.821 flat angles C4'-P-C4' energy: -164.326 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -169.322 Dist. restrs. and SS energy: 36.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2122.980099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.980099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.904930 (E_RNA) where: Base-Base interactions energy: -1423.713 where: short stacking energy: -604.382 Base-Backbone interact. energy: -1.105 local terms energy: -742.086460 where: bonds (distance) C4'-P energy: -177.249 bonds (distance) P-C4' energy: -161.974 flat angles C4'-P-C4' energy: -167.583 flat angles P-C4'-P energy: -92.811 tors. eta vs tors. theta energy: -142.470 Dist. restrs. and SS energy: 43.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2014.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.874244 (E_RNA) where: Base-Base interactions energy: -1307.147 where: short stacking energy: -520.698 Base-Backbone interact. energy: -0.053 local terms energy: -739.674092 where: bonds (distance) C4'-P energy: -161.389 bonds (distance) P-C4' energy: -170.486 flat angles C4'-P-C4' energy: -151.407 flat angles P-C4'-P energy: -115.251 tors. eta vs tors. theta energy: -141.141 Dist. restrs. and SS energy: 32.714 (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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1933.383710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.383710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.484497 (E_RNA) where: Base-Base interactions energy: -1310.815 where: short stacking energy: -535.660 Base-Backbone interact. energy: -3.193 local terms energy: -659.475810 where: bonds (distance) C4'-P energy: -136.807 bonds (distance) P-C4' energy: -132.432 flat angles C4'-P-C4' energy: -167.569 flat angles P-C4'-P energy: -74.953 tors. eta vs tors. theta energy: -147.715 Dist. restrs. and SS energy: 40.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -2017.967388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.967388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.832352 (E_RNA) where: Base-Base interactions energy: -1306.736 where: short stacking energy: -539.836 Base-Backbone interact. energy: -0.265 local terms energy: -747.831799 where: bonds (distance) C4'-P energy: -153.769 bonds (distance) P-C4' energy: -157.557 flat angles C4'-P-C4' energy: -165.184 flat angles P-C4'-P energy: -119.693 tors. eta vs tors. theta energy: -151.629 Dist. restrs. and SS energy: 36.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1960.858207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.858207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.513049 (E_RNA) where: Base-Base interactions energy: -1291.938 where: short stacking energy: -529.386 Base-Backbone interact. energy: 0.507 local terms energy: -705.081416 where: bonds (distance) C4'-P energy: -126.439 bonds (distance) P-C4' energy: -148.641 flat angles C4'-P-C4' energy: -161.268 flat angles P-C4'-P energy: -96.031 tors. eta vs tors. theta energy: -172.702 Dist. restrs. and SS energy: 35.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1644.454578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.454578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.857528 (E_RNA) where: Base-Base interactions energy: -1070.988 where: short stacking energy: -465.506 Base-Backbone interact. energy: 6.773 local terms energy: -629.642111 where: bonds (distance) C4'-P energy: -140.316 bonds (distance) P-C4' energy: -149.513 flat angles C4'-P-C4' energy: -137.971 flat angles P-C4'-P energy: -68.011 tors. eta vs tors. theta energy: -133.833 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2644.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.000391 (E_RNA) where: Base-Base interactions energy: -1765.118 where: short stacking energy: -733.443 Base-Backbone interact. energy: -2.264 local terms energy: -903.617479 where: bonds (distance) C4'-P energy: -176.668 bonds (distance) P-C4' energy: -199.319 flat angles C4'-P-C4' energy: -197.677 flat angles P-C4'-P energy: -128.235 tors. eta vs tors. theta energy: -201.717 Dist. restrs. and SS energy: 26.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2668.150398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.150398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.430514 (E_RNA) where: Base-Base interactions energy: -1808.108 where: short stacking energy: -750.424 Base-Backbone interact. energy: 0.387 local terms energy: -878.709562 where: bonds (distance) C4'-P energy: -168.842 bonds (distance) P-C4' energy: -168.137 flat angles C4'-P-C4' energy: -206.859 flat angles P-C4'-P energy: -112.089 tors. eta vs tors. theta energy: -222.783 Dist. restrs. and SS energy: 18.280 (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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2429.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.315022 (E_RNA) where: Base-Base interactions energy: -1632.290 where: short stacking energy: -678.771 Base-Backbone interact. energy: -0.609 local terms energy: -820.416571 where: bonds (distance) C4'-P energy: -172.594 bonds (distance) P-C4' energy: -171.648 flat angles C4'-P-C4' energy: -176.263 flat angles P-C4'-P energy: -104.397 tors. eta vs tors. theta energy: -195.515 Dist. restrs. and SS energy: 23.694 (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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2259.105713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.105713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.280696 (E_RNA) where: Base-Base interactions energy: -1477.639 where: short stacking energy: -599.885 Base-Backbone interact. energy: 0.208 local terms energy: -809.850029 where: bonds (distance) C4'-P energy: -178.217 bonds (distance) P-C4' energy: -184.091 flat angles C4'-P-C4' energy: -166.181 flat angles P-C4'-P energy: -112.457 tors. eta vs tors. theta energy: -168.904 Dist. restrs. and SS energy: 28.175 (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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2207.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.482047 (E_RNA) where: Base-Base interactions energy: -1479.620 where: short stacking energy: -611.204 Base-Backbone interact. energy: -1.866 local terms energy: -756.995249 where: bonds (distance) C4'-P energy: -158.808 bonds (distance) P-C4' energy: -156.629 flat angles C4'-P-C4' energy: -174.674 flat angles P-C4'-P energy: -96.088 tors. eta vs tors. theta energy: -170.796 Dist. restrs. and SS energy: 31.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -2067.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.724766 (E_RNA) where: Base-Base interactions energy: -1410.078 where: short stacking energy: -581.523 Base-Backbone interact. energy: -0.910 local terms energy: -674.736545 where: bonds (distance) C4'-P energy: -144.340 bonds (distance) P-C4' energy: -133.483 flat angles C4'-P-C4' energy: -159.688 flat angles P-C4'-P energy: -95.688 tors. eta vs tors. theta energy: -141.537 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -2103.851030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.851030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.992497 (E_RNA) where: Base-Base interactions energy: -1441.937 where: short stacking energy: -561.861 Base-Backbone interact. energy: 2.751 local terms energy: -696.807402 where: bonds (distance) C4'-P energy: -147.147 bonds (distance) P-C4' energy: -147.800 flat angles C4'-P-C4' energy: -164.338 flat angles P-C4'-P energy: -98.372 tors. eta vs tors. theta energy: -139.150 Dist. restrs. and SS energy: 32.141 (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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1921.471245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.471245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.299273 (E_RNA) where: Base-Base interactions energy: -1293.731 where: short stacking energy: -530.694 Base-Backbone interact. energy: 4.286 local terms energy: -674.854201 where: bonds (distance) C4'-P energy: -145.603 bonds (distance) P-C4' energy: -177.873 flat angles C4'-P-C4' energy: -121.509 flat angles P-C4'-P energy: -103.373 tors. eta vs tors. theta energy: -126.496 Dist. restrs. and SS energy: 42.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1923.881541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.881541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.432601 (E_RNA) where: Base-Base interactions energy: -1317.285 where: short stacking energy: -523.327 Base-Backbone interact. energy: 3.593 local terms energy: -634.740612 where: bonds (distance) C4'-P energy: -140.040 bonds (distance) P-C4' energy: -142.298 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -85.973 tors. eta vs tors. theta energy: -136.817 Dist. restrs. and SS energy: 24.551 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1648.084777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.084777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.123623 (E_RNA) where: Base-Base interactions energy: -1106.406 where: short stacking energy: -453.505 Base-Backbone interact. energy: -1.669 local terms energy: -582.048882 where: bonds (distance) C4'-P energy: -133.912 bonds (distance) P-C4' energy: -158.052 flat angles C4'-P-C4' energy: -127.665 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -97.751 Dist. restrs. and SS energy: 42.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2660.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.307953 (E_RNA) where: Base-Base interactions energy: -1771.039 where: short stacking energy: -732.023 Base-Backbone interact. energy: -5.217 local terms energy: -907.052499 where: bonds (distance) C4'-P energy: -177.116 bonds (distance) P-C4' energy: -192.557 flat angles C4'-P-C4' energy: -201.137 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -218.825 Dist. restrs. and SS energy: 22.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2665.200098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.200098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.116484 (E_RNA) where: Base-Base interactions energy: -1781.301 where: short stacking energy: -731.278 Base-Backbone interact. energy: 3.954 local terms energy: -903.769883 where: bonds (distance) C4'-P energy: -170.224 bonds (distance) P-C4' energy: -172.343 flat angles C4'-P-C4' energy: -195.929 flat angles P-C4'-P energy: -125.790 tors. eta vs tors. theta energy: -239.484 Dist. restrs. and SS energy: 15.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2494.437681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.437681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.029215 (E_RNA) where: Base-Base interactions energy: -1662.775 where: short stacking energy: -711.299 Base-Backbone interact. energy: -1.878 local terms energy: -848.376364 where: bonds (distance) C4'-P energy: -173.735 bonds (distance) P-C4' energy: -183.926 flat angles C4'-P-C4' energy: -183.727 flat angles P-C4'-P energy: -96.521 tors. eta vs tors. theta energy: -210.467 Dist. restrs. and SS energy: 18.592 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2315.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.192115 (E_RNA) where: Base-Base interactions energy: -1517.078 where: short stacking energy: -612.724 Base-Backbone interact. energy: -2.211 local terms energy: -816.902758 where: bonds (distance) C4'-P energy: -171.670 bonds (distance) P-C4' energy: -172.404 flat angles C4'-P-C4' energy: -174.237 flat angles P-C4'-P energy: -115.899 tors. eta vs tors. theta energy: -182.693 Dist. restrs. and SS energy: 20.811 (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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2196.429245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.429245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.195153 (E_RNA) where: Base-Base interactions energy: -1464.934 where: short stacking energy: -566.936 Base-Backbone interact. energy: 3.792 local terms energy: -763.052492 where: bonds (distance) C4'-P energy: -156.617 bonds (distance) P-C4' energy: -167.132 flat angles C4'-P-C4' energy: -176.025 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -163.821 Dist. restrs. and SS energy: 27.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2078.503399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.503399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.410922 (E_RNA) where: Base-Base interactions energy: -1403.166 where: short stacking energy: -567.809 Base-Backbone interact. energy: 4.667 local terms energy: -702.911597 where: bonds (distance) C4'-P energy: -149.058 bonds (distance) P-C4' energy: -164.768 flat angles C4'-P-C4' energy: -154.193 flat angles P-C4'-P energy: -92.462 tors. eta vs tors. theta energy: -142.431 Dist. restrs. and SS energy: 22.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -2232.208083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.208083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.455182 (E_RNA) where: Base-Base interactions energy: -1512.520 where: short stacking energy: -632.433 Base-Backbone interact. energy: -0.824 local terms energy: -747.111279 where: bonds (distance) C4'-P energy: -128.345 bonds (distance) P-C4' energy: -182.732 flat angles C4'-P-C4' energy: -165.797 flat angles P-C4'-P energy: -92.121 tors. eta vs tors. theta energy: -178.115 Dist. restrs. and SS energy: 28.247 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -2060.919467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.484878 (E_RNA) where: Base-Base interactions energy: -1366.499 where: short stacking energy: -552.992 Base-Backbone interact. energy: -3.280 local terms energy: -714.706488 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -170.777 flat angles C4'-P-C4' energy: -145.123 flat angles P-C4'-P energy: -120.122 tors. eta vs tors. theta energy: -155.196 Dist. restrs. and SS energy: 23.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1908.960587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.960587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.766653 (E_RNA) where: Base-Base interactions energy: -1255.894 where: short stacking energy: -482.203 Base-Backbone interact. energy: -1.818 local terms energy: -686.054670 where: bonds (distance) C4'-P energy: -125.146 bonds (distance) P-C4' energy: -158.986 flat angles C4'-P-C4' energy: -164.426 flat angles P-C4'-P energy: -100.792 tors. eta vs tors. theta energy: -136.704 Dist. restrs. and SS energy: 34.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1682.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.709326 (E_RNA) where: Base-Base interactions energy: -1130.572 where: short stacking energy: -460.415 Base-Backbone interact. energy: 1.401 local terms energy: -600.537619 where: bonds (distance) C4'-P energy: -132.272 bonds (distance) P-C4' energy: -149.164 flat angles C4'-P-C4' energy: -124.258 flat angles P-C4'-P energy: -80.066 tors. eta vs tors. theta energy: -114.777 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2811.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.186739 (E_RNA) where: Base-Base interactions energy: -1901.463 where: short stacking energy: -810.900 Base-Backbone interact. energy: 1.645 local terms energy: -923.368392 where: bonds (distance) C4'-P energy: -175.420 bonds (distance) P-C4' energy: -178.383 flat angles C4'-P-C4' energy: -208.252 flat angles P-C4'-P energy: -118.677 tors. eta vs tors. theta energy: -242.636 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2566.886947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.886947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.870910 (E_RNA) where: Base-Base interactions energy: -1715.573 where: short stacking energy: -695.033 Base-Backbone interact. energy: -4.485 local terms energy: -869.813050 where: bonds (distance) C4'-P energy: -183.694 bonds (distance) P-C4' energy: -173.666 flat angles C4'-P-C4' energy: -200.190 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -195.849 Dist. restrs. and SS energy: 22.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2527.762997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.687301 (E_RNA) where: Base-Base interactions energy: -1713.125 where: short stacking energy: -696.150 Base-Backbone interact. energy: -1.892 local terms energy: -838.670696 where: bonds (distance) C4'-P energy: -176.524 bonds (distance) P-C4' energy: -167.869 flat angles C4'-P-C4' energy: -192.542 flat angles P-C4'-P energy: -99.412 tors. eta vs tors. theta energy: -202.325 Dist. restrs. and SS energy: 25.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2361.640990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.640990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.664296 (E_RNA) where: Base-Base interactions energy: -1548.569 where: short stacking energy: -607.698 Base-Backbone interact. energy: -0.409 local terms energy: -830.686044 where: bonds (distance) C4'-P energy: -183.391 bonds (distance) P-C4' energy: -173.268 flat angles C4'-P-C4' energy: -169.007 flat angles P-C4'-P energy: -127.254 tors. eta vs tors. theta energy: -177.766 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2299.973153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.973153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.508904 (E_RNA) where: Base-Base interactions energy: -1574.783 where: short stacking energy: -642.405 Base-Backbone interact. energy: -2.579 local terms energy: -749.146815 where: bonds (distance) C4'-P energy: -151.633 bonds (distance) P-C4' energy: -156.348 flat angles C4'-P-C4' energy: -166.463 flat angles P-C4'-P energy: -93.483 tors. eta vs tors. theta energy: -181.220 Dist. restrs. and SS energy: 26.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2096.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.930849 (E_RNA) where: Base-Base interactions energy: -1430.842 where: short stacking energy: -586.654 Base-Backbone interact. energy: 0.068 local terms energy: -696.156900 where: bonds (distance) C4'-P energy: -157.751 bonds (distance) P-C4' energy: -144.967 flat angles C4'-P-C4' energy: -166.464 flat angles P-C4'-P energy: -79.013 tors. eta vs tors. theta energy: -147.962 Dist. restrs. and SS energy: 29.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2269.939391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.939391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.697701 (E_RNA) where: Base-Base interactions energy: -1515.371 where: short stacking energy: -598.520 Base-Backbone interact. energy: -3.249 local terms energy: -784.077068 where: bonds (distance) C4'-P energy: -155.436 bonds (distance) P-C4' energy: -169.135 flat angles C4'-P-C4' energy: -175.531 flat angles P-C4'-P energy: -105.409 tors. eta vs tors. theta energy: -178.567 Dist. restrs. and SS energy: 32.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -2137.803247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.803247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.117150 (E_RNA) where: Base-Base interactions energy: -1453.505 where: short stacking energy: -578.558 Base-Backbone interact. energy: -1.165 local terms energy: -692.446905 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -170.528 flat angles C4'-P-C4' energy: -148.122 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -162.545 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1831.656937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.656937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.620047 (E_RNA) where: Base-Base interactions energy: -1250.983 where: short stacking energy: -514.471 Base-Backbone interact. energy: 3.511 local terms energy: -629.148226 where: bonds (distance) C4'-P energy: -142.720 bonds (distance) P-C4' energy: -136.211 flat angles C4'-P-C4' energy: -136.025 flat angles P-C4'-P energy: -85.671 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 44.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1800.747018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.747018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.233446 (E_RNA) where: Base-Base interactions energy: -1194.222 where: short stacking energy: -446.762 Base-Backbone interact. energy: -0.132 local terms energy: -633.879229 where: bonds (distance) C4'-P energy: -154.236 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -88.487 tors. eta vs tors. theta energy: -119.702 Dist. restrs. and SS energy: 27.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2818.901563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.901563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.070284 (E_RNA) where: Base-Base interactions energy: -1902.010 where: short stacking energy: -800.179 Base-Backbone interact. energy: -0.533 local terms energy: -928.527329 where: bonds (distance) C4'-P energy: -172.608 bonds (distance) P-C4' energy: -188.599 flat angles C4'-P-C4' energy: -204.255 flat angles P-C4'-P energy: -122.958 tors. eta vs tors. theta energy: -240.108 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2601.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.783046 (E_RNA) where: Base-Base interactions energy: -1750.916 where: short stacking energy: -711.546 Base-Backbone interact. energy: -5.327 local terms energy: -875.540095 where: bonds (distance) C4'-P energy: -179.223 bonds (distance) P-C4' energy: -177.615 flat angles C4'-P-C4' energy: -199.188 flat angles P-C4'-P energy: -107.555 tors. eta vs tors. theta energy: -211.960 Dist. restrs. and SS energy: 29.890 (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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2540.457111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.457111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.451365 (E_RNA) where: Base-Base interactions energy: -1701.107 where: short stacking energy: -705.935 Base-Backbone interact. energy: 0.764 local terms energy: -868.108301 where: bonds (distance) C4'-P energy: -186.533 bonds (distance) P-C4' energy: -174.084 flat angles C4'-P-C4' energy: -190.525 flat angles P-C4'-P energy: -113.594 tors. eta vs tors. theta energy: -203.372 Dist. restrs. and SS energy: 27.994 (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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2455.593310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.593310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.430870 (E_RNA) where: Base-Base interactions energy: -1649.293 where: short stacking energy: -679.791 Base-Backbone interact. energy: -4.253 local terms energy: -825.885281 where: bonds (distance) C4'-P energy: -161.642 bonds (distance) P-C4' energy: -180.428 flat angles C4'-P-C4' energy: -167.409 flat angles P-C4'-P energy: -110.225 tors. eta vs tors. theta energy: -206.180 Dist. restrs. and SS energy: 23.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2228.444987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.444987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.395830 (E_RNA) where: Base-Base interactions energy: -1512.706 where: short stacking energy: -577.925 Base-Backbone interact. energy: 1.890 local terms energy: -733.579731 where: bonds (distance) C4'-P energy: -154.676 bonds (distance) P-C4' energy: -156.425 flat angles C4'-P-C4' energy: -173.029 flat angles P-C4'-P energy: -91.081 tors. eta vs tors. theta energy: -158.369 Dist. restrs. and SS energy: 15.951 (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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2356.866917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.866917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.035872 (E_RNA) where: Base-Base interactions energy: -1595.632 where: short stacking energy: -647.821 Base-Backbone interact. energy: -0.786 local terms energy: -786.617295 where: bonds (distance) C4'-P energy: -142.673 bonds (distance) P-C4' energy: -159.015 flat angles C4'-P-C4' energy: -169.637 flat angles P-C4'-P energy: -118.078 tors. eta vs tors. theta energy: -197.214 Dist. restrs. and SS energy: 26.169 (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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2022.853186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.853186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.440818 (E_RNA) where: Base-Base interactions energy: -1373.135 where: short stacking energy: -540.320 Base-Backbone interact. energy: -1.398 local terms energy: -680.907175 where: bonds (distance) C4'-P energy: -148.776 bonds (distance) P-C4' energy: -152.561 flat angles C4'-P-C4' energy: -131.608 flat angles P-C4'-P energy: -102.917 tors. eta vs tors. theta energy: -145.045 Dist. restrs. and SS energy: 32.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -2100.762164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.762164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.974441 (E_RNA) where: Base-Base interactions energy: -1435.901 where: short stacking energy: -579.450 Base-Backbone interact. energy: -4.392 local terms energy: -679.681460 where: bonds (distance) C4'-P energy: -121.203 bonds (distance) P-C4' energy: -158.228 flat angles C4'-P-C4' energy: -151.620 flat angles P-C4'-P energy: -91.628 tors. eta vs tors. theta energy: -157.003 Dist. restrs. and SS energy: 19.212 (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: 15 Temperature: 1.300000 Total energy: -1863.741038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.741038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.622756 (E_RNA) where: Base-Base interactions energy: -1232.974 where: short stacking energy: -509.652 Base-Backbone interact. energy: 1.205 local terms energy: -671.853445 where: bonds (distance) C4'-P energy: -144.486 bonds (distance) P-C4' energy: -138.201 flat angles C4'-P-C4' energy: -152.747 flat angles P-C4'-P energy: -97.076 tors. eta vs tors. theta energy: -139.343 Dist. restrs. and SS energy: 39.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1697.714484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.232743 (E_RNA) where: Base-Base interactions energy: -1158.064 where: short stacking energy: -466.475 Base-Backbone interact. energy: 0.026 local terms energy: -598.194275 where: bonds (distance) C4'-P energy: -152.871 bonds (distance) P-C4' energy: -140.095 flat angles C4'-P-C4' energy: -126.012 flat angles P-C4'-P energy: -81.617 tors. eta vs tors. theta energy: -97.599 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2820.902550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.902550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.315635 (E_RNA) where: Base-Base interactions energy: -1915.167 where: short stacking energy: -820.166 Base-Backbone interact. energy: -0.795 local terms energy: -916.353358 where: bonds (distance) C4'-P energy: -156.016 bonds (distance) P-C4' energy: -183.483 flat angles C4'-P-C4' energy: -193.902 flat angles P-C4'-P energy: -118.002 tors. eta vs tors. theta energy: -264.950 Dist. restrs. and SS energy: 11.413 (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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2591.153042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.153042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.355138 (E_RNA) where: Base-Base interactions energy: -1747.559 where: short stacking energy: -700.677 Base-Backbone interact. energy: -3.312 local terms energy: -874.483473 where: bonds (distance) C4'-P energy: -190.559 bonds (distance) P-C4' energy: -174.940 flat angles C4'-P-C4' energy: -170.758 flat angles P-C4'-P energy: -113.976 tors. eta vs tors. theta energy: -224.250 Dist. restrs. and SS energy: 34.202 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2571.726471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.726471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.840095 (E_RNA) where: Base-Base interactions energy: -1742.184 where: short stacking energy: -722.248 Base-Backbone interact. energy: -3.437 local terms energy: -848.219487 where: bonds (distance) C4'-P energy: -161.990 bonds (distance) P-C4' energy: -171.609 flat angles C4'-P-C4' energy: -180.850 flat angles P-C4'-P energy: -126.962 tors. eta vs tors. theta energy: -206.809 Dist. restrs. and SS energy: 22.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2467.243481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.899972 (E_RNA) where: Base-Base interactions energy: -1675.176 where: short stacking energy: -670.397 Base-Backbone interact. energy: -3.285 local terms energy: -817.438609 where: bonds (distance) C4'-P energy: -158.141 bonds (distance) P-C4' energy: -170.376 flat angles C4'-P-C4' energy: -188.916 flat angles P-C4'-P energy: -96.350 tors. eta vs tors. theta energy: -203.655 Dist. restrs. and SS energy: 28.656 (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: 16 Temperature: 1.100000 Total energy: -2506.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.699825 (E_RNA) where: Base-Base interactions energy: -1697.385 where: short stacking energy: -711.729 Base-Backbone interact. energy: -0.490 local terms energy: -828.824201 where: bonds (distance) C4'-P energy: -154.138 bonds (distance) P-C4' energy: -175.699 flat angles C4'-P-C4' energy: -167.957 flat angles P-C4'-P energy: -112.643 tors. eta vs tors. theta energy: -218.387 Dist. restrs. and SS energy: 19.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2117.934389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.934389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.786273 (E_RNA) where: Base-Base interactions energy: -1413.416 where: short stacking energy: -548.587 Base-Backbone interact. energy: 4.054 local terms energy: -729.423766 where: bonds (distance) C4'-P energy: -150.236 bonds (distance) P-C4' energy: -158.728 flat angles C4'-P-C4' energy: -180.947 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -147.771 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2245.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.929086 (E_RNA) where: Base-Base interactions energy: -1530.970 where: short stacking energy: -634.320 Base-Backbone interact. energy: 0.017 local terms energy: -742.975810 where: bonds (distance) C4'-P energy: -131.507 bonds (distance) P-C4' energy: -165.680 flat angles C4'-P-C4' energy: -173.849 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -170.991 Dist. restrs. and SS energy: 28.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -2071.828540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.828540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.756906 (E_RNA) where: Base-Base interactions energy: -1395.532 where: short stacking energy: -562.139 Base-Backbone interact. energy: 7.160 local terms energy: -711.384818 where: bonds (distance) C4'-P energy: -161.128 bonds (distance) P-C4' energy: -159.393 flat angles C4'-P-C4' energy: -144.292 flat angles P-C4'-P energy: -87.545 tors. eta vs tors. theta energy: -159.027 Dist. restrs. and SS energy: 27.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1905.026193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.026193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.102982 (E_RNA) where: Base-Base interactions energy: -1291.298 where: short stacking energy: -535.959 Base-Backbone interact. energy: 4.054 local terms energy: -650.859295 where: bonds (distance) C4'-P energy: -127.941 bonds (distance) P-C4' energy: -142.096 flat angles C4'-P-C4' energy: -141.934 flat angles P-C4'-P energy: -88.654 tors. eta vs tors. theta energy: -150.234 Dist. restrs. and SS energy: 33.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1691.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.832067 (E_RNA) where: Base-Base interactions energy: -1149.919 where: short stacking energy: -449.034 Base-Backbone interact. energy: 4.655 local terms energy: -581.567342 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -144.053 flat angles C4'-P-C4' energy: -125.514 flat angles P-C4'-P energy: -90.547 tors. eta vs tors. theta energy: -105.398 Dist. restrs. and SS energy: 35.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2889.939328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.939328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.563818 (E_RNA) where: Base-Base interactions energy: -1960.598 where: short stacking energy: -831.663 Base-Backbone interact. energy: -6.708 local terms energy: -933.257952 where: bonds (distance) C4'-P energy: -186.089 bonds (distance) P-C4' energy: -177.825 flat angles C4'-P-C4' energy: -191.932 flat angles P-C4'-P energy: -126.043 tors. eta vs tors. theta energy: -251.369 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2592.228064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.228064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.466509 (E_RNA) where: Base-Base interactions energy: -1775.066 where: short stacking energy: -687.637 Base-Backbone interact. energy: -0.327 local terms energy: -852.074061 where: bonds (distance) C4'-P energy: -168.432 bonds (distance) P-C4' energy: -179.168 flat angles C4'-P-C4' energy: -199.989 flat angles P-C4'-P energy: -112.741 tors. eta vs tors. theta energy: -191.745 Dist. restrs. and SS energy: 35.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2570.360494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.360494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.123849 (E_RNA) where: Base-Base interactions energy: -1732.526 where: short stacking energy: -715.470 Base-Backbone interact. energy: -0.656 local terms energy: -858.941988 where: bonds (distance) C4'-P energy: -168.235 bonds (distance) P-C4' energy: -181.683 flat angles C4'-P-C4' energy: -195.601 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -207.316 Dist. restrs. and SS energy: 21.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2597.354639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.354639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.964380 (E_RNA) where: Base-Base interactions energy: -1747.496 where: short stacking energy: -739.567 Base-Backbone interact. energy: -2.199 local terms energy: -863.269461 where: bonds (distance) C4'-P energy: -169.189 bonds (distance) P-C4' energy: -162.326 flat angles C4'-P-C4' energy: -195.324 flat angles P-C4'-P energy: -107.473 tors. eta vs tors. theta energy: -228.957 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2408.580511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.580511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.271744 (E_RNA) where: Base-Base interactions energy: -1638.944 where: short stacking energy: -667.622 Base-Backbone interact. energy: -2.077 local terms energy: -796.250924 where: bonds (distance) C4'-P energy: -166.911 bonds (distance) P-C4' energy: -164.350 flat angles C4'-P-C4' energy: -158.903 flat angles P-C4'-P energy: -101.722 tors. eta vs tors. theta energy: -204.365 Dist. restrs. and SS energy: 28.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2361.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.641939 (E_RNA) where: Base-Base interactions energy: -1626.943 where: short stacking energy: -639.559 Base-Backbone interact. energy: 1.600 local terms energy: -756.298557 where: bonds (distance) C4'-P energy: -154.805 bonds (distance) P-C4' energy: -159.612 flat angles C4'-P-C4' energy: -151.899 flat angles P-C4'-P energy: -108.093 tors. eta vs tors. theta energy: -181.890 Dist. restrs. and SS energy: 20.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -2001.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.575446 (E_RNA) where: Base-Base interactions energy: -1342.102 where: short stacking energy: -550.376 Base-Backbone interact. energy: 3.174 local terms energy: -687.646789 where: bonds (distance) C4'-P energy: -159.481 bonds (distance) P-C4' energy: -150.085 flat angles C4'-P-C4' energy: -144.348 flat angles P-C4'-P energy: -74.135 tors. eta vs tors. theta energy: -159.598 Dist. restrs. and SS energy: 25.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2063.813246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.813246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.019548 (E_RNA) where: Base-Base interactions energy: -1366.233 where: short stacking energy: -567.602 Base-Backbone interact. energy: 1.269 local terms energy: -725.055442 where: bonds (distance) C4'-P energy: -170.022 bonds (distance) P-C4' energy: -143.318 flat angles C4'-P-C4' energy: -170.656 flat angles P-C4'-P energy: -77.928 tors. eta vs tors. theta energy: -163.132 Dist. restrs. and SS energy: 26.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1932.535896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.535896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.413053 (E_RNA) where: Base-Base interactions energy: -1279.644 where: short stacking energy: -545.603 Base-Backbone interact. energy: -2.305 local terms energy: -682.464178 where: bonds (distance) C4'-P energy: -163.403 bonds (distance) P-C4' energy: -142.937 flat angles C4'-P-C4' energy: -150.979 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -141.596 Dist. restrs. and SS energy: 31.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1661.061888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.061888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.739318 (E_RNA) where: Base-Base interactions energy: -1114.706 where: short stacking energy: -446.728 Base-Backbone interact. energy: 1.383 local terms energy: -584.416188 where: bonds (distance) C4'-P energy: -122.570 bonds (distance) P-C4' energy: -146.729 flat angles C4'-P-C4' energy: -133.601 flat angles P-C4'-P energy: -69.527 tors. eta vs tors. theta energy: -111.990 Dist. restrs. and SS energy: 36.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2882.192920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.192920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.821909 (E_RNA) where: Base-Base interactions energy: -1945.623 where: short stacking energy: -802.609 Base-Backbone interact. energy: -5.264 local terms energy: -942.935586 where: bonds (distance) C4'-P energy: -187.289 bonds (distance) P-C4' energy: -182.998 flat angles C4'-P-C4' energy: -194.571 flat angles P-C4'-P energy: -134.188 tors. eta vs tors. theta energy: -243.890 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2691.448917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.448917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.788601 (E_RNA) where: Base-Base interactions energy: -1868.786 where: short stacking energy: -736.870 Base-Backbone interact. energy: -1.484 local terms energy: -851.517945 where: bonds (distance) C4'-P energy: -150.788 bonds (distance) P-C4' energy: -184.266 flat angles C4'-P-C4' energy: -188.937 flat angles P-C4'-P energy: -107.117 tors. eta vs tors. theta energy: -220.409 Dist. restrs. and SS energy: 30.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2694.365950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.365950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.530157 (E_RNA) where: Base-Base interactions energy: -1820.982 where: short stacking energy: -738.201 Base-Backbone interact. energy: -0.225 local terms energy: -893.323260 where: bonds (distance) C4'-P energy: -181.738 bonds (distance) P-C4' energy: -180.014 flat angles C4'-P-C4' energy: -182.569 flat angles P-C4'-P energy: -116.004 tors. eta vs tors. theta energy: -232.999 Dist. restrs. and SS energy: 20.164 (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: 18 Temperature: 1.050000 Total energy: -2471.902502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.902502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.545762 (E_RNA) where: Base-Base interactions energy: -1670.238 where: short stacking energy: -701.241 Base-Backbone interact. energy: -2.488 local terms energy: -816.819728 where: bonds (distance) C4'-P energy: -160.876 bonds (distance) P-C4' energy: -150.051 flat angles C4'-P-C4' energy: -187.772 flat angles P-C4'-P energy: -108.202 tors. eta vs tors. theta energy: -209.920 Dist. restrs. and SS energy: 17.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2413.860720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.860720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.518710 (E_RNA) where: Base-Base interactions energy: -1653.861 where: short stacking energy: -677.394 Base-Backbone interact. energy: 4.794 local terms energy: -785.451319 where: bonds (distance) C4'-P energy: -149.222 bonds (distance) P-C4' energy: -171.384 flat angles C4'-P-C4' energy: -153.395 flat angles P-C4'-P energy: -114.982 tors. eta vs tors. theta energy: -196.468 Dist. restrs. and SS energy: 20.658 (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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2219.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.975096 (E_RNA) where: Base-Base interactions energy: -1502.388 where: short stacking energy: -623.850 Base-Backbone interact. energy: -3.832 local terms energy: -745.755225 where: bonds (distance) C4'-P energy: -136.460 bonds (distance) P-C4' energy: -166.470 flat angles C4'-P-C4' energy: -176.239 flat angles P-C4'-P energy: -93.671 tors. eta vs tors. theta energy: -172.915 Dist. restrs. and SS energy: 32.940 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2051.690027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.690027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.731734 (E_RNA) where: Base-Base interactions energy: -1343.587 where: short stacking energy: -539.717 Base-Backbone interact. energy: -0.490 local terms energy: -726.654495 where: bonds (distance) C4'-P energy: -161.245 bonds (distance) P-C4' energy: -175.237 flat angles C4'-P-C4' energy: -159.304 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -141.389 Dist. restrs. and SS energy: 19.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -2162.493583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.493583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.188884 (E_RNA) where: Base-Base interactions energy: -1447.242 where: short stacking energy: -619.751 Base-Backbone interact. energy: -3.069 local terms energy: -745.878035 where: bonds (distance) C4'-P energy: -139.660 bonds (distance) P-C4' energy: -157.849 flat angles C4'-P-C4' energy: -172.400 flat angles P-C4'-P energy: -100.686 tors. eta vs tors. theta energy: -175.283 Dist. restrs. and SS energy: 33.695 (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: 18 Temperature: 1.300000 Total energy: -1959.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.838797 (E_RNA) where: Base-Base interactions energy: -1313.719 where: short stacking energy: -544.870 Base-Backbone interact. energy: 1.748 local terms energy: -670.867385 where: bonds (distance) C4'-P energy: -139.310 bonds (distance) P-C4' energy: -142.482 flat angles C4'-P-C4' energy: -159.143 flat angles P-C4'-P energy: -85.754 tors. eta vs tors. theta energy: -144.179 Dist. restrs. and SS energy: 23.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1730.817694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.817694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.821936 (E_RNA) where: Base-Base interactions energy: -1179.989 where: short stacking energy: -477.722 Base-Backbone interact. energy: -2.836 local terms energy: -592.996596 where: bonds (distance) C4'-P energy: -130.803 bonds (distance) P-C4' energy: -130.651 flat angles C4'-P-C4' energy: -146.968 flat angles P-C4'-P energy: -73.586 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 45.004 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2915.544284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.544284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.457747 (E_RNA) where: Base-Base interactions energy: -1967.685 where: short stacking energy: -816.930 Base-Backbone interact. energy: -1.566 local terms energy: -958.206909 where: bonds (distance) C4'-P energy: -169.470 bonds (distance) P-C4' energy: -198.783 flat angles C4'-P-C4' energy: -203.455 flat angles P-C4'-P energy: -122.592 tors. eta vs tors. theta energy: -263.907 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2823.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.486653 (E_RNA) where: Base-Base interactions energy: -1896.199 where: short stacking energy: -813.175 Base-Backbone interact. energy: -1.100 local terms energy: -938.188117 where: bonds (distance) C4'-P energy: -195.410 bonds (distance) P-C4' energy: -177.441 flat angles C4'-P-C4' energy: -177.129 flat angles P-C4'-P energy: -141.805 tors. eta vs tors. theta energy: -246.402 Dist. restrs. and SS energy: 11.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2612.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.074113 (E_RNA) where: Base-Base interactions energy: -1773.101 where: short stacking energy: -700.700 Base-Backbone interact. energy: -2.751 local terms energy: -878.222060 where: bonds (distance) C4'-P energy: -173.474 bonds (distance) P-C4' energy: -178.674 flat angles C4'-P-C4' energy: -196.155 flat angles P-C4'-P energy: -123.143 tors. eta vs tors. theta energy: -206.776 Dist. restrs. and SS energy: 41.564 (S_DIST_RNA) chem. 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: -2487.657522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.657522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.748859 (E_RNA) where: Base-Base interactions energy: -1706.763 where: short stacking energy: -704.514 Base-Backbone interact. energy: -1.429 local terms energy: -788.557568 where: bonds (distance) C4'-P energy: -151.849 bonds (distance) P-C4' energy: -152.652 flat angles C4'-P-C4' energy: -178.492 flat angles P-C4'-P energy: -100.854 tors. eta vs tors. theta energy: -204.711 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2455.724437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.724437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.536063 (E_RNA) where: Base-Base interactions energy: -1671.406 where: short stacking energy: -689.011 Base-Backbone interact. energy: -3.968 local terms energy: -799.162081 where: bonds (distance) C4'-P energy: -143.566 bonds (distance) P-C4' energy: -161.604 flat angles C4'-P-C4' energy: -178.441 flat angles P-C4'-P energy: -122.790 tors. eta vs tors. theta energy: -192.761 Dist. restrs. and SS energy: 18.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2280.568552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.568552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.458563 (E_RNA) where: Base-Base interactions energy: -1500.949 where: short stacking energy: -598.802 Base-Backbone interact. energy: -0.139 local terms energy: -805.370851 where: bonds (distance) C4'-P energy: -154.512 bonds (distance) P-C4' energy: -179.240 flat angles C4'-P-C4' energy: -165.919 flat angles P-C4'-P energy: -117.504 tors. eta vs tors. theta energy: -188.197 Dist. restrs. and SS energy: 25.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2157.683997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.683997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.966493 (E_RNA) where: Base-Base interactions energy: -1447.723 where: short stacking energy: -590.925 Base-Backbone interact. energy: -0.504 local terms energy: -733.740092 where: bonds (distance) C4'-P energy: -150.673 bonds (distance) P-C4' energy: -147.822 flat angles C4'-P-C4' energy: -176.632 flat angles P-C4'-P energy: -108.305 tors. eta vs tors. theta energy: -150.309 Dist. restrs. and SS energy: 24.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2081.753247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.753247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.067259 (E_RNA) where: Base-Base interactions energy: -1409.117 where: short stacking energy: -546.691 Base-Backbone interact. energy: -1.532 local terms energy: -684.418071 where: bonds (distance) C4'-P energy: -145.757 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -152.307 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -168.134 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1983.339695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.339695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.846337 (E_RNA) where: Base-Base interactions energy: -1339.194 where: short stacking energy: -535.784 Base-Backbone interact. energy: 0.752 local terms energy: -671.404355 where: bonds (distance) C4'-P energy: -122.699 bonds (distance) P-C4' energy: -140.876 flat angles C4'-P-C4' energy: -165.173 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -149.482 Dist. restrs. and SS energy: 26.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1692.137931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.137931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.187634 (E_RNA) where: Base-Base interactions energy: -1151.476 where: short stacking energy: -446.239 Base-Backbone interact. energy: 2.564 local terms energy: -573.275700 where: bonds (distance) C4'-P energy: -137.118 bonds (distance) P-C4' energy: -146.919 flat angles C4'-P-C4' energy: -131.670 flat angles P-C4'-P energy: -73.713 tors. eta vs tors. theta energy: -83.855 Dist. restrs. and SS energy: 30.050 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2954.522680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.522680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.252746 (E_RNA) where: Base-Base interactions energy: -2017.951 where: short stacking energy: -843.020 Base-Backbone interact. energy: -1.537 local terms energy: -946.764830 where: bonds (distance) C4'-P energy: -166.198 bonds (distance) P-C4' energy: -193.998 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -132.835 tors. eta vs tors. theta energy: -265.039 Dist. restrs. and SS energy: 11.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2829.240980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.240980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.303705 (E_RNA) where: Base-Base interactions energy: -1915.987 where: short stacking energy: -808.321 Base-Backbone interact. energy: -3.548 local terms energy: -922.768639 where: bonds (distance) C4'-P energy: -163.896 bonds (distance) P-C4' energy: -179.642 flat angles C4'-P-C4' energy: -185.346 flat angles P-C4'-P energy: -135.945 tors. eta vs tors. theta energy: -257.941 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2618.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.369536 (E_RNA) where: Base-Base interactions energy: -1812.409 where: short stacking energy: -710.266 Base-Backbone interact. energy: -0.846 local terms energy: -844.114527 where: bonds (distance) C4'-P energy: -160.777 bonds (distance) P-C4' energy: -178.387 flat angles C4'-P-C4' energy: -182.368 flat angles P-C4'-P energy: -119.518 tors. eta vs tors. theta energy: -203.064 Dist. restrs. and SS energy: 39.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2483.460253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.460253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.915453 (E_RNA) where: Base-Base interactions energy: -1668.251 where: short stacking energy: -666.625 Base-Backbone interact. energy: -1.363 local terms energy: -828.301517 where: bonds (distance) C4'-P energy: -162.977 bonds (distance) P-C4' energy: -181.385 flat angles C4'-P-C4' energy: -173.834 flat angles P-C4'-P energy: -109.470 tors. eta vs tors. theta energy: -200.636 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2502.386971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.511381 (E_RNA) where: Base-Base interactions energy: -1667.850 where: short stacking energy: -693.005 Base-Backbone interact. energy: -3.452 local terms energy: -854.208993 where: bonds (distance) C4'-P energy: -165.537 bonds (distance) P-C4' energy: -183.125 flat angles C4'-P-C4' energy: -173.161 flat angles P-C4'-P energy: -111.064 tors. eta vs tors. theta energy: -221.322 Dist. restrs. and SS energy: 23.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2261.353983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.353983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.470286 (E_RNA) where: Base-Base interactions energy: -1522.021 where: short stacking energy: -630.575 Base-Backbone interact. energy: -0.143 local terms energy: -762.306356 where: bonds (distance) C4'-P energy: -154.189 bonds (distance) P-C4' energy: -153.303 flat angles C4'-P-C4' energy: -158.398 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -199.858 Dist. restrs. and SS energy: 23.116 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2112.723702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.723702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.590159 (E_RNA) where: Base-Base interactions energy: -1428.174 where: short stacking energy: -581.637 Base-Backbone interact. energy: -1.003 local terms energy: -702.413149 where: bonds (distance) C4'-P energy: -168.958 bonds (distance) P-C4' energy: -143.683 flat angles C4'-P-C4' energy: -147.020 flat angles P-C4'-P energy: -87.659 tors. eta vs tors. theta energy: -155.092 Dist. restrs. and SS energy: 18.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -2127.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.218698 (E_RNA) where: Base-Base interactions energy: -1439.669 where: short stacking energy: -569.447 Base-Backbone interact. energy: -1.869 local terms energy: -699.681128 where: bonds (distance) C4'-P energy: -151.860 bonds (distance) P-C4' energy: -148.410 flat angles C4'-P-C4' energy: -156.218 flat angles P-C4'-P energy: -78.063 tors. eta vs tors. theta energy: -165.131 Dist. restrs. and SS energy: 14.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1994.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.524387 (E_RNA) where: Base-Base interactions energy: -1338.145 where: short stacking energy: -533.566 Base-Backbone interact. energy: -0.950 local terms energy: -685.429147 where: bonds (distance) C4'-P energy: -146.124 bonds (distance) P-C4' energy: -149.805 flat angles C4'-P-C4' energy: -144.684 flat angles P-C4'-P energy: -97.788 tors. eta vs tors. theta energy: -147.029 Dist. restrs. and SS energy: 30.500 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1774.600759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.600759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.943496 (E_RNA) where: Base-Base interactions energy: -1203.493 where: short stacking energy: -473.780 Base-Backbone interact. energy: -2.343 local terms energy: -589.107775 where: bonds (distance) C4'-P energy: -121.172 bonds (distance) P-C4' energy: -133.131 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -73.908 tors. eta vs tors. theta energy: -120.606 Dist. restrs. and SS energy: 20.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2948.219810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.219810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.684190 (E_RNA) where: Base-Base interactions energy: -2033.782 where: short stacking energy: -826.061 Base-Backbone interact. energy: -1.572 local terms energy: -923.329651 where: bonds (distance) C4'-P energy: -169.597 bonds (distance) P-C4' energy: -183.682 flat angles C4'-P-C4' energy: -190.367 flat angles P-C4'-P energy: -117.943 tors. eta vs tors. theta energy: -261.741 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2874.788974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.788974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.615603 (E_RNA) where: Base-Base interactions energy: -1979.003 where: short stacking energy: -844.017 Base-Backbone interact. energy: 0.293 local terms energy: -912.905155 where: bonds (distance) C4'-P energy: -172.841 bonds (distance) P-C4' energy: -172.377 flat angles C4'-P-C4' energy: -193.424 flat angles P-C4'-P energy: -108.997 tors. eta vs tors. theta energy: -265.267 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2625.801977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.801977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.959460 (E_RNA) where: Base-Base interactions energy: -1779.281 where: short stacking energy: -709.922 Base-Backbone interact. energy: 0.620 local terms energy: -878.298128 where: bonds (distance) C4'-P energy: -176.318 bonds (distance) P-C4' energy: -187.542 flat angles C4'-P-C4' energy: -173.946 flat angles P-C4'-P energy: -123.532 tors. eta vs tors. theta energy: -216.960 Dist. restrs. and SS energy: 31.157 (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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2654.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.856046 (E_RNA) where: Base-Base interactions energy: -1796.835 where: short stacking energy: -731.978 Base-Backbone interact. energy: -2.057 local terms energy: -870.964528 where: bonds (distance) C4'-P energy: -161.171 bonds (distance) P-C4' energy: -162.400 flat angles C4'-P-C4' energy: -189.053 flat angles P-C4'-P energy: -143.627 tors. eta vs tors. theta energy: -214.712 Dist. restrs. and SS energy: 15.595 (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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2436.405230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.466973 (E_RNA) where: Base-Base interactions energy: -1666.308 where: short stacking energy: -699.569 Base-Backbone interact. energy: -0.677 local terms energy: -781.482080 where: bonds (distance) C4'-P energy: -150.353 bonds (distance) P-C4' energy: -154.285 flat angles C4'-P-C4' energy: -166.152 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -204.612 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2222.135204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.135204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.453226 (E_RNA) where: Base-Base interactions energy: -1483.704 where: short stacking energy: -590.682 Base-Backbone interact. energy: -0.164 local terms energy: -756.585409 where: bonds (distance) C4'-P energy: -147.960 bonds (distance) P-C4' energy: -167.585 flat angles C4'-P-C4' energy: -179.071 flat angles P-C4'-P energy: -96.403 tors. eta vs tors. theta energy: -165.566 Dist. restrs. and SS energy: 18.318 (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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2143.351547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.351547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.199279 (E_RNA) where: Base-Base interactions energy: -1433.220 where: short stacking energy: -565.294 Base-Backbone interact. energy: -0.424 local terms energy: -738.555421 where: bonds (distance) C4'-P energy: -150.928 bonds (distance) P-C4' energy: -173.519 flat angles C4'-P-C4' energy: -168.019 flat angles P-C4'-P energy: -96.535 tors. eta vs tors. theta energy: -149.555 Dist. restrs. and SS energy: 28.848 (S_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: 21 Temperature: 1.250000 Total energy: -2116.187963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.187963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.419914 (E_RNA) where: Base-Base interactions energy: -1426.369 where: short stacking energy: -561.101 Base-Backbone interact. energy: -1.838 local terms energy: -709.212996 where: bonds (distance) C4'-P energy: -139.018 bonds (distance) P-C4' energy: -149.165 flat angles C4'-P-C4' energy: -155.940 flat angles P-C4'-P energy: -107.423 tors. eta vs tors. theta energy: -157.666 Dist. restrs. and SS energy: 21.232 (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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1959.550971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.550971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.713987 (E_RNA) where: Base-Base interactions energy: -1292.948 where: short stacking energy: -518.673 Base-Backbone interact. energy: 0.147 local terms energy: -686.913102 where: bonds (distance) C4'-P energy: -151.972 bonds (distance) P-C4' energy: -147.470 flat angles C4'-P-C4' energy: -147.883 flat angles P-C4'-P energy: -94.288 tors. eta vs tors. theta energy: -145.299 Dist. restrs. and SS energy: 20.163 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1812.463981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.463981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.976619 (E_RNA) where: Base-Base interactions energy: -1197.738 where: short stacking energy: -464.371 Base-Backbone interact. energy: 1.477 local terms energy: -641.716172 where: bonds (distance) C4'-P energy: -134.835 bonds (distance) P-C4' energy: -152.202 flat angles C4'-P-C4' energy: -134.097 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -145.394 Dist. restrs. and SS energy: 25.513 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2929.506295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.506295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.256487 (E_RNA) where: Base-Base interactions energy: -1976.268 where: short stacking energy: -862.038 Base-Backbone interact. energy: -2.517 local terms energy: -963.472046 where: bonds (distance) C4'-P energy: -174.432 bonds (distance) P-C4' energy: -179.223 flat angles C4'-P-C4' energy: -212.826 flat angles P-C4'-P energy: -131.674 tors. eta vs tors. theta energy: -265.317 Dist. restrs. and SS energy: 12.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2868.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.755296 (E_RNA) where: Base-Base interactions energy: -1927.821 where: short stacking energy: -814.278 Base-Backbone interact. energy: 0.786 local terms energy: -961.720421 where: bonds (distance) C4'-P energy: -190.395 bonds (distance) P-C4' energy: -171.800 flat angles C4'-P-C4' energy: -203.753 flat angles P-C4'-P energy: -131.987 tors. eta vs tors. theta energy: -263.785 Dist. restrs. and SS energy: 20.460 (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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2748.208561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.208561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.678006 (E_RNA) where: Base-Base interactions energy: -1825.232 where: short stacking energy: -776.772 Base-Backbone interact. energy: -2.606 local terms energy: -934.840047 where: bonds (distance) C4'-P energy: -179.260 bonds (distance) P-C4' energy: -170.611 flat angles C4'-P-C4' energy: -202.786 flat angles P-C4'-P energy: -134.774 tors. eta vs tors. theta energy: -247.408 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2516.176185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.176185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.018449 (E_RNA) where: Base-Base interactions energy: -1733.430 where: short stacking energy: -714.230 Base-Backbone interact. energy: -3.189 local terms energy: -808.399255 where: bonds (distance) C4'-P energy: -158.960 bonds (distance) P-C4' energy: -172.062 flat angles C4'-P-C4' energy: -168.223 flat angles P-C4'-P energy: -112.635 tors. eta vs tors. theta energy: -196.520 Dist. restrs. and SS energy: 28.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2425.596822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.596822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.293302 (E_RNA) where: Base-Base interactions energy: -1628.381 where: short stacking energy: -671.128 Base-Backbone interact. energy: 6.220 local terms energy: -823.132171 where: bonds (distance) C4'-P energy: -149.128 bonds (distance) P-C4' energy: -158.287 flat angles C4'-P-C4' energy: -179.347 flat angles P-C4'-P energy: -127.130 tors. eta vs tors. theta energy: -209.240 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2227.823521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.823521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.665779 (E_RNA) where: Base-Base interactions energy: -1521.010 where: short stacking energy: -610.345 Base-Backbone interact. energy: 0.026 local terms energy: -726.681210 where: bonds (distance) C4'-P energy: -145.043 bonds (distance) P-C4' energy: -146.173 flat angles C4'-P-C4' energy: -176.198 flat angles P-C4'-P energy: -94.324 tors. eta vs tors. theta energy: -164.944 Dist. restrs. and SS energy: 19.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2136.539246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.539246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.550937 (E_RNA) where: Base-Base interactions energy: -1425.211 where: short stacking energy: -569.439 Base-Backbone interact. energy: -3.665 local terms energy: -744.674860 where: bonds (distance) C4'-P energy: -148.419 bonds (distance) P-C4' energy: -167.720 flat angles C4'-P-C4' energy: -170.523 flat angles P-C4'-P energy: -101.755 tors. eta vs tors. theta energy: -156.259 Dist. restrs. and SS energy: 37.012 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2136.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.588350 (E_RNA) where: Base-Base interactions energy: -1434.729 where: short stacking energy: -561.022 Base-Backbone interact. energy: 0.258 local terms energy: -715.117081 where: bonds (distance) C4'-P energy: -142.176 bonds (distance) P-C4' energy: -172.320 flat angles C4'-P-C4' energy: -164.617 flat angles P-C4'-P energy: -86.182 tors. eta vs tors. theta energy: -149.822 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1965.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.090501 (E_RNA) where: Base-Base interactions energy: -1348.195 where: short stacking energy: -547.361 Base-Backbone interact. energy: 5.801 local terms energy: -640.695884 where: bonds (distance) C4'-P energy: -121.458 bonds (distance) P-C4' energy: -150.455 flat angles C4'-P-C4' energy: -166.889 flat angles P-C4'-P energy: -62.947 tors. eta vs tors. theta energy: -138.947 Dist. restrs. and SS energy: 17.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1722.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.852220 (E_RNA) where: Base-Base interactions energy: -1167.176 where: short stacking energy: -455.712 Base-Backbone interact. energy: 2.469 local terms energy: -591.145749 where: bonds (distance) C4'-P energy: -149.515 bonds (distance) P-C4' energy: -135.949 flat angles C4'-P-C4' energy: -112.737 flat angles P-C4'-P energy: -86.872 tors. eta vs tors. theta energy: -106.073 Dist. restrs. and SS energy: 33.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2930.958230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.958230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.167907 (E_RNA) where: Base-Base interactions energy: -2006.451 where: short stacking energy: -809.994 Base-Backbone interact. energy: -1.966 local terms energy: -927.750957 where: bonds (distance) C4'-P energy: -182.150 bonds (distance) P-C4' energy: -185.661 flat angles C4'-P-C4' energy: -190.822 flat angles P-C4'-P energy: -116.981 tors. eta vs tors. theta energy: -252.137 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2856.666787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.666787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.194528 (E_RNA) where: Base-Base interactions energy: -1928.995 where: short stacking energy: -832.912 Base-Backbone interact. energy: 0.339 local terms energy: -948.538571 where: bonds (distance) C4'-P energy: -156.337 bonds (distance) P-C4' energy: -201.661 flat angles C4'-P-C4' energy: -204.960 flat angles P-C4'-P energy: -130.654 tors. eta vs tors. theta energy: -254.927 Dist. restrs. and SS energy: 20.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2704.443301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.443301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.916981 (E_RNA) where: Base-Base interactions energy: -1842.393 where: short stacking energy: -744.069 Base-Backbone interact. energy: -1.103 local terms energy: -873.420640 where: bonds (distance) C4'-P energy: -168.425 bonds (distance) P-C4' energy: -167.230 flat angles C4'-P-C4' energy: -189.750 flat angles P-C4'-P energy: -118.675 tors. eta vs tors. theta energy: -229.340 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2509.942280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.942280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.747446 (E_RNA) where: Base-Base interactions energy: -1704.517 where: short stacking energy: -685.425 Base-Backbone interact. energy: -4.282 local terms energy: -816.949411 where: bonds (distance) C4'-P energy: -164.359 bonds (distance) P-C4' energy: -148.667 flat angles C4'-P-C4' energy: -185.579 flat angles P-C4'-P energy: -105.008 tors. eta vs tors. theta energy: -213.338 Dist. restrs. and SS energy: 15.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2462.329742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.329742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.403601 (E_RNA) where: Base-Base interactions energy: -1687.591 where: short stacking energy: -685.273 Base-Backbone interact. energy: -1.374 local terms energy: -809.438159 where: bonds (distance) C4'-P energy: -157.313 bonds (distance) P-C4' energy: -144.393 flat angles C4'-P-C4' energy: -167.015 flat angles P-C4'-P energy: -113.917 tors. eta vs tors. theta energy: -226.801 Dist. restrs. and SS energy: 36.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2248.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.399060 (E_RNA) where: Base-Base interactions energy: -1498.522 where: short stacking energy: -593.851 Base-Backbone interact. energy: -2.021 local terms energy: -767.856391 where: bonds (distance) C4'-P energy: -158.124 bonds (distance) P-C4' energy: -167.944 flat angles C4'-P-C4' energy: -159.364 flat angles P-C4'-P energy: -113.823 tors. eta vs tors. theta energy: -168.602 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2144.920816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.920816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.354975 (E_RNA) where: Base-Base interactions energy: -1441.315 where: short stacking energy: -584.985 Base-Backbone interact. energy: -0.013 local terms energy: -731.026763 where: bonds (distance) C4'-P energy: -156.873 bonds (distance) P-C4' energy: -161.458 flat angles C4'-P-C4' energy: -150.813 flat angles P-C4'-P energy: -94.750 tors. eta vs tors. theta energy: -167.133 Dist. restrs. and SS energy: 27.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2143.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.061937 (E_RNA) where: Base-Base interactions energy: -1429.364 where: short stacking energy: -590.340 Base-Backbone interact. energy: -4.177 local terms energy: -727.521294 where: bonds (distance) C4'-P energy: -133.881 bonds (distance) P-C4' energy: -149.361 flat angles C4'-P-C4' energy: -169.621 flat angles P-C4'-P energy: -107.687 tors. eta vs tors. theta energy: -166.971 Dist. restrs. and SS energy: 17.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1988.172902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.172902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.129958 (E_RNA) where: Base-Base interactions energy: -1327.229 where: short stacking energy: -530.410 Base-Backbone interact. energy: -1.457 local terms energy: -680.443215 where: bonds (distance) C4'-P energy: -166.489 bonds (distance) P-C4' energy: -139.000 flat angles C4'-P-C4' energy: -153.258 flat angles P-C4'-P energy: -80.328 tors. eta vs tors. theta energy: -141.369 Dist. restrs. and SS energy: 20.957 (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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1768.126992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.126992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.014474 (E_RNA) where: Base-Base interactions energy: -1207.270 where: short stacking energy: -494.306 Base-Backbone interact. energy: 5.345 local terms energy: -606.089244 where: bonds (distance) C4'-P energy: -141.895 bonds (distance) P-C4' energy: -101.561 flat angles C4'-P-C4' energy: -141.698 flat angles P-C4'-P energy: -111.753 tors. eta vs tors. theta energy: -109.182 Dist. restrs. and SS energy: 39.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2937.859911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.859911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.554623 (E_RNA) where: Base-Base interactions energy: -1979.613 where: short stacking energy: -813.529 Base-Backbone interact. energy: -5.052 local terms energy: -960.889332 where: bonds (distance) C4'-P energy: -187.912 bonds (distance) P-C4' energy: -186.055 flat angles C4'-P-C4' energy: -206.082 flat angles P-C4'-P energy: -130.067 tors. eta vs tors. theta energy: -250.774 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2886.309691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.309691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.236738 (E_RNA) where: Base-Base interactions energy: -1960.608 where: short stacking energy: -821.229 Base-Backbone interact. energy: -0.282 local terms energy: -953.347387 where: bonds (distance) C4'-P energy: -163.456 bonds (distance) P-C4' energy: -195.243 flat angles C4'-P-C4' energy: -196.476 flat angles P-C4'-P energy: -123.381 tors. eta vs tors. theta energy: -274.792 Dist. restrs. and SS energy: 27.927 (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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2743.579239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.579239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.739240 (E_RNA) where: Base-Base interactions energy: -1840.326 where: short stacking energy: -766.930 Base-Backbone interact. energy: -1.269 local terms energy: -916.143776 where: bonds (distance) C4'-P energy: -184.083 bonds (distance) P-C4' energy: -186.938 flat angles C4'-P-C4' energy: -190.766 flat angles P-C4'-P energy: -114.626 tors. eta vs tors. theta energy: -239.731 Dist. restrs. and SS energy: 14.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2570.735171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.735171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.124753 (E_RNA) where: Base-Base interactions energy: -1709.134 where: short stacking energy: -721.165 Base-Backbone interact. energy: -0.764 local terms energy: -875.226483 where: bonds (distance) C4'-P energy: -158.293 bonds (distance) P-C4' energy: -180.406 flat angles C4'-P-C4' energy: -187.008 flat angles P-C4'-P energy: -115.844 tors. eta vs tors. theta energy: -233.676 Dist. restrs. and SS energy: 14.390 (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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2404.272864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.272864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.589839 (E_RNA) where: Base-Base interactions energy: -1643.736 where: short stacking energy: -653.500 Base-Backbone interact. energy: -1.325 local terms energy: -792.528076 where: bonds (distance) C4'-P energy: -154.845 bonds (distance) P-C4' energy: -165.570 flat angles C4'-P-C4' energy: -170.274 flat angles P-C4'-P energy: -99.377 tors. eta vs tors. theta energy: -202.461 Dist. restrs. and SS energy: 33.317 (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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2266.407473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.407473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.739486 (E_RNA) where: Base-Base interactions energy: -1512.729 where: short stacking energy: -626.163 Base-Backbone interact. energy: -3.614 local terms energy: -765.396476 where: bonds (distance) C4'-P energy: -145.989 bonds (distance) P-C4' energy: -143.186 flat angles C4'-P-C4' energy: -169.181 flat angles P-C4'-P energy: -111.373 tors. eta vs tors. theta energy: -195.668 Dist. restrs. and SS energy: 15.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2302.248754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.248754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.817290 (E_RNA) where: Base-Base interactions energy: -1560.432 where: short stacking energy: -657.187 Base-Backbone interact. energy: 1.112 local terms energy: -761.497172 where: bonds (distance) C4'-P energy: -149.430 bonds (distance) P-C4' energy: -160.646 flat angles C4'-P-C4' energy: -156.767 flat angles P-C4'-P energy: -97.606 tors. eta vs tors. theta energy: -197.047 Dist. restrs. and SS energy: 18.569 (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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2100.678755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.678755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.463233 (E_RNA) where: Base-Base interactions energy: -1457.941 where: short stacking energy: -603.448 Base-Backbone interact. energy: 2.070 local terms energy: -672.592517 where: bonds (distance) C4'-P energy: -137.768 bonds (distance) P-C4' energy: -134.530 flat angles C4'-P-C4' energy: -157.767 flat angles P-C4'-P energy: -82.433 tors. eta vs tors. theta energy: -160.093 Dist. restrs. and SS energy: 27.784 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1997.078777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.812473 (E_RNA) where: Base-Base interactions energy: -1337.669 where: short stacking energy: -510.426 Base-Backbone interact. energy: -2.738 local terms energy: -676.405676 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -132.326 flat angles C4'-P-C4' energy: -163.098 flat angles P-C4'-P energy: -106.768 tors. eta vs tors. theta energy: -133.120 Dist. restrs. and SS energy: 19.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1778.078431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.078431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.540757 (E_RNA) where: Base-Base interactions energy: -1197.565 where: short stacking energy: -480.992 Base-Backbone interact. energy: 2.467 local terms energy: -617.442581 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -128.220 flat angles C4'-P-C4' energy: -156.871 flat angles P-C4'-P energy: -75.381 tors. eta vs tors. theta energy: -125.725 Dist. restrs. and SS energy: 34.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2965.046691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.046691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.186806 (E_RNA) where: Base-Base interactions energy: -2024.020 where: short stacking energy: -835.208 Base-Backbone interact. energy: -0.546 local terms energy: -946.621615 where: bonds (distance) C4'-P energy: -179.059 bonds (distance) P-C4' energy: -184.833 flat angles C4'-P-C4' energy: -201.128 flat angles P-C4'-P energy: -126.096 tors. eta vs tors. theta energy: -255.506 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2876.393110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.393110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.703946 (E_RNA) where: Base-Base interactions energy: -1951.620 where: short stacking energy: -851.003 Base-Backbone interact. energy: -4.383 local terms energy: -945.701085 where: bonds (distance) C4'-P energy: -165.048 bonds (distance) P-C4' energy: -180.464 flat angles C4'-P-C4' energy: -209.388 flat angles P-C4'-P energy: -127.505 tors. eta vs tors. theta energy: -263.296 Dist. restrs. and SS energy: 25.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2754.977136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.977136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.328164 (E_RNA) where: Base-Base interactions energy: -1894.802 where: short stacking energy: -781.269 Base-Backbone interact. energy: -2.499 local terms energy: -871.027115 where: bonds (distance) C4'-P energy: -186.944 bonds (distance) P-C4' energy: -142.809 flat angles C4'-P-C4' energy: -188.488 flat angles P-C4'-P energy: -121.653 tors. eta vs tors. theta energy: -231.133 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2581.067685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.067685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.205992 (E_RNA) where: Base-Base interactions energy: -1733.789 where: short stacking energy: -722.558 Base-Backbone interact. energy: -2.557 local terms energy: -854.860051 where: bonds (distance) C4'-P energy: -162.510 bonds (distance) P-C4' energy: -169.365 flat angles C4'-P-C4' energy: -188.085 flat angles P-C4'-P energy: -112.510 tors. eta vs tors. theta energy: -222.390 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2428.350328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.350328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.303074 (E_RNA) where: Base-Base interactions energy: -1636.491 where: short stacking energy: -660.302 Base-Backbone interact. energy: 1.391 local terms energy: -818.203356 where: bonds (distance) C4'-P energy: -157.533 bonds (distance) P-C4' energy: -162.165 flat angles C4'-P-C4' energy: -194.484 flat angles P-C4'-P energy: -105.348 tors. eta vs tors. theta energy: -198.673 Dist. restrs. and SS energy: 24.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2285.631964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.631964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.281585 (E_RNA) where: Base-Base interactions energy: -1549.334 where: short stacking energy: -645.322 Base-Backbone interact. energy: 0.874 local terms energy: -755.821151 where: bonds (distance) C4'-P energy: -152.923 bonds (distance) P-C4' energy: -160.416 flat angles C4'-P-C4' energy: -154.193 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -188.216 Dist. restrs. and SS energy: 18.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2331.485448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.485448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.236883 (E_RNA) where: Base-Base interactions energy: -1590.712 where: short stacking energy: -664.499 Base-Backbone interact. energy: 2.359 local terms energy: -758.883974 where: bonds (distance) C4'-P energy: -136.974 bonds (distance) P-C4' energy: -158.813 flat angles C4'-P-C4' energy: -169.489 flat angles P-C4'-P energy: -118.426 tors. eta vs tors. theta energy: -175.183 Dist. restrs. and SS energy: 15.751 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2100.687690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.687690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.883204 (E_RNA) where: Base-Base interactions energy: -1412.339 where: short stacking energy: -570.031 Base-Backbone interact. energy: -0.714 local terms energy: -705.830187 where: bonds (distance) C4'-P energy: -151.039 bonds (distance) P-C4' energy: -160.175 flat angles C4'-P-C4' energy: -152.424 flat angles P-C4'-P energy: -71.850 tors. eta vs tors. theta energy: -170.342 Dist. restrs. and SS energy: 18.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1917.547419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.547419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.102018 (E_RNA) where: Base-Base interactions energy: -1272.598 where: short stacking energy: -544.828 Base-Backbone interact. energy: 0.247 local terms energy: -672.751011 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -154.021 flat angles P-C4'-P energy: -97.992 tors. eta vs tors. theta energy: -124.211 Dist. restrs. and SS energy: 27.555 (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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1825.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.154611 (E_RNA) where: Base-Base interactions energy: -1208.515 where: short stacking energy: -486.622 Base-Backbone interact. energy: 0.697 local terms energy: -654.336666 where: bonds (distance) C4'-P energy: -150.381 bonds (distance) P-C4' energy: -140.219 flat angles C4'-P-C4' energy: -148.366 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -122.664 Dist. restrs. and SS energy: 36.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2968.628385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.628385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.573552 (E_RNA) where: Base-Base interactions energy: -2033.672 where: short stacking energy: -846.153 Base-Backbone interact. energy: -4.100 local terms energy: -947.801349 where: bonds (distance) C4'-P energy: -169.403 bonds (distance) P-C4' energy: -185.330 flat angles C4'-P-C4' energy: -201.027 flat angles P-C4'-P energy: -126.746 tors. eta vs tors. theta energy: -265.296 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2886.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.188331 (E_RNA) where: Base-Base interactions energy: -1945.415 where: short stacking energy: -814.974 Base-Backbone interact. energy: -2.360 local terms energy: -949.413029 where: bonds (distance) C4'-P energy: -178.477 bonds (distance) P-C4' energy: -181.203 flat angles C4'-P-C4' energy: -203.675 flat angles P-C4'-P energy: -133.788 tors. eta vs tors. theta energy: -252.269 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2798.222856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.222856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.565810 (E_RNA) where: Base-Base interactions energy: -1917.718 where: short stacking energy: -808.288 Base-Backbone interact. energy: -0.016 local terms energy: -885.832231 where: bonds (distance) C4'-P energy: -171.669 bonds (distance) P-C4' energy: -167.232 flat angles C4'-P-C4' energy: -190.450 flat angles P-C4'-P energy: -113.784 tors. eta vs tors. theta energy: -242.697 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2600.192222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.192222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.126848 (E_RNA) where: Base-Base interactions energy: -1751.033 where: short stacking energy: -692.968 Base-Backbone interact. energy: 0.687 local terms energy: -864.780593 where: bonds (distance) C4'-P energy: -187.586 bonds (distance) P-C4' energy: -178.335 flat angles C4'-P-C4' energy: -191.288 flat angles P-C4'-P energy: -92.109 tors. eta vs tors. theta energy: -215.463 Dist. restrs. and SS energy: 14.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2464.238481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.238481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.214096 (E_RNA) where: Base-Base interactions energy: -1647.258 where: short stacking energy: -651.269 Base-Backbone interact. energy: -2.076 local terms energy: -836.880398 where: bonds (distance) C4'-P energy: -151.885 bonds (distance) P-C4' energy: -182.003 flat angles C4'-P-C4' energy: -183.849 flat angles P-C4'-P energy: -113.957 tors. eta vs tors. theta energy: -205.187 Dist. restrs. and SS energy: 21.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2308.197747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.197747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.399677 (E_RNA) where: Base-Base interactions energy: -1592.028 where: short stacking energy: -651.160 Base-Backbone interact. energy: 2.674 local terms energy: -748.045322 where: bonds (distance) C4'-P energy: -147.669 bonds (distance) P-C4' energy: -157.625 flat angles C4'-P-C4' energy: -142.297 flat angles P-C4'-P energy: -113.130 tors. eta vs tors. theta energy: -187.325 Dist. restrs. and SS energy: 29.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2324.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.253869 (E_RNA) where: Base-Base interactions energy: -1577.017 where: short stacking energy: -648.881 Base-Backbone interact. energy: 1.573 local terms energy: -767.810304 where: bonds (distance) C4'-P energy: -157.898 bonds (distance) P-C4' energy: -146.551 flat angles C4'-P-C4' energy: -167.193 flat angles P-C4'-P energy: -100.734 tors. eta vs tors. theta energy: -195.434 Dist. restrs. and SS energy: 18.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2113.023026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.023026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.349688 (E_RNA) where: Base-Base interactions energy: -1429.586 where: short stacking energy: -560.898 Base-Backbone interact. energy: 0.396 local terms energy: -706.159489 where: bonds (distance) C4'-P energy: -139.861 bonds (distance) P-C4' energy: -155.705 flat angles C4'-P-C4' energy: -145.232 flat angles P-C4'-P energy: -98.579 tors. eta vs tors. theta energy: -166.783 Dist. restrs. and SS energy: 22.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -2025.795635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.795635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.270980 (E_RNA) where: Base-Base interactions energy: -1369.265 where: short stacking energy: -544.973 Base-Backbone interact. energy: -2.312 local terms energy: -673.694339 where: bonds (distance) C4'-P energy: -139.666 bonds (distance) P-C4' energy: -139.643 flat angles C4'-P-C4' energy: -162.023 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -140.208 Dist. restrs. and SS energy: 19.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1864.345643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.345643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.195551 (E_RNA) where: Base-Base interactions energy: -1252.535 where: short stacking energy: -519.966 Base-Backbone interact. energy: 1.455 local terms energy: -641.115454 where: bonds (distance) C4'-P energy: -117.873 bonds (distance) P-C4' energy: -152.878 flat angles C4'-P-C4' energy: -144.149 flat angles P-C4'-P energy: -91.359 tors. eta vs tors. theta energy: -134.857 Dist. restrs. and SS energy: 27.850 (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: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2997.842778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.842778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.978772 (E_RNA) where: Base-Base interactions energy: -2034.998 where: short stacking energy: -877.802 Base-Backbone interact. energy: -5.000 local terms energy: -973.981730 where: bonds (distance) C4'-P energy: -185.552 bonds (distance) P-C4' energy: -182.743 flat angles C4'-P-C4' energy: -207.400 flat angles P-C4'-P energy: -143.817 tors. eta vs tors. theta energy: -254.469 Dist. restrs. and SS energy: 16.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2899.159813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.159813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.612555 (E_RNA) where: Base-Base interactions energy: -1987.662 where: short stacking energy: -826.219 Base-Backbone interact. energy: -0.069 local terms energy: -917.880881 where: bonds (distance) C4'-P energy: -181.906 bonds (distance) P-C4' energy: -173.811 flat angles C4'-P-C4' energy: -191.731 flat angles P-C4'-P energy: -123.975 tors. eta vs tors. theta energy: -246.458 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2790.295580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.295580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.342648 (E_RNA) where: Base-Base interactions energy: -1898.661 where: short stacking energy: -798.685 Base-Backbone interact. energy: -0.348 local terms energy: -899.333836 where: bonds (distance) C4'-P energy: -179.360 bonds (distance) P-C4' energy: -162.593 flat angles C4'-P-C4' energy: -190.207 flat angles P-C4'-P energy: -121.216 tors. eta vs tors. theta energy: -245.958 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2588.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.098803 (E_RNA) where: Base-Base interactions energy: -1798.541 where: short stacking energy: -735.663 Base-Backbone interact. energy: 1.538 local terms energy: -815.095592 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -168.568 flat angles C4'-P-C4' energy: -186.470 flat angles P-C4'-P energy: -115.293 tors. eta vs tors. theta energy: -203.991 Dist. restrs. and SS energy: 23.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2446.065578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.065578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.118810 (E_RNA) where: Base-Base interactions energy: -1651.314 where: short stacking energy: -655.099 Base-Backbone interact. energy: -1.916 local terms energy: -815.888623 where: bonds (distance) C4'-P energy: -155.559 bonds (distance) P-C4' energy: -157.873 flat angles C4'-P-C4' energy: -178.099 flat angles P-C4'-P energy: -105.894 tors. eta vs tors. theta energy: -218.463 Dist. restrs. and SS energy: 23.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2350.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.036855 (E_RNA) where: Base-Base interactions energy: -1573.886 where: short stacking energy: -635.993 Base-Backbone interact. energy: -2.564 local terms energy: -786.586880 where: bonds (distance) C4'-P energy: -153.102 bonds (distance) P-C4' energy: -154.098 flat angles C4'-P-C4' energy: -170.322 flat angles P-C4'-P energy: -116.707 tors. eta vs tors. theta energy: -192.358 Dist. restrs. and SS energy: 13.003 (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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2244.242759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.242759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.052910 (E_RNA) where: Base-Base interactions energy: -1507.505 where: short stacking energy: -578.716 Base-Backbone interact. energy: -0.323 local terms energy: -746.225258 where: bonds (distance) C4'-P energy: -162.172 bonds (distance) P-C4' energy: -139.954 flat angles C4'-P-C4' energy: -156.444 flat angles P-C4'-P energy: -118.822 tors. eta vs tors. theta energy: -168.832 Dist. restrs. and SS energy: 9.810 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2153.376125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.376125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.564184 (E_RNA) where: Base-Base interactions energy: -1475.249 where: short stacking energy: -607.806 Base-Backbone interact. energy: 5.656 local terms energy: -706.971694 where: bonds (distance) C4'-P energy: -149.122 bonds (distance) P-C4' energy: -137.579 flat angles C4'-P-C4' energy: -146.813 flat angles P-C4'-P energy: -102.791 tors. eta vs tors. theta energy: -170.667 Dist. restrs. and SS energy: 23.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -2055.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.146789 (E_RNA) where: Base-Base interactions energy: -1383.441 where: short stacking energy: -573.020 Base-Backbone interact. energy: -2.833 local terms energy: -691.873105 where: bonds (distance) C4'-P energy: -131.081 bonds (distance) P-C4' energy: -154.880 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -84.805 tors. eta vs tors. theta energy: -164.773 Dist. restrs. and SS energy: 22.302 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1859.649328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.649328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.838695 (E_RNA) where: Base-Base interactions energy: -1266.688 where: short stacking energy: -494.115 Base-Backbone interact. energy: -3.158 local terms energy: -613.991871 where: bonds (distance) C4'-P energy: -134.167 bonds (distance) P-C4' energy: -146.910 flat angles C4'-P-C4' energy: -141.246 flat angles P-C4'-P energy: -79.629 tors. eta vs tors. theta energy: -112.040 Dist. restrs. and SS energy: 24.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -3027.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.600992 (E_RNA) where: Base-Base interactions energy: -2044.909 where: short stacking energy: -879.601 Base-Backbone interact. energy: -3.414 local terms energy: -996.278516 where: bonds (distance) C4'-P energy: -174.678 bonds (distance) P-C4' energy: -193.699 flat angles C4'-P-C4' energy: -210.253 flat angles P-C4'-P energy: -141.148 tors. eta vs tors. theta energy: -276.500 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2878.314784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.314784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.453082 (E_RNA) where: Base-Base interactions energy: -1963.576 where: short stacking energy: -812.019 Base-Backbone interact. energy: -4.175 local terms energy: -914.701911 where: bonds (distance) C4'-P energy: -162.630 bonds (distance) P-C4' energy: -173.734 flat angles C4'-P-C4' energy: -201.446 flat angles P-C4'-P energy: -123.626 tors. eta vs tors. theta energy: -253.266 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2778.541762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.541762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.840063 (E_RNA) where: Base-Base interactions energy: -1910.502 where: short stacking energy: -818.575 Base-Backbone interact. energy: -2.331 local terms energy: -869.006928 where: bonds (distance) C4'-P energy: -171.030 bonds (distance) P-C4' energy: -168.367 flat angles C4'-P-C4' energy: -179.946 flat angles P-C4'-P energy: -103.804 tors. eta vs tors. theta energy: -245.860 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2647.512407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.512407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.720718 (E_RNA) where: Base-Base interactions energy: -1805.348 where: short stacking energy: -745.806 Base-Backbone interact. energy: 0.998 local terms energy: -866.370978 where: bonds (distance) C4'-P energy: -162.566 bonds (distance) P-C4' energy: -165.889 flat angles C4'-P-C4' energy: -191.734 flat angles P-C4'-P energy: -116.267 tors. eta vs tors. theta energy: -229.915 Dist. restrs. and SS energy: 23.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2455.470260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.470260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.627856 (E_RNA) where: Base-Base interactions energy: -1651.725 where: short stacking energy: -638.869 Base-Backbone interact. energy: -2.855 local terms energy: -824.047846 where: bonds (distance) C4'-P energy: -175.167 bonds (distance) P-C4' energy: -164.669 flat angles C4'-P-C4' energy: -188.129 flat angles P-C4'-P energy: -101.421 tors. eta vs tors. theta energy: -194.661 Dist. restrs. and SS energy: 23.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2338.636542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.636542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.704632 (E_RNA) where: Base-Base interactions energy: -1561.999 where: short stacking energy: -625.553 Base-Backbone interact. energy: -1.499 local terms energy: -790.206660 where: bonds (distance) C4'-P energy: -154.214 bonds (distance) P-C4' energy: -161.332 flat angles C4'-P-C4' energy: -160.102 flat angles P-C4'-P energy: -138.270 tors. eta vs tors. theta energy: -176.289 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2275.278035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.278035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.985322 (E_RNA) where: Base-Base interactions energy: -1545.226 where: short stacking energy: -605.776 Base-Backbone interact. energy: 4.605 local terms energy: -751.364889 where: bonds (distance) C4'-P energy: -156.725 bonds (distance) P-C4' energy: -160.632 flat angles C4'-P-C4' energy: -153.255 flat angles P-C4'-P energy: -101.572 tors. eta vs tors. theta energy: -179.181 Dist. restrs. and SS energy: 16.707 (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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2240.862112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.862112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.790430 (E_RNA) where: Base-Base interactions energy: -1526.905 where: short stacking energy: -615.082 Base-Backbone interact. energy: 0.108 local terms energy: -740.993404 where: bonds (distance) C4'-P energy: -134.904 bonds (distance) P-C4' energy: -154.995 flat angles C4'-P-C4' energy: -176.164 flat angles P-C4'-P energy: -92.087 tors. eta vs tors. theta energy: -182.843 Dist. restrs. and SS energy: 26.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -2046.525247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.525247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.707286 (E_RNA) where: Base-Base interactions energy: -1361.636 where: short stacking energy: -539.319 Base-Backbone interact. energy: 0.139 local terms energy: -709.210374 where: bonds (distance) C4'-P energy: -154.265 bonds (distance) P-C4' energy: -142.666 flat angles C4'-P-C4' energy: -161.603 flat angles P-C4'-P energy: -102.059 tors. eta vs tors. theta energy: -148.617 Dist. restrs. and SS energy: 24.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1847.493109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.493109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.687000 (E_RNA) where: Base-Base interactions energy: -1281.969 where: short stacking energy: -512.827 Base-Backbone interact. energy: 1.643 local terms energy: -596.361407 where: bonds (distance) C4'-P energy: -136.953 bonds (distance) P-C4' energy: -130.988 flat angles C4'-P-C4' energy: -129.132 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -116.654 Dist. restrs. and SS energy: 29.194 (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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2970.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.332491 (E_RNA) where: Base-Base interactions energy: -2016.553 where: short stacking energy: -853.066 Base-Backbone interact. energy: -0.175 local terms energy: -967.604292 where: bonds (distance) C4'-P energy: -171.219 bonds (distance) P-C4' energy: -180.642 flat angles C4'-P-C4' energy: -207.524 flat angles P-C4'-P energy: -143.578 tors. eta vs tors. theta energy: -264.641 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2864.076269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.076269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.806373 (E_RNA) where: Base-Base interactions energy: -1927.028 where: short stacking energy: -773.551 Base-Backbone interact. energy: -0.198 local terms energy: -939.580013 where: bonds (distance) C4'-P energy: -171.493 bonds (distance) P-C4' energy: -184.491 flat angles C4'-P-C4' energy: -207.090 flat angles P-C4'-P energy: -130.071 tors. eta vs tors. theta energy: -246.435 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2833.955338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.955338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.381173 (E_RNA) where: Base-Base interactions energy: -1920.275 where: short stacking energy: -827.295 Base-Backbone interact. energy: -0.145 local terms energy: -917.961426 where: bonds (distance) C4'-P energy: -191.379 bonds (distance) P-C4' energy: -170.551 flat angles C4'-P-C4' energy: -193.709 flat angles P-C4'-P energy: -117.170 tors. eta vs tors. theta energy: -245.153 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2590.394048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.394048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.449805 (E_RNA) where: Base-Base interactions energy: -1766.747 where: short stacking energy: -704.093 Base-Backbone interact. energy: -1.917 local terms energy: -837.785594 where: bonds (distance) C4'-P energy: -154.176 bonds (distance) P-C4' energy: -185.820 flat angles C4'-P-C4' energy: -180.100 flat angles P-C4'-P energy: -104.000 tors. eta vs tors. theta energy: -213.689 Dist. restrs. and SS energy: 16.056 (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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2451.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.609510 (E_RNA) where: Base-Base interactions energy: -1615.262 where: short stacking energy: -658.256 Base-Backbone interact. energy: 0.758 local terms energy: -855.105382 where: bonds (distance) C4'-P energy: -176.112 bonds (distance) P-C4' energy: -172.873 flat angles C4'-P-C4' energy: -180.704 flat angles P-C4'-P energy: -123.315 tors. eta vs tors. theta energy: -202.102 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2327.836952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.231749 (E_RNA) where: Base-Base interactions energy: -1604.126 where: short stacking energy: -639.674 Base-Backbone interact. energy: 2.020 local terms energy: -739.125685 where: bonds (distance) C4'-P energy: -134.187 bonds (distance) P-C4' energy: -166.674 flat angles C4'-P-C4' energy: -161.712 flat angles P-C4'-P energy: -102.193 tors. eta vs tors. theta energy: -174.359 Dist. restrs. and SS energy: 13.395 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2342.193930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.193930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.691269 (E_RNA) where: Base-Base interactions energy: -1581.606 where: short stacking energy: -706.377 Base-Backbone interact. energy: -0.893 local terms energy: -779.191672 where: bonds (distance) C4'-P energy: -145.572 bonds (distance) P-C4' energy: -150.300 flat angles C4'-P-C4' energy: -171.962 flat angles P-C4'-P energy: -106.384 tors. eta vs tors. theta energy: -204.973 Dist. restrs. and SS energy: 19.497 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2271.475620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.475620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.181602 (E_RNA) where: Base-Base interactions energy: -1550.573 where: short stacking energy: -628.997 Base-Backbone interact. energy: -1.186 local terms energy: -741.421995 where: bonds (distance) C4'-P energy: -148.350 bonds (distance) P-C4' energy: -158.546 flat angles C4'-P-C4' energy: -161.507 flat angles P-C4'-P energy: -104.611 tors. eta vs tors. theta energy: -168.409 Dist. restrs. and SS energy: 21.706 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -2039.496822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.266049 (E_RNA) where: Base-Base interactions energy: -1409.755 where: short stacking energy: -535.489 Base-Backbone interact. energy: 3.544 local terms energy: -659.054988 where: bonds (distance) C4'-P energy: -132.213 bonds (distance) P-C4' energy: -137.330 flat angles C4'-P-C4' energy: -162.614 flat angles P-C4'-P energy: -85.069 tors. eta vs tors. theta energy: -141.829 Dist. restrs. and SS energy: 25.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1750.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.818204 (E_RNA) where: Base-Base interactions energy: -1154.381 where: short stacking energy: -473.119 Base-Backbone interact. energy: 0.280 local terms energy: -632.716881 where: bonds (distance) C4'-P energy: -137.440 bonds (distance) P-C4' energy: -132.145 flat angles C4'-P-C4' energy: -161.635 flat angles P-C4'-P energy: -81.985 tors. eta vs tors. theta energy: -119.512 Dist. restrs. and SS energy: 35.999 (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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2973.846187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.846187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.512938 (E_RNA) where: Base-Base interactions energy: -1984.566 where: short stacking energy: -845.796 Base-Backbone interact. energy: 3.771 local terms energy: -1004.717679 where: bonds (distance) C4'-P energy: -192.997 bonds (distance) P-C4' energy: -199.976 flat angles C4'-P-C4' energy: -207.298 flat angles P-C4'-P energy: -149.530 tors. eta vs tors. theta energy: -254.916 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2895.856943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.639235 (E_RNA) where: Base-Base interactions energy: -1982.855 where: short stacking energy: -833.805 Base-Backbone interact. energy: -2.798 local terms energy: -916.986777 where: bonds (distance) C4'-P energy: -162.993 bonds (distance) P-C4' energy: -173.355 flat angles C4'-P-C4' energy: -207.883 flat angles P-C4'-P energy: -121.353 tors. eta vs tors. theta energy: -251.403 Dist. restrs. and SS energy: 6.782 (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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2816.992272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.992272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.830100 (E_RNA) where: Base-Base interactions energy: -1879.045 where: short stacking energy: -808.867 Base-Backbone interact. energy: 0.348 local terms energy: -944.132464 where: bonds (distance) C4'-P energy: -177.840 bonds (distance) P-C4' energy: -188.500 flat angles C4'-P-C4' energy: -195.682 flat angles P-C4'-P energy: -126.852 tors. eta vs tors. theta energy: -255.257 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2594.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.257785 (E_RNA) where: Base-Base interactions energy: -1748.390 where: short stacking energy: -734.934 Base-Backbone interact. energy: -3.053 local terms energy: -852.814755 where: bonds (distance) C4'-P energy: -157.171 bonds (distance) P-C4' energy: -173.615 flat angles C4'-P-C4' energy: -191.661 flat angles P-C4'-P energy: -101.616 tors. eta vs tors. theta energy: -228.753 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2483.212204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.413781 (E_RNA) where: Base-Base interactions energy: -1700.780 where: short stacking energy: -697.737 Base-Backbone interact. energy: -5.488 local terms energy: -793.146248 where: bonds (distance) C4'-P energy: -169.626 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -162.296 flat angles P-C4'-P energy: -112.725 tors. eta vs tors. theta energy: -201.360 Dist. restrs. and SS energy: 16.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2362.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.290786 (E_RNA) where: Base-Base interactions energy: -1588.994 where: short stacking energy: -649.579 Base-Backbone interact. energy: -1.822 local terms energy: -780.474634 where: bonds (distance) C4'-P energy: -175.086 bonds (distance) P-C4' energy: -152.820 flat angles C4'-P-C4' energy: -174.420 flat angles P-C4'-P energy: -98.373 tors. eta vs tors. theta energy: -179.775 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2305.460929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.460929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.632100 (E_RNA) where: Base-Base interactions energy: -1545.951 where: short stacking energy: -625.675 Base-Backbone interact. energy: -1.461 local terms energy: -781.219509 where: bonds (distance) C4'-P energy: -149.591 bonds (distance) P-C4' energy: -163.423 flat angles C4'-P-C4' energy: -173.280 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -191.991 Dist. restrs. and SS energy: 23.171 (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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2271.859857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.859857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.240086 (E_RNA) where: Base-Base interactions energy: -1548.952 where: short stacking energy: -652.109 Base-Backbone interact. energy: -0.925 local terms energy: -745.363394 where: bonds (distance) C4'-P energy: -150.138 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -164.934 flat angles P-C4'-P energy: -105.748 tors. eta vs tors. theta energy: -191.875 Dist. restrs. and SS energy: 23.380 (S_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: 30 Temperature: 1.300000 Total energy: -2036.949064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.949064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.722714 (E_RNA) where: Base-Base interactions energy: -1358.274 where: short stacking energy: -584.161 Base-Backbone interact. energy: 0.267 local terms energy: -693.715208 where: bonds (distance) C4'-P energy: -137.560 bonds (distance) P-C4' energy: -151.144 flat angles C4'-P-C4' energy: -141.198 flat angles P-C4'-P energy: -97.622 tors. eta vs tors. theta energy: -166.191 Dist. restrs. and SS energy: 14.774 (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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1817.388918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.388918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.362477 (E_RNA) where: Base-Base interactions energy: -1253.235 where: short stacking energy: -488.551 Base-Backbone interact. energy: -1.060 local terms energy: -599.067883 where: bonds (distance) C4'-P energy: -123.562 bonds (distance) P-C4' energy: -132.777 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -67.295 tors. eta vs tors. theta energy: -115.216 Dist. restrs. and SS energy: 35.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2993.686258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.686258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.717980 (E_RNA) where: Base-Base interactions energy: -2047.004 where: short stacking energy: -869.271 Base-Backbone interact. energy: -2.644 local terms energy: -953.070047 where: bonds (distance) C4'-P energy: -164.637 bonds (distance) P-C4' energy: -179.397 flat angles C4'-P-C4' energy: -206.029 flat angles P-C4'-P energy: -134.256 tors. eta vs tors. theta energy: -268.752 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2905.639126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.639126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.897031 (E_RNA) where: Base-Base interactions energy: -1954.687 where: short stacking energy: -814.591 Base-Backbone interact. energy: -2.714 local terms energy: -954.495868 where: bonds (distance) C4'-P energy: -171.997 bonds (distance) P-C4' energy: -187.696 flat angles C4'-P-C4' energy: -201.803 flat angles P-C4'-P energy: -133.941 tors. eta vs tors. theta energy: -259.059 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2774.939058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.201098 (E_RNA) where: Base-Base interactions energy: -1877.094 where: short stacking energy: -767.364 Base-Backbone interact. energy: -0.142 local terms energy: -903.964870 where: bonds (distance) C4'-P energy: -159.221 bonds (distance) P-C4' energy: -191.158 flat angles C4'-P-C4' energy: -190.590 flat angles P-C4'-P energy: -112.550 tors. eta vs tors. theta energy: -250.446 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2613.749271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.749271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.143104 (E_RNA) where: Base-Base interactions energy: -1785.833 where: short stacking energy: -742.706 Base-Backbone interact. energy: -4.437 local terms energy: -835.872761 where: bonds (distance) C4'-P energy: -151.621 bonds (distance) P-C4' energy: -165.529 flat angles C4'-P-C4' energy: -178.999 flat angles P-C4'-P energy: -103.685 tors. eta vs tors. theta energy: -236.039 Dist. restrs. and SS energy: 12.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2415.101261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.101261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.523711 (E_RNA) where: Base-Base interactions energy: -1647.421 where: short stacking energy: -676.209 Base-Backbone interact. energy: 4.053 local terms energy: -789.155946 where: bonds (distance) C4'-P energy: -155.875 bonds (distance) P-C4' energy: -145.438 flat angles C4'-P-C4' energy: -167.526 flat angles P-C4'-P energy: -125.826 tors. eta vs tors. theta energy: -194.490 Dist. restrs. and SS energy: 17.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2337.773044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.300312 (E_RNA) where: Base-Base interactions energy: -1555.654 where: short stacking energy: -630.382 Base-Backbone interact. energy: 3.013 local terms energy: -803.658740 where: bonds (distance) C4'-P energy: -159.855 bonds (distance) P-C4' energy: -168.038 flat angles C4'-P-C4' energy: -188.208 flat angles P-C4'-P energy: -106.019 tors. eta vs tors. theta energy: -181.539 Dist. restrs. and SS energy: 18.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2298.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.970489 (E_RNA) where: Base-Base interactions energy: -1587.743 where: short stacking energy: -628.313 Base-Backbone interact. energy: 0.859 local terms energy: -733.085819 where: bonds (distance) C4'-P energy: -129.791 bonds (distance) P-C4' energy: -137.562 flat angles C4'-P-C4' energy: -176.931 flat angles P-C4'-P energy: -97.029 tors. eta vs tors. theta energy: -191.774 Dist. restrs. and SS energy: 21.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2262.846394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.846394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.704177 (E_RNA) where: Base-Base interactions energy: -1542.489 where: short stacking energy: -648.326 Base-Backbone interact. energy: -0.632 local terms energy: -754.582647 where: bonds (distance) C4'-P energy: -130.141 bonds (distance) P-C4' energy: -155.185 flat angles C4'-P-C4' energy: -152.040 flat angles P-C4'-P energy: -102.617 tors. eta vs tors. theta energy: -214.600 Dist. restrs. and SS energy: 34.858 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1986.978304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.978304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.072365 (E_RNA) where: Base-Base interactions energy: -1361.777 where: short stacking energy: -556.028 Base-Backbone interact. energy: -2.797 local terms energy: -649.498991 where: bonds (distance) C4'-P energy: -129.185 bonds (distance) P-C4' energy: -114.261 flat angles C4'-P-C4' energy: -153.672 flat angles P-C4'-P energy: -96.021 tors. eta vs tors. theta energy: -156.360 Dist. restrs. and SS energy: 27.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1769.033685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.033685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.322870 (E_RNA) where: Base-Base interactions energy: -1139.068 where: short stacking energy: -469.472 Base-Backbone interact. energy: 0.402 local terms energy: -661.657002 where: bonds (distance) C4'-P energy: -145.097 bonds (distance) P-C4' energy: -151.183 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -86.351 tors. eta vs tors. theta energy: -123.144 Dist. restrs. and SS energy: 31.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2998.375654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.375654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.830992 (E_RNA) where: Base-Base interactions energy: -2032.743 where: short stacking energy: -876.989 Base-Backbone interact. energy: -4.438 local terms energy: -972.650410 where: bonds (distance) C4'-P energy: -180.590 bonds (distance) P-C4' energy: -182.019 flat angles C4'-P-C4' energy: -212.829 flat angles P-C4'-P energy: -129.429 tors. eta vs tors. theta energy: -267.784 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2895.107005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.107005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.568811 (E_RNA) where: Base-Base interactions energy: -1942.812 where: short stacking energy: -810.140 Base-Backbone interact. energy: -2.081 local terms energy: -955.675821 where: bonds (distance) C4'-P energy: -190.199 bonds (distance) P-C4' energy: -175.802 flat angles C4'-P-C4' energy: -192.354 flat angles P-C4'-P energy: -123.950 tors. eta vs tors. theta energy: -273.371 Dist. restrs. and SS energy: 5.462 (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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2801.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.329069 (E_RNA) where: Base-Base interactions energy: -1918.989 where: short stacking energy: -815.440 Base-Backbone interact. energy: -1.551 local terms energy: -884.788898 where: bonds (distance) C4'-P energy: -150.707 bonds (distance) P-C4' energy: -185.640 flat angles C4'-P-C4' energy: -195.290 flat angles P-C4'-P energy: -107.602 tors. eta vs tors. theta energy: -245.550 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2622.373828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.373828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.481478 (E_RNA) where: Base-Base interactions energy: -1778.352 where: short stacking energy: -726.089 Base-Backbone interact. energy: -3.031 local terms energy: -853.098794 where: bonds (distance) C4'-P energy: -165.145 bonds (distance) P-C4' energy: -171.127 flat angles C4'-P-C4' energy: -170.717 flat angles P-C4'-P energy: -121.411 tors. eta vs tors. theta energy: -224.699 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2463.334887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.334887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.846583 (E_RNA) where: Base-Base interactions energy: -1646.191 where: short stacking energy: -666.058 Base-Backbone interact. energy: 1.391 local terms energy: -828.047046 where: bonds (distance) C4'-P energy: -160.486 bonds (distance) P-C4' energy: -160.078 flat angles C4'-P-C4' energy: -175.695 flat angles P-C4'-P energy: -129.735 tors. eta vs tors. theta energy: -202.054 Dist. restrs. and SS energy: 9.512 (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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2359.937778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.937778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.568490 (E_RNA) where: Base-Base interactions energy: -1616.912 where: short stacking energy: -671.466 Base-Backbone interact. energy: -0.405 local terms energy: -768.251104 where: bonds (distance) C4'-P energy: -151.867 bonds (distance) P-C4' energy: -149.248 flat angles C4'-P-C4' energy: -167.259 flat angles P-C4'-P energy: -94.454 tors. eta vs tors. theta energy: -205.423 Dist. restrs. and SS energy: 25.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2280.920486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.920486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.657643 (E_RNA) where: Base-Base interactions energy: -1588.228 where: short stacking energy: -623.668 Base-Backbone interact. energy: 0.059 local terms energy: -718.488616 where: bonds (distance) C4'-P energy: -137.462 bonds (distance) P-C4' energy: -143.131 flat angles C4'-P-C4' energy: -165.835 flat angles P-C4'-P energy: -91.937 tors. eta vs tors. theta energy: -180.123 Dist. restrs. and SS energy: 25.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2257.139446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.139446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.438956 (E_RNA) where: Base-Base interactions energy: -1507.273 where: short stacking energy: -632.728 Base-Backbone interact. energy: -4.866 local terms energy: -762.299654 where: bonds (distance) C4'-P energy: -154.599 bonds (distance) P-C4' energy: -136.670 flat angles C4'-P-C4' energy: -161.685 flat angles P-C4'-P energy: -111.717 tors. eta vs tors. theta energy: -197.629 Dist. restrs. and SS energy: 17.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1998.035706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.035706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.737490 (E_RNA) where: Base-Base interactions energy: -1366.879 where: short stacking energy: -556.722 Base-Backbone interact. energy: 3.489 local terms energy: -654.348068 where: bonds (distance) C4'-P energy: -142.808 bonds (distance) P-C4' energy: -146.146 flat angles C4'-P-C4' energy: -135.926 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -139.739 Dist. restrs. and SS energy: 19.702 (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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1844.210851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.210851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.003408 (E_RNA) where: Base-Base interactions energy: -1228.822 where: short stacking energy: -495.361 Base-Backbone interact. energy: -1.607 local terms energy: -641.575223 where: bonds (distance) C4'-P energy: -150.648 bonds (distance) P-C4' energy: -142.261 flat angles C4'-P-C4' energy: -137.810 flat angles P-C4'-P energy: -96.935 tors. eta vs tors. theta energy: -113.922 Dist. restrs. and SS energy: 27.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2976.781110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.781110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.246838 (E_RNA) where: Base-Base interactions energy: -2042.684 where: short stacking energy: -857.315 Base-Backbone interact. energy: -3.279 local terms energy: -943.283957 where: bonds (distance) C4'-P energy: -157.846 bonds (distance) P-C4' energy: -179.205 flat angles C4'-P-C4' energy: -203.155 flat angles P-C4'-P energy: -141.513 tors. eta vs tors. theta energy: -261.565 Dist. restrs. and SS energy: 12.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2879.861697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.861697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.321136 (E_RNA) where: Base-Base interactions energy: -1966.224 where: short stacking energy: -821.092 Base-Backbone interact. energy: -0.703 local terms energy: -916.394440 where: bonds (distance) C4'-P energy: -153.874 bonds (distance) P-C4' energy: -174.066 flat angles C4'-P-C4' energy: -206.212 flat angles P-C4'-P energy: -127.281 tors. eta vs tors. theta energy: -254.962 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2830.977397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.977397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.512447 (E_RNA) where: Base-Base interactions energy: -1937.530 where: short stacking energy: -827.032 Base-Backbone interact. energy: -0.650 local terms energy: -898.332028 where: bonds (distance) C4'-P energy: -166.349 bonds (distance) P-C4' energy: -163.185 flat angles C4'-P-C4' energy: -187.436 flat angles P-C4'-P energy: -118.360 tors. eta vs tors. theta energy: -263.002 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2638.120827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.120827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.211843 (E_RNA) where: Base-Base interactions energy: -1798.068 where: short stacking energy: -715.849 Base-Backbone interact. energy: 0.384 local terms energy: -847.527307 where: bonds (distance) C4'-P energy: -182.099 bonds (distance) P-C4' energy: -170.335 flat angles C4'-P-C4' energy: -182.385 flat angles P-C4'-P energy: -81.117 tors. eta vs tors. theta energy: -231.592 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2516.084672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.084672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.622352 (E_RNA) where: Base-Base interactions energy: -1701.951 where: short stacking energy: -699.434 Base-Backbone interact. energy: 4.343 local terms energy: -830.014253 where: bonds (distance) C4'-P energy: -158.034 bonds (distance) P-C4' energy: -153.338 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -114.531 tors. eta vs tors. theta energy: -222.534 Dist. restrs. and SS energy: 11.538 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2447.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.949877 (E_RNA) where: Base-Base interactions energy: -1659.293 where: short stacking energy: -692.524 Base-Backbone interact. energy: -5.353 local terms energy: -806.304244 where: bonds (distance) C4'-P energy: -160.158 bonds (distance) P-C4' energy: -143.218 flat angles C4'-P-C4' energy: -174.951 flat angles P-C4'-P energy: -121.701 tors. eta vs tors. theta energy: -206.277 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2329.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.663855 (E_RNA) where: Base-Base interactions energy: -1568.881 where: short stacking energy: -639.974 Base-Backbone interact. energy: -1.002 local terms energy: -782.780853 where: bonds (distance) C4'-P energy: -164.698 bonds (distance) P-C4' energy: -141.740 flat angles C4'-P-C4' energy: -162.159 flat angles P-C4'-P energy: -111.988 tors. eta vs tors. theta energy: -202.196 Dist. restrs. and SS energy: 23.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2217.524173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.524173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.464419 (E_RNA) where: Base-Base interactions energy: -1496.434 where: short stacking energy: -633.466 Base-Backbone interact. energy: -1.499 local terms energy: -739.531344 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -165.112 flat angles C4'-P-C4' energy: -173.345 flat angles P-C4'-P energy: -87.964 tors. eta vs tors. theta energy: -172.179 Dist. restrs. and SS energy: 19.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1968.452835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.452835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.385520 (E_RNA) where: Base-Base interactions energy: -1305.354 where: short stacking energy: -538.806 Base-Backbone interact. energy: -3.040 local terms energy: -690.991659 where: bonds (distance) C4'-P energy: -149.877 bonds (distance) P-C4' energy: -143.375 flat angles C4'-P-C4' energy: -161.600 flat angles P-C4'-P energy: -88.002 tors. eta vs tors. theta energy: -148.138 Dist. restrs. and SS energy: 30.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1884.880646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.880646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.658674 (E_RNA) where: Base-Base interactions energy: -1287.612 where: short stacking energy: -513.201 Base-Backbone interact. energy: -1.374 local terms energy: -623.672065 where: bonds (distance) C4'-P energy: -140.402 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -132.645 flat angles P-C4'-P energy: -72.373 tors. eta vs tors. theta energy: -141.750 Dist. restrs. and SS energy: 27.778 (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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -3011.126390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.126390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.776374 (E_RNA) where: Base-Base interactions energy: -2042.804 where: short stacking energy: -853.597 Base-Backbone interact. energy: -4.652 local terms energy: -978.320462 where: bonds (distance) C4'-P energy: -180.998 bonds (distance) P-C4' energy: -187.509 flat angles C4'-P-C4' energy: -214.140 flat angles P-C4'-P energy: -132.812 tors. eta vs tors. theta energy: -262.862 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2888.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.097313 (E_RNA) where: Base-Base interactions energy: -1980.172 where: short stacking energy: -810.630 Base-Backbone interact. energy: -1.656 local terms energy: -913.268945 where: bonds (distance) C4'-P energy: -172.030 bonds (distance) P-C4' energy: -175.375 flat angles C4'-P-C4' energy: -197.264 flat angles P-C4'-P energy: -117.361 tors. eta vs tors. theta energy: -251.240 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2872.289176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.889531 (E_RNA) where: Base-Base interactions energy: -1959.217 where: short stacking energy: -806.877 Base-Backbone interact. energy: -3.052 local terms energy: -917.620854 where: bonds (distance) C4'-P energy: -182.059 bonds (distance) P-C4' energy: -163.978 flat angles C4'-P-C4' energy: -179.646 flat angles P-C4'-P energy: -134.806 tors. eta vs tors. theta energy: -257.131 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2623.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.655255 (E_RNA) where: Base-Base interactions energy: -1838.316 where: short stacking energy: -718.077 Base-Backbone interact. energy: -0.844 local terms energy: -801.494955 where: bonds (distance) C4'-P energy: -162.990 bonds (distance) P-C4' energy: -164.371 flat angles C4'-P-C4' energy: -176.268 flat angles P-C4'-P energy: -81.046 tors. eta vs tors. theta energy: -216.820 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2493.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.177697 (E_RNA) where: Base-Base interactions energy: -1689.553 where: short stacking energy: -718.281 Base-Backbone interact. energy: -4.632 local terms energy: -809.992430 where: bonds (distance) C4'-P energy: -154.216 bonds (distance) P-C4' energy: -156.336 flat angles C4'-P-C4' energy: -173.942 flat angles P-C4'-P energy: -106.717 tors. eta vs tors. theta energy: -218.781 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2425.731082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.731082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.210201 (E_RNA) where: Base-Base interactions energy: -1607.681 where: short stacking energy: -696.569 Base-Backbone interact. energy: 0.412 local terms energy: -843.940580 where: bonds (distance) C4'-P energy: -164.545 bonds (distance) P-C4' energy: -153.935 flat angles C4'-P-C4' energy: -186.692 flat angles P-C4'-P energy: -108.928 tors. eta vs tors. theta energy: -229.841 Dist. restrs. and SS energy: 25.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2313.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.332855 (E_RNA) where: Base-Base interactions energy: -1561.068 where: short stacking energy: -645.626 Base-Backbone interact. energy: -2.375 local terms energy: -761.890072 where: bonds (distance) C4'-P energy: -175.717 bonds (distance) P-C4' energy: -146.518 flat angles C4'-P-C4' energy: -171.513 flat angles P-C4'-P energy: -96.652 tors. eta vs tors. theta energy: -171.490 Dist. restrs. and SS energy: 11.569 (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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2166.913388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.913388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.350873 (E_RNA) where: Base-Base interactions energy: -1478.555 where: short stacking energy: -577.473 Base-Backbone interact. energy: 2.468 local terms energy: -717.263168 where: bonds (distance) C4'-P energy: -148.637 bonds (distance) P-C4' energy: -140.242 flat angles C4'-P-C4' energy: -156.193 flat angles P-C4'-P energy: -102.197 tors. eta vs tors. theta energy: -169.994 Dist. restrs. and SS energy: 26.437 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1973.320668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.320668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.340103 (E_RNA) where: Base-Base interactions energy: -1312.272 where: short stacking energy: -546.042 Base-Backbone interact. energy: -2.331 local terms energy: -689.736986 where: bonds (distance) C4'-P energy: -153.226 bonds (distance) P-C4' energy: -168.239 flat angles C4'-P-C4' energy: -145.784 flat angles P-C4'-P energy: -77.423 tors. eta vs tors. theta energy: -145.065 Dist. restrs. and SS energy: 31.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1892.307490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.307490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.225908 (E_RNA) where: Base-Base interactions energy: -1297.008 where: short stacking energy: -542.976 Base-Backbone interact. energy: 6.530 local terms energy: -633.748372 where: bonds (distance) C4'-P energy: -159.593 bonds (distance) P-C4' energy: -135.293 flat angles C4'-P-C4' energy: -149.288 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -126.062 Dist. restrs. and SS energy: 31.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -3026.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.713135 (E_RNA) where: Base-Base interactions energy: -2045.300 where: short stacking energy: -862.906 Base-Backbone interact. energy: 0.498 local terms energy: -990.911158 where: bonds (distance) C4'-P energy: -189.192 bonds (distance) P-C4' energy: -175.678 flat angles C4'-P-C4' energy: -214.013 flat angles P-C4'-P energy: -140.878 tors. eta vs tors. theta energy: -271.150 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2920.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.108261 (E_RNA) where: Base-Base interactions energy: -1975.637 where: short stacking energy: -810.864 Base-Backbone interact. energy: -2.745 local terms energy: -947.726588 where: bonds (distance) C4'-P energy: -173.146 bonds (distance) P-C4' energy: -186.781 flat angles C4'-P-C4' energy: -195.277 flat angles P-C4'-P energy: -136.164 tors. eta vs tors. theta energy: -256.358 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2863.378727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.829937 (E_RNA) where: Base-Base interactions energy: -1949.766 where: short stacking energy: -804.407 Base-Backbone interact. energy: -0.359 local terms energy: -917.704520 where: bonds (distance) C4'-P energy: -176.761 bonds (distance) P-C4' energy: -168.666 flat angles C4'-P-C4' energy: -182.374 flat angles P-C4'-P energy: -131.661 tors. eta vs tors. theta energy: -258.243 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2651.832359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.832359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.900018 (E_RNA) where: Base-Base interactions energy: -1815.384 where: short stacking energy: -739.996 Base-Backbone interact. energy: 0.776 local terms energy: -856.292533 where: bonds (distance) C4'-P energy: -162.317 bonds (distance) P-C4' energy: -183.598 flat angles C4'-P-C4' energy: -171.772 flat angles P-C4'-P energy: -123.196 tors. eta vs tors. theta energy: -215.409 Dist. restrs. and SS energy: 19.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2563.544340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.544340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.601731 (E_RNA) where: Base-Base interactions energy: -1734.509 where: short stacking energy: -702.023 Base-Backbone interact. energy: -3.726 local terms energy: -834.367015 where: bonds (distance) C4'-P energy: -150.041 bonds (distance) P-C4' energy: -161.854 flat angles C4'-P-C4' energy: -193.301 flat angles P-C4'-P energy: -112.347 tors. eta vs tors. theta energy: -216.824 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2431.925875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.925875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.356627 (E_RNA) where: Base-Base interactions energy: -1656.199 where: short stacking energy: -679.320 Base-Backbone interact. energy: -3.226 local terms energy: -792.931482 where: bonds (distance) C4'-P energy: -160.744 bonds (distance) P-C4' energy: -146.200 flat angles C4'-P-C4' energy: -177.589 flat angles P-C4'-P energy: -95.541 tors. eta vs tors. theta energy: -212.859 Dist. restrs. and SS energy: 20.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2316.438702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.438702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.541721 (E_RNA) where: Base-Base interactions energy: -1558.085 where: short stacking energy: -637.361 Base-Backbone interact. energy: -1.532 local terms energy: -771.924337 where: bonds (distance) C4'-P energy: -145.179 bonds (distance) P-C4' energy: -145.344 flat angles C4'-P-C4' energy: -172.966 flat angles P-C4'-P energy: -119.313 tors. eta vs tors. theta energy: -189.123 Dist. restrs. and SS energy: 15.103 (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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2178.977773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.977773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.763093 (E_RNA) where: Base-Base interactions energy: -1496.866 where: short stacking energy: -597.281 Base-Backbone interact. energy: -2.761 local terms energy: -697.135998 where: bonds (distance) C4'-P energy: -146.157 bonds (distance) P-C4' energy: -150.481 flat angles C4'-P-C4' energy: -162.579 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -159.976 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -2039.547830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.547830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.385049 (E_RNA) where: Base-Base interactions energy: -1391.770 where: short stacking energy: -586.860 Base-Backbone interact. energy: -1.464 local terms energy: -671.151460 where: bonds (distance) C4'-P energy: -131.130 bonds (distance) P-C4' energy: -136.641 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -84.895 tors. eta vs tors. theta energy: -181.532 Dist. restrs. and SS energy: 24.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1858.190656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.190656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.301456 (E_RNA) where: Base-Base interactions energy: -1241.671 where: short stacking energy: -478.119 Base-Backbone interact. energy: 2.857 local terms energy: -651.487598 where: bonds (distance) C4'-P energy: -149.309 bonds (distance) P-C4' energy: -144.698 flat angles C4'-P-C4' energy: -135.079 flat angles P-C4'-P energy: -90.747 tors. eta vs tors. theta energy: -131.654 Dist. restrs. and SS energy: 32.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -3025.012025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.012025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.387825 (E_RNA) where: Base-Base interactions energy: -2048.723 where: short stacking energy: -848.824 Base-Backbone interact. energy: -4.172 local terms energy: -987.492847 where: bonds (distance) C4'-P energy: -179.998 bonds (distance) P-C4' energy: -197.746 flat angles C4'-P-C4' energy: -201.444 flat angles P-C4'-P energy: -137.930 tors. eta vs tors. theta energy: -270.375 Dist. restrs. and SS energy: 15.376 (S_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: 36 Temperature: 0.950000 Total energy: -2903.306640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.306640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.590367 (E_RNA) where: Base-Base interactions energy: -1955.583 where: short stacking energy: -814.327 Base-Backbone interact. energy: -1.110 local terms energy: -950.896667 where: bonds (distance) C4'-P energy: -178.186 bonds (distance) P-C4' energy: -191.956 flat angles C4'-P-C4' energy: -205.185 flat angles P-C4'-P energy: -130.688 tors. eta vs tors. theta energy: -244.881 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2796.689725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.748910 (E_RNA) where: Base-Base interactions energy: -1902.568 where: short stacking energy: -799.212 Base-Backbone interact. energy: 2.479 local terms energy: -901.660394 where: bonds (distance) C4'-P energy: -165.360 bonds (distance) P-C4' energy: -188.965 flat angles C4'-P-C4' energy: -176.711 flat angles P-C4'-P energy: -118.870 tors. eta vs tors. theta energy: -251.753 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2609.091904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.091904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.437674 (E_RNA) where: Base-Base interactions energy: -1809.152 where: short stacking energy: -727.796 Base-Backbone interact. energy: -2.968 local terms energy: -810.318244 where: bonds (distance) C4'-P energy: -157.742 bonds (distance) P-C4' energy: -155.197 flat angles C4'-P-C4' energy: -174.472 flat angles P-C4'-P energy: -110.998 tors. eta vs tors. theta energy: -211.909 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2542.402572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.402572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.936544 (E_RNA) where: Base-Base interactions energy: -1719.223 where: short stacking energy: -739.065 Base-Backbone interact. energy: -1.151 local terms energy: -848.562071 where: bonds (distance) C4'-P energy: -154.791 bonds (distance) P-C4' energy: -163.776 flat angles C4'-P-C4' energy: -176.979 flat angles P-C4'-P energy: -118.772 tors. eta vs tors. theta energy: -234.243 Dist. restrs. and SS energy: 26.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2467.801481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.801481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.118240 (E_RNA) where: Base-Base interactions energy: -1677.113 where: short stacking energy: -668.815 Base-Backbone interact. energy: 1.071 local terms energy: -802.075809 where: bonds (distance) C4'-P energy: -163.165 bonds (distance) P-C4' energy: -136.016 flat angles C4'-P-C4' energy: -173.607 flat angles P-C4'-P energy: -112.553 tors. eta vs tors. theta energy: -216.735 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2289.507105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.507105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.693444 (E_RNA) where: Base-Base interactions energy: -1539.851 where: short stacking energy: -657.277 Base-Backbone interact. energy: -2.979 local terms energy: -756.863855 where: bonds (distance) C4'-P energy: -143.539 bonds (distance) P-C4' energy: -146.163 flat angles C4'-P-C4' energy: -176.223 flat angles P-C4'-P energy: -114.215 tors. eta vs tors. theta energy: -176.724 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2147.010620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.713127 (E_RNA) where: Base-Base interactions energy: -1458.835 where: short stacking energy: -612.143 Base-Backbone interact. energy: -0.925 local terms energy: -709.952559 where: bonds (distance) C4'-P energy: -123.245 bonds (distance) P-C4' energy: -157.580 flat angles C4'-P-C4' energy: -137.442 flat angles P-C4'-P energy: -118.201 tors. eta vs tors. theta energy: -173.484 Dist. restrs. and SS energy: 22.703 (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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2067.947556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.947556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.001460 (E_RNA) where: Base-Base interactions energy: -1383.197 where: short stacking energy: -545.707 Base-Backbone interact. energy: 1.309 local terms energy: -708.113154 where: bonds (distance) C4'-P energy: -149.175 bonds (distance) P-C4' energy: -171.923 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -89.193 tors. eta vs tors. theta energy: -151.011 Dist. restrs. and SS energy: 22.054 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1903.666992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.666992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.977987 (E_RNA) where: Base-Base interactions energy: -1289.105 where: short stacking energy: -499.335 Base-Backbone interact. energy: 0.259 local terms energy: -647.132153 where: bonds (distance) C4'-P energy: -145.296 bonds (distance) P-C4' energy: -135.140 flat angles C4'-P-C4' energy: -139.892 flat angles P-C4'-P energy: -103.308 tors. eta vs tors. theta energy: -123.497 Dist. restrs. and SS energy: 32.311 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -3010.158144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.158144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.941301 (E_RNA) where: Base-Base interactions energy: -2060.624 where: short stacking energy: -873.152 Base-Backbone interact. energy: -1.283 local terms energy: -963.034701 where: bonds (distance) C4'-P energy: -161.265 bonds (distance) P-C4' energy: -179.889 flat angles C4'-P-C4' energy: -219.159 flat angles P-C4'-P energy: -137.759 tors. eta vs tors. theta energy: -264.962 Dist. restrs. and SS energy: 14.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2943.593776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.593776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.893925 (E_RNA) where: Base-Base interactions energy: -2010.079 where: short stacking energy: -850.030 Base-Backbone interact. energy: -3.428 local terms energy: -937.386912 where: bonds (distance) C4'-P energy: -173.651 bonds (distance) P-C4' energy: -167.241 flat angles C4'-P-C4' energy: -206.989 flat angles P-C4'-P energy: -126.053 tors. eta vs tors. theta energy: -263.454 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2840.451682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.451682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.965731 (E_RNA) where: Base-Base interactions energy: -1922.489 where: short stacking energy: -836.805 Base-Backbone interact. energy: -0.402 local terms energy: -928.074840 where: bonds (distance) C4'-P energy: -163.599 bonds (distance) P-C4' energy: -163.775 flat angles C4'-P-C4' energy: -199.328 flat angles P-C4'-P energy: -138.552 tors. eta vs tors. theta energy: -262.820 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2636.595939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.595939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.286410 (E_RNA) where: Base-Base interactions energy: -1791.170 where: short stacking energy: -711.208 Base-Backbone interact. energy: 0.325 local terms energy: -867.442012 where: bonds (distance) C4'-P energy: -158.162 bonds (distance) P-C4' energy: -171.918 flat angles C4'-P-C4' energy: -192.109 flat angles P-C4'-P energy: -123.394 tors. eta vs tors. theta energy: -221.858 Dist. restrs. and SS energy: 21.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2508.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.358064 (E_RNA) where: Base-Base interactions energy: -1688.107 where: short stacking energy: -714.660 Base-Backbone interact. energy: -4.003 local terms energy: -837.247953 where: bonds (distance) C4'-P energy: -140.434 bonds (distance) P-C4' energy: -161.737 flat angles C4'-P-C4' energy: -194.668 flat angles P-C4'-P energy: -119.777 tors. eta vs tors. theta energy: -220.632 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2491.708635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.708635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.880472 (E_RNA) where: Base-Base interactions energy: -1713.535 where: short stacking energy: -688.370 Base-Backbone interact. energy: -1.212 local terms energy: -788.133161 where: bonds (distance) C4'-P energy: -135.716 bonds (distance) P-C4' energy: -164.309 flat angles C4'-P-C4' energy: -172.603 flat angles P-C4'-P energy: -108.306 tors. eta vs tors. theta energy: -207.199 Dist. restrs. and SS energy: 11.172 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2341.087784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.087784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.166054 (E_RNA) where: Base-Base interactions energy: -1564.681 where: short stacking energy: -657.134 Base-Backbone interact. energy: -0.308 local terms energy: -787.176818 where: bonds (distance) C4'-P energy: -160.642 bonds (distance) P-C4' energy: -132.189 flat angles C4'-P-C4' energy: -170.242 flat angles P-C4'-P energy: -112.821 tors. eta vs tors. theta energy: -211.283 Dist. restrs. and SS energy: 11.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2170.500430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.500430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.588884 (E_RNA) where: Base-Base interactions energy: -1451.584 where: short stacking energy: -571.775 Base-Backbone interact. energy: 5.756 local terms energy: -740.760386 where: bonds (distance) C4'-P energy: -143.303 bonds (distance) P-C4' energy: -156.485 flat angles C4'-P-C4' energy: -168.979 flat angles P-C4'-P energy: -97.389 tors. eta vs tors. theta energy: -174.604 Dist. restrs. and SS energy: 16.088 (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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -2057.302889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.302889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.371951 (E_RNA) where: Base-Base interactions energy: -1406.368 where: short stacking energy: -552.483 Base-Backbone interact. energy: 1.660 local terms energy: -681.663618 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -158.091 flat angles C4'-P-C4' energy: -161.194 flat angles P-C4'-P energy: -89.974 tors. eta vs tors. theta energy: -146.466 Dist. restrs. and SS energy: 29.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1943.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.054369 (E_RNA) where: Base-Base interactions energy: -1353.484 where: short stacking energy: -537.977 Base-Backbone interact. energy: -3.403 local terms energy: -607.167121 where: bonds (distance) C4'-P energy: -129.312 bonds (distance) P-C4' energy: -136.447 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -85.055 tors. eta vs tors. theta energy: -131.859 Dist. restrs. and SS energy: 20.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -3023.676197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.676197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.595552 (E_RNA) where: Base-Base interactions energy: -2042.971 where: short stacking energy: -840.872 Base-Backbone interact. energy: -0.915 local terms energy: -985.709266 where: bonds (distance) C4'-P energy: -183.541 bonds (distance) P-C4' energy: -186.846 flat angles C4'-P-C4' energy: -215.097 flat angles P-C4'-P energy: -140.930 tors. eta vs tors. theta energy: -259.296 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2954.008842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.008842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.761416 (E_RNA) where: Base-Base interactions energy: -2000.793 where: short stacking energy: -829.249 Base-Backbone interact. energy: -4.691 local terms energy: -964.277105 where: bonds (distance) C4'-P energy: -182.801 bonds (distance) P-C4' energy: -194.808 flat angles C4'-P-C4' energy: -200.406 flat angles P-C4'-P energy: -131.163 tors. eta vs tors. theta energy: -255.098 Dist. restrs. and SS energy: 15.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2874.527573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.527573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.019742 (E_RNA) where: Base-Base interactions energy: -1956.608 where: short stacking energy: -805.244 Base-Backbone interact. energy: -3.731 local terms energy: -918.681350 where: bonds (distance) C4'-P energy: -175.791 bonds (distance) P-C4' energy: -176.378 flat angles C4'-P-C4' energy: -192.731 flat angles P-C4'-P energy: -125.371 tors. eta vs tors. theta energy: -248.410 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2643.473089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.473089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.817823 (E_RNA) where: Base-Base interactions energy: -1792.154 where: short stacking energy: -754.554 Base-Backbone interact. energy: 4.395 local terms energy: -864.058635 where: bonds (distance) C4'-P energy: -170.296 bonds (distance) P-C4' energy: -174.056 flat angles C4'-P-C4' energy: -186.630 flat angles P-C4'-P energy: -107.083 tors. eta vs tors. theta energy: -225.994 Dist. restrs. and SS energy: 8.345 (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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2575.449787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.449787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.538707 (E_RNA) where: Base-Base interactions energy: -1772.145 where: short stacking energy: -746.273 Base-Backbone interact. energy: 2.220 local terms energy: -825.614307 where: bonds (distance) C4'-P energy: -153.834 bonds (distance) P-C4' energy: -149.901 flat angles C4'-P-C4' energy: -169.515 flat angles P-C4'-P energy: -122.414 tors. eta vs tors. theta energy: -229.951 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2410.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.796040 (E_RNA) where: Base-Base interactions energy: -1649.640 where: short stacking energy: -689.004 Base-Backbone interact. energy: -1.347 local terms energy: -770.809603 where: bonds (distance) C4'-P energy: -151.275 bonds (distance) P-C4' energy: -168.922 flat angles C4'-P-C4' energy: -164.625 flat angles P-C4'-P energy: -94.337 tors. eta vs tors. theta energy: -191.650 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2397.572065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.572065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.519972 (E_RNA) where: Base-Base interactions energy: -1604.301 where: short stacking energy: -675.246 Base-Backbone interact. energy: -0.995 local terms energy: -804.223854 where: bonds (distance) C4'-P energy: -166.744 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -169.740 flat angles P-C4'-P energy: -105.032 tors. eta vs tors. theta energy: -209.514 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2189.712889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.712889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.639437 (E_RNA) where: Base-Base interactions energy: -1483.116 where: short stacking energy: -591.409 Base-Backbone interact. energy: -4.384 local terms energy: -717.139895 where: bonds (distance) C4'-P energy: -168.022 bonds (distance) P-C4' energy: -143.318 flat angles C4'-P-C4' energy: -148.600 flat angles P-C4'-P energy: -101.992 tors. eta vs tors. theta energy: -155.209 Dist. restrs. and SS energy: 14.927 (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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2137.014783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.735617 (E_RNA) where: Base-Base interactions energy: -1450.254 where: short stacking energy: -554.209 Base-Backbone interact. energy: 1.020 local terms energy: -703.501245 where: bonds (distance) C4'-P energy: -141.272 bonds (distance) P-C4' energy: -156.944 flat angles C4'-P-C4' energy: -141.284 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -160.827 Dist. restrs. and SS energy: 15.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1876.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.409436 (E_RNA) where: Base-Base interactions energy: -1280.891 where: short stacking energy: -508.826 Base-Backbone interact. energy: 8.651 local terms energy: -626.169820 where: bonds (distance) C4'-P energy: -119.675 bonds (distance) P-C4' energy: -138.286 flat angles C4'-P-C4' energy: -139.988 flat angles P-C4'-P energy: -93.932 tors. eta vs tors. theta energy: -134.289 Dist. restrs. and SS energy: 21.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -3000.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.315823 (E_RNA) where: Base-Base interactions energy: -2047.819 where: short stacking energy: -865.515 Base-Backbone interact. energy: -5.583 local terms energy: -952.913426 where: bonds (distance) C4'-P energy: -174.818 bonds (distance) P-C4' energy: -190.588 flat angles C4'-P-C4' energy: -201.099 flat angles P-C4'-P energy: -124.789 tors. eta vs tors. theta energy: -261.620 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2920.710111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.710111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.033905 (E_RNA) where: Base-Base interactions energy: -1997.200 where: short stacking energy: -827.275 Base-Backbone interact. energy: -3.972 local terms energy: -931.862240 where: bonds (distance) C4'-P energy: -189.531 bonds (distance) P-C4' energy: -176.308 flat angles C4'-P-C4' energy: -178.187 flat angles P-C4'-P energy: -115.745 tors. eta vs tors. theta energy: -272.092 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2934.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.804973 (E_RNA) where: Base-Base interactions energy: -2006.974 where: short stacking energy: -832.309 Base-Backbone interact. energy: -0.718 local terms energy: -930.112508 where: bonds (distance) C4'-P energy: -146.205 bonds (distance) P-C4' energy: -166.467 flat angles C4'-P-C4' energy: -209.826 flat angles P-C4'-P energy: -138.493 tors. eta vs tors. theta energy: -269.121 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2680.336866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.336866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.903098 (E_RNA) where: Base-Base interactions energy: -1806.083 where: short stacking energy: -741.958 Base-Backbone interact. energy: 1.172 local terms energy: -885.992339 where: bonds (distance) C4'-P energy: -172.174 bonds (distance) P-C4' energy: -174.547 flat angles C4'-P-C4' energy: -187.471 flat angles P-C4'-P energy: -111.384 tors. eta vs tors. theta energy: -240.416 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2569.658076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.658076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.740644 (E_RNA) where: Base-Base interactions energy: -1726.927 where: short stacking energy: -743.153 Base-Backbone interact. energy: 1.532 local terms energy: -865.345070 where: bonds (distance) C4'-P energy: -172.017 bonds (distance) P-C4' energy: -157.951 flat angles C4'-P-C4' energy: -178.691 flat angles P-C4'-P energy: -114.816 tors. eta vs tors. theta energy: -241.870 Dist. restrs. and SS energy: 21.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2421.702172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.702172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.033241 (E_RNA) where: Base-Base interactions energy: -1633.809 where: short stacking energy: -644.290 Base-Backbone interact. energy: -0.121 local terms energy: -795.103150 where: bonds (distance) C4'-P energy: -160.013 bonds (distance) P-C4' energy: -178.377 flat angles C4'-P-C4' energy: -171.612 flat angles P-C4'-P energy: -89.646 tors. eta vs tors. theta energy: -195.456 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2416.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.037501 (E_RNA) where: Base-Base interactions energy: -1643.438 where: short stacking energy: -653.666 Base-Backbone interact. energy: 1.080 local terms energy: -782.678779 where: bonds (distance) C4'-P energy: -161.505 bonds (distance) P-C4' energy: -141.222 flat angles C4'-P-C4' energy: -163.968 flat angles P-C4'-P energy: -112.210 tors. eta vs tors. theta energy: -203.773 Dist. restrs. and SS energy: 8.816 (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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2113.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.712436 (E_RNA) where: Base-Base interactions energy: -1433.284 where: short stacking energy: -562.385 Base-Backbone interact. energy: -3.103 local terms energy: -698.325332 where: bonds (distance) C4'-P energy: -142.621 bonds (distance) P-C4' energy: -147.363 flat angles C4'-P-C4' energy: -163.466 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -151.846 Dist. restrs. and SS energy: 21.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -2087.098013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.098013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.343960 (E_RNA) where: Base-Base interactions energy: -1414.646 where: short stacking energy: -543.828 Base-Backbone interact. energy: -1.936 local terms energy: -694.761997 where: bonds (distance) C4'-P energy: -134.909 bonds (distance) P-C4' energy: -157.753 flat angles C4'-P-C4' energy: -174.454 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -146.724 Dist. restrs. and SS energy: 24.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1937.234542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.234542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.076346 (E_RNA) where: Base-Base interactions energy: -1312.850 where: short stacking energy: -505.469 Base-Backbone interact. energy: 1.689 local terms energy: -647.915583 where: bonds (distance) C4'-P energy: -110.097 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -176.733 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -129.498 Dist. restrs. and SS energy: 21.842 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -3029.803955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.803955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.445337 (E_RNA) where: Base-Base interactions energy: -2057.436 where: short stacking energy: -885.781 Base-Backbone interact. energy: -4.413 local terms energy: -973.596548 where: bonds (distance) C4'-P energy: -172.306 bonds (distance) P-C4' energy: -182.151 flat angles C4'-P-C4' energy: -214.292 flat angles P-C4'-P energy: -129.171 tors. eta vs tors. theta energy: -275.676 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2866.442082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.442082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.565323 (E_RNA) where: Base-Base interactions energy: -1959.648 where: short stacking energy: -822.986 Base-Backbone interact. energy: -4.427 local terms energy: -924.490986 where: bonds (distance) C4'-P energy: -170.113 bonds (distance) P-C4' energy: -193.706 flat angles C4'-P-C4' energy: -196.974 flat angles P-C4'-P energy: -122.505 tors. eta vs tors. theta energy: -241.193 Dist. restrs. and SS energy: 22.123 (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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2889.252420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.252420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.370612 (E_RNA) where: Base-Base interactions energy: -1964.423 where: short stacking energy: -858.857 Base-Backbone interact. energy: -3.268 local terms energy: -924.679762 where: bonds (distance) C4'-P energy: -165.295 bonds (distance) P-C4' energy: -156.125 flat angles C4'-P-C4' energy: -206.653 flat angles P-C4'-P energy: -127.026 tors. eta vs tors. theta energy: -269.582 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2677.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.828189 (E_RNA) where: Base-Base interactions energy: -1822.260 where: short stacking energy: -775.852 Base-Backbone interact. energy: 3.466 local terms energy: -869.033867 where: bonds (distance) C4'-P energy: -175.509 bonds (distance) P-C4' energy: -165.309 flat angles C4'-P-C4' energy: -181.740 flat angles P-C4'-P energy: -124.278 tors. eta vs tors. theta energy: -222.198 Dist. restrs. and SS energy: 10.273 (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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2558.940881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.940881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.941380 (E_RNA) where: Base-Base interactions energy: -1758.413 where: short stacking energy: -736.023 Base-Backbone interact. energy: -0.736 local terms energy: -814.792028 where: bonds (distance) C4'-P energy: -159.842 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -176.178 flat angles P-C4'-P energy: -118.012 tors. eta vs tors. theta energy: -220.469 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2419.891063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.891063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.657166 (E_RNA) where: Base-Base interactions energy: -1630.893 where: short stacking energy: -669.325 Base-Backbone interact. energy: -1.663 local terms energy: -793.100594 where: bonds (distance) C4'-P energy: -158.073 bonds (distance) P-C4' energy: -150.361 flat angles C4'-P-C4' energy: -164.112 flat angles P-C4'-P energy: -123.067 tors. eta vs tors. theta energy: -197.487 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2354.662108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.662108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.241724 (E_RNA) where: Base-Base interactions energy: -1607.271 where: short stacking energy: -656.305 Base-Backbone interact. energy: -1.461 local terms energy: -765.510315 where: bonds (distance) C4'-P energy: -158.315 bonds (distance) P-C4' energy: -164.364 flat angles C4'-P-C4' energy: -172.705 flat angles P-C4'-P energy: -87.319 tors. eta vs tors. theta energy: -182.808 Dist. restrs. and SS energy: 19.580 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2165.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.044127 (E_RNA) where: Base-Base interactions energy: -1470.405 where: short stacking energy: -575.029 Base-Backbone interact. energy: -2.611 local terms energy: -713.028635 where: bonds (distance) C4'-P energy: -137.783 bonds (distance) P-C4' energy: -149.401 flat angles C4'-P-C4' energy: -177.207 flat angles P-C4'-P energy: -91.168 tors. eta vs tors. theta energy: -157.470 Dist. restrs. and SS energy: 20.397 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2109.350299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.350299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.383492 (E_RNA) where: Base-Base interactions energy: -1444.751 where: short stacking energy: -593.975 Base-Backbone interact. energy: 3.502 local terms energy: -690.134546 where: bonds (distance) C4'-P energy: -130.656 bonds (distance) P-C4' energy: -123.292 flat angles C4'-P-C4' energy: -149.625 flat angles P-C4'-P energy: -101.969 tors. eta vs tors. theta energy: -184.592 Dist. restrs. and SS energy: 22.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1859.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.918424 (E_RNA) where: Base-Base interactions energy: -1255.641 where: short stacking energy: -497.230 Base-Backbone interact. energy: -1.992 local terms energy: -634.285450 where: bonds (distance) C4'-P energy: -123.270 bonds (distance) P-C4' energy: -147.893 flat angles C4'-P-C4' energy: -150.538 flat angles P-C4'-P energy: -97.882 tors. eta vs tors. theta energy: -114.703 Dist. restrs. and SS energy: 32.680 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -3047.813828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.813828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.915754 (E_RNA) where: Base-Base interactions energy: -2068.199 where: short stacking energy: -862.858 Base-Backbone interact. energy: -1.188 local terms energy: -983.528969 where: bonds (distance) C4'-P energy: -187.206 bonds (distance) P-C4' energy: -178.789 flat angles C4'-P-C4' energy: -198.793 flat angles P-C4'-P energy: -147.465 tors. eta vs tors. theta energy: -271.276 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -3011.682115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.682115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.914484 (E_RNA) where: Base-Base interactions energy: -2020.041 where: short stacking energy: -843.893 Base-Backbone interact. energy: -1.932 local terms energy: -993.941268 where: bonds (distance) C4'-P energy: -176.474 bonds (distance) P-C4' energy: -188.324 flat angles C4'-P-C4' energy: -217.680 flat angles P-C4'-P energy: -131.389 tors. eta vs tors. theta energy: -280.075 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2810.681224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.681224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.586489 (E_RNA) where: Base-Base interactions energy: -1938.360 where: short stacking energy: -781.054 Base-Backbone interact. energy: 0.457 local terms energy: -890.683222 where: bonds (distance) C4'-P energy: -170.312 bonds (distance) P-C4' energy: -163.754 flat angles C4'-P-C4' energy: -183.432 flat angles P-C4'-P energy: -131.005 tors. eta vs tors. theta energy: -242.180 Dist. restrs. and SS energy: 17.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2715.506030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.506030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.271940 (E_RNA) where: Base-Base interactions energy: -1869.081 where: short stacking energy: -775.967 Base-Backbone interact. energy: -1.419 local terms energy: -855.771551 where: bonds (distance) C4'-P energy: -165.145 bonds (distance) P-C4' energy: -156.091 flat angles C4'-P-C4' energy: -174.875 flat angles P-C4'-P energy: -129.142 tors. eta vs tors. theta energy: -230.518 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2524.719895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.719895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.482803 (E_RNA) where: Base-Base interactions energy: -1675.658 where: short stacking energy: -699.106 Base-Backbone interact. energy: -4.190 local terms energy: -859.635319 where: bonds (distance) C4'-P energy: -158.496 bonds (distance) P-C4' energy: -165.692 flat angles C4'-P-C4' energy: -185.134 flat angles P-C4'-P energy: -120.800 tors. eta vs tors. theta energy: -229.513 Dist. restrs. and SS energy: 14.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2450.783038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.783038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.759382 (E_RNA) where: Base-Base interactions energy: -1640.417 where: short stacking energy: -691.765 Base-Backbone interact. energy: 0.154 local terms energy: -817.495755 where: bonds (distance) C4'-P energy: -142.505 bonds (distance) P-C4' energy: -178.151 flat angles C4'-P-C4' energy: -176.960 flat angles P-C4'-P energy: -102.350 tors. eta vs tors. theta energy: -217.530 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2383.782044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.782044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.523747 (E_RNA) where: Base-Base interactions energy: -1594.793 where: short stacking energy: -637.043 Base-Backbone interact. energy: 0.104 local terms energy: -800.835490 where: bonds (distance) C4'-P energy: -149.166 bonds (distance) P-C4' energy: -169.726 flat angles C4'-P-C4' energy: -180.384 flat angles P-C4'-P energy: -108.644 tors. eta vs tors. theta energy: -192.916 Dist. restrs. and SS energy: 11.742 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2139.709134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.709134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.719889 (E_RNA) where: Base-Base interactions energy: -1458.963 where: short stacking energy: -587.007 Base-Backbone interact. energy: -5.022 local terms energy: -687.735080 where: bonds (distance) C4'-P energy: -143.243 bonds (distance) P-C4' energy: -148.800 flat angles C4'-P-C4' energy: -150.943 flat angles P-C4'-P energy: -82.022 tors. eta vs tors. theta energy: -162.726 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2047.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.645485 (E_RNA) where: Base-Base interactions energy: -1418.507 where: short stacking energy: -563.580 Base-Backbone interact. energy: 1.637 local terms energy: -643.775053 where: bonds (distance) C4'-P energy: -138.102 bonds (distance) P-C4' energy: -141.604 flat angles C4'-P-C4' energy: -139.760 flat angles P-C4'-P energy: -88.124 tors. eta vs tors. theta energy: -136.185 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1891.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.188197 (E_RNA) where: Base-Base interactions energy: -1296.693 where: short stacking energy: -540.046 Base-Backbone interact. energy: -1.759 local terms energy: -620.735946 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -137.137 flat angles C4'-P-C4' energy: -141.067 flat angles P-C4'-P energy: -88.463 tors. eta vs tors. theta energy: -124.407 Dist. restrs. and SS energy: 28.109 (S_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: 42 Temperature: 0.900000 Total energy: -3010.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.782422 (E_RNA) where: Base-Base interactions energy: -2054.605 where: short stacking energy: -869.221 Base-Backbone interact. energy: 7.559 local terms energy: -968.735767 where: bonds (distance) C4'-P energy: -179.459 bonds (distance) P-C4' energy: -194.311 flat angles C4'-P-C4' energy: -198.649 flat angles P-C4'-P energy: -133.734 tors. eta vs tors. theta energy: -262.581 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -3026.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.253888 (E_RNA) where: Base-Base interactions energy: -2109.504 where: short stacking energy: -876.431 Base-Backbone interact. energy: -0.898 local terms energy: -923.852077 where: bonds (distance) C4'-P energy: -149.156 bonds (distance) P-C4' energy: -158.413 flat angles C4'-P-C4' energy: -197.182 flat angles P-C4'-P energy: -140.148 tors. eta vs tors. theta energy: -278.954 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2856.844080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.844080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.399873 (E_RNA) where: Base-Base interactions energy: -1923.707 where: short stacking energy: -809.799 Base-Backbone interact. energy: -0.551 local terms energy: -951.142022 where: bonds (distance) C4'-P energy: -178.919 bonds (distance) P-C4' energy: -174.311 flat angles C4'-P-C4' energy: -198.101 flat angles P-C4'-P energy: -123.027 tors. eta vs tors. theta energy: -276.783 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2667.772362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.772362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.998074 (E_RNA) where: Base-Base interactions energy: -1825.364 where: short stacking energy: -727.899 Base-Backbone interact. energy: -3.140 local terms energy: -849.493640 where: bonds (distance) C4'-P energy: -156.085 bonds (distance) P-C4' energy: -160.167 flat angles C4'-P-C4' energy: -192.070 flat angles P-C4'-P energy: -119.210 tors. eta vs tors. theta energy: -221.962 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2536.118571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.118571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.093443 (E_RNA) where: Base-Base interactions energy: -1710.852 where: short stacking energy: -740.519 Base-Backbone interact. energy: 0.884 local terms energy: -843.125037 where: bonds (distance) C4'-P energy: -150.364 bonds (distance) P-C4' energy: -183.224 flat angles C4'-P-C4' energy: -167.150 flat angles P-C4'-P energy: -105.873 tors. eta vs tors. theta energy: -236.515 Dist. restrs. and SS energy: 16.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2476.290459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.935181 (E_RNA) where: Base-Base interactions energy: -1642.653 where: short stacking energy: -701.916 Base-Backbone interact. energy: -3.718 local terms energy: -843.563810 where: bonds (distance) C4'-P energy: -161.743 bonds (distance) P-C4' energy: -171.611 flat angles C4'-P-C4' energy: -189.152 flat angles P-C4'-P energy: -108.684 tors. eta vs tors. theta energy: -212.374 Dist. restrs. and SS energy: 13.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2366.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.940414 (E_RNA) where: Base-Base interactions energy: -1598.905 where: short stacking energy: -654.652 Base-Backbone interact. energy: -1.089 local terms energy: -772.946587 where: bonds (distance) C4'-P energy: -152.618 bonds (distance) P-C4' energy: -146.229 flat angles C4'-P-C4' energy: -187.755 flat angles P-C4'-P energy: -95.828 tors. eta vs tors. theta energy: -190.517 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2168.848879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.848879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.626489 (E_RNA) where: Base-Base interactions energy: -1481.949 where: short stacking energy: -595.764 Base-Backbone interact. energy: 2.356 local terms energy: -713.033680 where: bonds (distance) C4'-P energy: -129.963 bonds (distance) P-C4' energy: -161.353 flat angles C4'-P-C4' energy: -167.763 flat angles P-C4'-P energy: -98.048 tors. eta vs tors. theta energy: -155.907 Dist. restrs. and SS energy: 23.778 (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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2012.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.296992 (E_RNA) where: Base-Base interactions energy: -1390.300 where: short stacking energy: -539.838 Base-Backbone interact. energy: 6.277 local terms energy: -647.274328 where: bonds (distance) C4'-P energy: -126.896 bonds (distance) P-C4' energy: -145.383 flat angles C4'-P-C4' energy: -136.803 flat angles P-C4'-P energy: -85.535 tors. eta vs tors. theta energy: -152.658 Dist. restrs. and SS energy: 19.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1897.681958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.681958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.555158 (E_RNA) where: Base-Base interactions energy: -1278.726 where: short stacking energy: -506.432 Base-Backbone interact. energy: 8.604 local terms energy: -651.433280 where: bonds (distance) C4'-P energy: -130.685 bonds (distance) P-C4' energy: -147.286 flat angles C4'-P-C4' energy: -160.451 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -145.093 Dist. restrs. and SS energy: 23.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -3050.003999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.003999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.317295 (E_RNA) where: Base-Base interactions energy: -2083.547 where: short stacking energy: -862.761 Base-Backbone interact. energy: -2.714 local terms energy: -971.055866 where: bonds (distance) C4'-P energy: -186.625 bonds (distance) P-C4' energy: -187.834 flat angles C4'-P-C4' energy: -206.445 flat angles P-C4'-P energy: -121.581 tors. eta vs tors. theta energy: -268.571 Dist. restrs. and SS energy: 7.313 (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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -3020.799931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.790038 (E_RNA) where: Base-Base interactions energy: -2088.306 where: short stacking energy: -865.898 Base-Backbone interact. energy: -3.367 local terms energy: -939.117333 where: bonds (distance) C4'-P energy: -157.511 bonds (distance) P-C4' energy: -177.438 flat angles C4'-P-C4' energy: -204.829 flat angles P-C4'-P energy: -131.593 tors. eta vs tors. theta energy: -267.747 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2826.354379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.354379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.964835 (E_RNA) where: Base-Base interactions energy: -1926.934 where: short stacking energy: -792.383 Base-Backbone interact. energy: -3.014 local terms energy: -914.017027 where: bonds (distance) C4'-P energy: -166.823 bonds (distance) P-C4' energy: -155.466 flat angles C4'-P-C4' energy: -201.079 flat angles P-C4'-P energy: -138.029 tors. eta vs tors. theta energy: -252.620 Dist. restrs. and SS energy: 17.610 (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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2671.582316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.285478 (E_RNA) where: Base-Base interactions energy: -1826.648 where: short stacking energy: -748.572 Base-Backbone interact. energy: -3.367 local terms energy: -859.270059 where: bonds (distance) C4'-P energy: -148.702 bonds (distance) P-C4' energy: -174.148 flat angles C4'-P-C4' energy: -199.326 flat angles P-C4'-P energy: -112.252 tors. eta vs tors. theta energy: -224.841 Dist. restrs. and SS energy: 17.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2523.140575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.140575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.782651 (E_RNA) where: Base-Base interactions energy: -1703.507 where: short stacking energy: -706.920 Base-Backbone interact. energy: 0.070 local terms energy: -833.345886 where: bonds (distance) C4'-P energy: -164.754 bonds (distance) P-C4' energy: -174.482 flat angles C4'-P-C4' energy: -158.973 flat angles P-C4'-P energy: -119.293 tors. eta vs tors. theta energy: -215.843 Dist. restrs. and SS energy: 13.642 (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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2500.179906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.179906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.869518 (E_RNA) where: Base-Base interactions energy: -1683.760 where: short stacking energy: -712.025 Base-Backbone interact. energy: -1.274 local terms energy: -822.835513 where: bonds (distance) C4'-P energy: -155.860 bonds (distance) P-C4' energy: -163.794 flat angles C4'-P-C4' energy: -198.603 flat angles P-C4'-P energy: -110.744 tors. eta vs tors. theta energy: -193.835 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2332.468670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.468670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.570226 (E_RNA) where: Base-Base interactions energy: -1564.017 where: short stacking energy: -652.803 Base-Backbone interact. energy: 5.758 local terms energy: -790.311890 where: bonds (distance) C4'-P energy: -135.008 bonds (distance) P-C4' energy: -168.838 flat angles C4'-P-C4' energy: -165.404 flat angles P-C4'-P energy: -124.565 tors. eta vs tors. theta energy: -196.497 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2147.866224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.866224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.653953 (E_RNA) where: Base-Base interactions energy: -1471.399 where: short stacking energy: -544.288 Base-Backbone interact. energy: -0.179 local terms energy: -701.075963 where: bonds (distance) C4'-P energy: -143.572 bonds (distance) P-C4' energy: -143.140 flat angles C4'-P-C4' energy: -167.291 flat angles P-C4'-P energy: -110.574 tors. eta vs tors. theta energy: -136.498 Dist. restrs. and SS energy: 24.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -2103.336376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.336376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.273826 (E_RNA) where: Base-Base interactions energy: -1461.610 where: short stacking energy: -587.649 Base-Backbone interact. energy: -1.256 local terms energy: -656.407782 where: bonds (distance) C4'-P energy: -129.495 bonds (distance) P-C4' energy: -150.045 flat angles C4'-P-C4' energy: -138.842 flat angles P-C4'-P energy: -78.408 tors. eta vs tors. theta energy: -159.617 Dist. restrs. and SS energy: 15.937 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1934.677412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.677412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.217128 (E_RNA) where: Base-Base interactions energy: -1326.218 where: short stacking energy: -552.106 Base-Backbone interact. energy: -1.849 local terms energy: -626.149599 where: bonds (distance) C4'-P energy: -135.562 bonds (distance) P-C4' energy: -122.185 flat angles C4'-P-C4' energy: -143.130 flat angles P-C4'-P energy: -88.682 tors. eta vs tors. theta energy: -136.591 Dist. restrs. and SS energy: 19.540 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -3054.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.228089 (E_RNA) where: Base-Base interactions energy: -2086.747 where: short stacking energy: -826.764 Base-Backbone interact. energy: -1.481 local terms energy: -971.000312 where: bonds (distance) C4'-P energy: -194.522 bonds (distance) P-C4' energy: -183.583 flat angles C4'-P-C4' energy: -194.165 flat angles P-C4'-P energy: -132.101 tors. eta vs tors. theta energy: -266.629 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2994.642055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.642055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.017941 (E_RNA) where: Base-Base interactions energy: -2013.762 where: short stacking energy: -818.676 Base-Backbone interact. energy: -3.774 local terms energy: -985.482455 where: bonds (distance) C4'-P energy: -175.339 bonds (distance) P-C4' energy: -182.275 flat angles C4'-P-C4' energy: -199.333 flat angles P-C4'-P energy: -158.797 tors. eta vs tors. theta energy: -269.738 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2837.042195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.042195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.970000 (E_RNA) where: Base-Base interactions energy: -1941.470 where: short stacking energy: -807.137 Base-Backbone interact. energy: -2.912 local terms energy: -909.588433 where: bonds (distance) C4'-P energy: -163.000 bonds (distance) P-C4' energy: -189.196 flat angles C4'-P-C4' energy: -172.364 flat angles P-C4'-P energy: -125.433 tors. eta vs tors. theta energy: -259.596 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2604.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.318047 (E_RNA) where: Base-Base interactions energy: -1761.323 where: short stacking energy: -727.055 Base-Backbone interact. energy: -1.609 local terms energy: -849.386363 where: bonds (distance) C4'-P energy: -158.981 bonds (distance) P-C4' energy: -155.706 flat angles C4'-P-C4' energy: -189.474 flat angles P-C4'-P energy: -121.478 tors. eta vs tors. theta energy: -223.749 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2497.437357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.437357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.733683 (E_RNA) where: Base-Base interactions energy: -1677.027 where: short stacking energy: -701.885 Base-Backbone interact. energy: 0.342 local terms energy: -842.048385 where: bonds (distance) C4'-P energy: -157.034 bonds (distance) P-C4' energy: -163.940 flat angles C4'-P-C4' energy: -180.827 flat angles P-C4'-P energy: -119.123 tors. eta vs tors. theta energy: -221.126 Dist. restrs. and SS energy: 21.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2510.677619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.009754 (E_RNA) where: Base-Base interactions energy: -1686.244 where: short stacking energy: -691.676 Base-Backbone interact. energy: 1.693 local terms energy: -837.459323 where: bonds (distance) C4'-P energy: -153.932 bonds (distance) P-C4' energy: -170.525 flat angles C4'-P-C4' energy: -178.682 flat angles P-C4'-P energy: -119.568 tors. eta vs tors. theta energy: -214.753 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2392.167575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.167575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.616736 (E_RNA) where: Base-Base interactions energy: -1620.338 where: short stacking energy: -646.024 Base-Backbone interact. energy: -1.292 local terms energy: -776.986305 where: bonds (distance) C4'-P energy: -149.952 bonds (distance) P-C4' energy: -161.517 flat angles C4'-P-C4' energy: -165.714 flat angles P-C4'-P energy: -107.595 tors. eta vs tors. theta energy: -192.209 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2166.210544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.210544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.186391 (E_RNA) where: Base-Base interactions energy: -1448.970 where: short stacking energy: -582.326 Base-Backbone interact. energy: 3.516 local terms energy: -735.732980 where: bonds (distance) C4'-P energy: -136.913 bonds (distance) P-C4' energy: -185.783 flat angles C4'-P-C4' energy: -154.555 flat angles P-C4'-P energy: -97.088 tors. eta vs tors. theta energy: -161.394 Dist. restrs. and SS energy: 14.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2093.525194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.525194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.964063 (E_RNA) where: Base-Base interactions energy: -1450.390 where: short stacking energy: -581.182 Base-Backbone interact. energy: -1.450 local terms energy: -656.124258 where: bonds (distance) C4'-P energy: -130.656 bonds (distance) P-C4' energy: -134.254 flat angles C4'-P-C4' energy: -132.248 flat angles P-C4'-P energy: -98.217 tors. eta vs tors. theta energy: -160.750 Dist. restrs. and SS energy: 14.439 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1898.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.630982 (E_RNA) where: Base-Base interactions energy: -1283.109 where: short stacking energy: -495.381 Base-Backbone interact. energy: 1.712 local terms energy: -659.233699 where: bonds (distance) C4'-P energy: -141.085 bonds (distance) P-C4' energy: -152.219 flat angles C4'-P-C4' energy: -153.661 flat angles P-C4'-P energy: -89.135 tors. eta vs tors. theta energy: -123.133 Dist. restrs. and SS energy: 42.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -3036.539026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.539026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.857096 (E_RNA) where: Base-Base interactions energy: -2072.223 where: short stacking energy: -870.456 Base-Backbone interact. energy: -3.755 local terms energy: -964.879014 where: bonds (distance) C4'-P energy: -167.669 bonds (distance) P-C4' energy: -184.815 flat angles C4'-P-C4' energy: -212.594 flat angles P-C4'-P energy: -126.435 tors. eta vs tors. theta energy: -273.367 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -3022.533167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.533167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.340217 (E_RNA) where: Base-Base interactions energy: -2046.867 where: short stacking energy: -833.305 Base-Backbone interact. energy: 3.283 local terms energy: -986.755527 where: bonds (distance) C4'-P energy: -186.096 bonds (distance) P-C4' energy: -184.486 flat angles C4'-P-C4' energy: -203.961 flat angles P-C4'-P energy: -147.152 tors. eta vs tors. theta energy: -265.061 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2817.140254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.140254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.513805 (E_RNA) where: Base-Base interactions energy: -1926.866 where: short stacking energy: -781.898 Base-Backbone interact. energy: -3.898 local terms energy: -900.749413 where: bonds (distance) C4'-P energy: -180.809 bonds (distance) P-C4' energy: -154.090 flat angles C4'-P-C4' energy: -198.807 flat angles P-C4'-P energy: -122.031 tors. eta vs tors. theta energy: -245.013 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2712.463242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.463242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.707317 (E_RNA) where: Base-Base interactions energy: -1845.565 where: short stacking energy: -738.810 Base-Backbone interact. energy: -3.909 local terms energy: -873.232735 where: bonds (distance) C4'-P energy: -179.609 bonds (distance) P-C4' energy: -170.481 flat angles C4'-P-C4' energy: -182.749 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -237.050 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2556.043575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.043575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.421443 (E_RNA) where: Base-Base interactions energy: -1755.172 where: short stacking energy: -748.448 Base-Backbone interact. energy: 0.029 local terms energy: -821.278871 where: bonds (distance) C4'-P energy: -157.396 bonds (distance) P-C4' energy: -155.460 flat angles C4'-P-C4' energy: -175.836 flat angles P-C4'-P energy: -117.775 tors. eta vs tors. theta energy: -214.811 Dist. restrs. and SS energy: 20.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2465.207834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.207834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.564285 (E_RNA) where: Base-Base interactions energy: -1699.423 where: short stacking energy: -674.464 Base-Backbone interact. energy: -4.922 local terms energy: -766.218533 where: bonds (distance) C4'-P energy: -142.333 bonds (distance) P-C4' energy: -161.947 flat angles C4'-P-C4' energy: -167.672 flat angles P-C4'-P energy: -95.612 tors. eta vs tors. theta energy: -198.655 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2356.751430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.751430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.950774 (E_RNA) where: Base-Base interactions energy: -1582.742 where: short stacking energy: -649.371 Base-Backbone interact. energy: 1.160 local terms energy: -786.368005 where: bonds (distance) C4'-P energy: -168.713 bonds (distance) P-C4' energy: -160.469 flat angles C4'-P-C4' energy: -156.313 flat angles P-C4'-P energy: -97.069 tors. eta vs tors. theta energy: -203.803 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2237.980490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.980490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.394557 (E_RNA) where: Base-Base interactions energy: -1499.606 where: short stacking energy: -618.070 Base-Backbone interact. energy: -2.151 local terms energy: -746.637778 where: bonds (distance) C4'-P energy: -144.762 bonds (distance) P-C4' energy: -164.701 flat angles C4'-P-C4' energy: -164.445 flat angles P-C4'-P energy: -107.527 tors. eta vs tors. theta energy: -165.203 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2060.775400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.775400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.149683 (E_RNA) where: Base-Base interactions energy: -1393.446 where: short stacking energy: -557.975 Base-Backbone interact. energy: 4.657 local terms energy: -688.360669 where: bonds (distance) C4'-P energy: -142.916 bonds (distance) P-C4' energy: -151.005 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -92.426 tors. eta vs tors. theta energy: -152.759 Dist. restrs. and SS energy: 16.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1833.044161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.044161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.280703 (E_RNA) where: Base-Base interactions energy: -1227.522 where: short stacking energy: -505.691 Base-Backbone interact. energy: 3.402 local terms energy: -642.160502 where: bonds (distance) C4'-P energy: -120.341 bonds (distance) P-C4' energy: -156.053 flat angles C4'-P-C4' energy: -161.602 flat angles P-C4'-P energy: -84.870 tors. eta vs tors. theta energy: -119.295 Dist. restrs. and SS energy: 33.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -3096.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.293677 (E_RNA) where: Base-Base interactions energy: -2113.039 where: short stacking energy: -892.074 Base-Backbone interact. energy: -2.919 local terms energy: -984.335441 where: bonds (distance) C4'-P energy: -171.290 bonds (distance) P-C4' energy: -176.644 flat angles C4'-P-C4' energy: -210.233 flat angles P-C4'-P energy: -138.074 tors. eta vs tors. theta energy: -288.095 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2949.039858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.039858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.369717 (E_RNA) where: Base-Base interactions energy: -2020.801 where: short stacking energy: -831.737 Base-Backbone interact. energy: -1.852 local terms energy: -931.716490 where: bonds (distance) C4'-P energy: -179.975 bonds (distance) P-C4' energy: -176.211 flat angles C4'-P-C4' energy: -203.820 flat angles P-C4'-P energy: -114.345 tors. eta vs tors. theta energy: -257.366 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2819.704684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.704684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.344951 (E_RNA) where: Base-Base interactions energy: -1933.019 where: short stacking energy: -804.987 Base-Backbone interact. energy: -6.789 local terms energy: -895.536891 where: bonds (distance) C4'-P energy: -163.542 bonds (distance) P-C4' energy: -166.807 flat angles C4'-P-C4' energy: -185.718 flat angles P-C4'-P energy: -133.962 tors. eta vs tors. theta energy: -245.508 Dist. restrs. and SS energy: 15.640 (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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2711.007554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.007554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.405499 (E_RNA) where: Base-Base interactions energy: -1852.449 where: short stacking energy: -731.922 Base-Backbone interact. energy: -0.508 local terms energy: -868.448468 where: bonds (distance) C4'-P energy: -153.283 bonds (distance) P-C4' energy: -169.317 flat angles C4'-P-C4' energy: -186.020 flat angles P-C4'-P energy: -122.793 tors. eta vs tors. theta energy: -237.035 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2590.744366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.744366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.808296 (E_RNA) where: Base-Base interactions energy: -1752.334 where: short stacking energy: -764.684 Base-Backbone interact. energy: -2.874 local terms energy: -859.600615 where: bonds (distance) C4'-P energy: -168.352 bonds (distance) P-C4' energy: -163.030 flat angles C4'-P-C4' energy: -190.571 flat angles P-C4'-P energy: -111.577 tors. eta vs tors. theta energy: -226.071 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2498.258630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.258630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.912395 (E_RNA) where: Base-Base interactions energy: -1750.591 where: short stacking energy: -680.044 Base-Backbone interact. energy: 4.282 local terms energy: -755.604207 where: bonds (distance) C4'-P energy: -138.504 bonds (distance) P-C4' energy: -158.261 flat angles C4'-P-C4' energy: -156.813 flat angles P-C4'-P energy: -107.551 tors. eta vs tors. theta energy: -194.475 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2314.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.014867 (E_RNA) where: Base-Base interactions energy: -1584.478 where: short stacking energy: -629.927 Base-Backbone interact. energy: -0.228 local terms energy: -737.308531 where: bonds (distance) C4'-P energy: -147.859 bonds (distance) P-C4' energy: -145.194 flat angles C4'-P-C4' energy: -156.137 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -183.359 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2205.024393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.024393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.324908 (E_RNA) where: Base-Base interactions energy: -1475.958 where: short stacking energy: -591.061 Base-Backbone interact. energy: -4.417 local terms energy: -746.950287 where: bonds (distance) C4'-P energy: -149.695 bonds (distance) P-C4' energy: -151.215 flat angles C4'-P-C4' energy: -189.276 flat angles P-C4'-P energy: -98.622 tors. eta vs tors. theta energy: -158.143 Dist. restrs. and SS energy: 22.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2105.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.200783 (E_RNA) where: Base-Base interactions energy: -1428.873 where: short stacking energy: -573.055 Base-Backbone interact. energy: 2.493 local terms energy: -688.821056 where: bonds (distance) C4'-P energy: -151.832 bonds (distance) P-C4' energy: -140.142 flat angles C4'-P-C4' energy: -132.700 flat angles P-C4'-P energy: -100.684 tors. eta vs tors. theta energy: -163.462 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1850.439926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.439926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.749029 (E_RNA) where: Base-Base interactions energy: -1254.067 where: short stacking energy: -502.763 Base-Backbone interact. energy: 4.982 local terms energy: -636.664768 where: bonds (distance) C4'-P energy: -143.780 bonds (distance) P-C4' energy: -120.506 flat angles C4'-P-C4' energy: -138.842 flat angles P-C4'-P energy: -96.350 tors. eta vs tors. theta energy: -137.187 Dist. restrs. and SS energy: 35.309 (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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -3132.449474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.449474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.103581 (E_RNA) where: Base-Base interactions energy: -2142.727 where: short stacking energy: -871.807 Base-Backbone interact. energy: -0.836 local terms energy: -993.540647 where: bonds (distance) C4'-P energy: -186.864 bonds (distance) P-C4' energy: -173.733 flat angles C4'-P-C4' energy: -217.416 flat angles P-C4'-P energy: -142.045 tors. eta vs tors. theta energy: -273.482 Dist. restrs. and SS energy: 4.654 (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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -3000.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.402704 (E_RNA) where: Base-Base interactions energy: -2071.373 where: short stacking energy: -840.452 Base-Backbone interact. energy: 2.133 local terms energy: -934.162431 where: bonds (distance) C4'-P energy: -175.651 bonds (distance) P-C4' energy: -172.565 flat angles C4'-P-C4' energy: -194.950 flat angles P-C4'-P energy: -129.470 tors. eta vs tors. theta energy: -261.525 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2841.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.404226 (E_RNA) where: Base-Base interactions energy: -1933.531 where: short stacking energy: -847.050 Base-Backbone interact. energy: -3.599 local terms energy: -926.274465 where: bonds (distance) C4'-P energy: -168.723 bonds (distance) P-C4' energy: -178.868 flat angles C4'-P-C4' energy: -191.115 flat angles P-C4'-P energy: -130.392 tors. eta vs tors. theta energy: -257.176 Dist. restrs. and SS energy: 22.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2680.910109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.910109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.438512 (E_RNA) where: Base-Base interactions energy: -1843.479 where: short stacking energy: -721.502 Base-Backbone interact. energy: 3.741 local terms energy: -848.700989 where: bonds (distance) C4'-P energy: -176.591 bonds (distance) P-C4' energy: -160.059 flat angles C4'-P-C4' energy: -170.909 flat angles P-C4'-P energy: -129.674 tors. eta vs tors. theta energy: -211.468 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2528.585051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.585051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.737848 (E_RNA) where: Base-Base interactions energy: -1689.183 where: short stacking energy: -687.081 Base-Backbone interact. energy: -1.514 local terms energy: -854.041111 where: bonds (distance) C4'-P energy: -148.311 bonds (distance) P-C4' energy: -163.751 flat angles C4'-P-C4' energy: -190.314 flat angles P-C4'-P energy: -125.589 tors. eta vs tors. theta energy: -226.076 Dist. restrs. and SS energy: 16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2439.910643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.910643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.926123 (E_RNA) where: Base-Base interactions energy: -1665.386 where: short stacking energy: -702.366 Base-Backbone interact. energy: 4.673 local terms energy: -794.212325 where: bonds (distance) C4'-P energy: -147.489 bonds (distance) P-C4' energy: -139.502 flat angles C4'-P-C4' energy: -178.619 flat angles P-C4'-P energy: -110.300 tors. eta vs tors. theta energy: -218.303 Dist. restrs. and SS energy: 15.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2327.497739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.497739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.422138 (E_RNA) where: Base-Base interactions energy: -1576.934 where: short stacking energy: -644.725 Base-Backbone interact. energy: -1.339 local terms energy: -764.149256 where: bonds (distance) C4'-P energy: -149.219 bonds (distance) P-C4' energy: -176.082 flat angles C4'-P-C4' energy: -144.715 flat angles P-C4'-P energy: -106.892 tors. eta vs tors. theta energy: -187.241 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2158.817363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.817363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.857679 (E_RNA) where: Base-Base interactions energy: -1467.204 where: short stacking energy: -592.279 Base-Backbone interact. energy: -1.463 local terms energy: -711.191111 where: bonds (distance) C4'-P energy: -157.446 bonds (distance) P-C4' energy: -151.022 flat angles C4'-P-C4' energy: -139.783 flat angles P-C4'-P energy: -93.756 tors. eta vs tors. theta energy: -169.184 Dist. restrs. and SS energy: 21.040 (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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2069.901697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.901697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.047089 (E_RNA) where: Base-Base interactions energy: -1365.253 where: short stacking energy: -548.151 Base-Backbone interact. energy: -1.670 local terms energy: -723.123193 where: bonds (distance) C4'-P energy: -124.796 bonds (distance) P-C4' energy: -173.704 flat angles C4'-P-C4' energy: -174.227 flat angles P-C4'-P energy: -92.374 tors. eta vs tors. theta energy: -158.022 Dist. restrs. and SS energy: 20.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1901.465130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.465130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.608817 (E_RNA) where: Base-Base interactions energy: -1306.981 where: short stacking energy: -505.149 Base-Backbone interact. energy: -1.298 local terms energy: -641.330096 where: bonds (distance) C4'-P energy: -148.877 bonds (distance) P-C4' energy: -145.252 flat angles C4'-P-C4' energy: -131.288 flat angles P-C4'-P energy: -79.960 tors. eta vs tors. theta energy: -135.953 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: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -3152.839578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.839578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.619236 (E_RNA) where: Base-Base interactions energy: -2169.877 where: short stacking energy: -906.075 Base-Backbone interact. energy: -2.730 local terms energy: -983.012604 where: bonds (distance) C4'-P energy: -170.904 bonds (distance) P-C4' energy: -187.485 flat angles C4'-P-C4' energy: -205.697 flat angles P-C4'-P energy: -132.583 tors. eta vs tors. theta energy: -286.344 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2997.072010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.072010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.604693 (E_RNA) where: Base-Base interactions energy: -2026.594 where: short stacking energy: -866.248 Base-Backbone interact. energy: -2.334 local terms energy: -970.677008 where: bonds (distance) C4'-P energy: -171.695 bonds (distance) P-C4' energy: -190.334 flat angles C4'-P-C4' energy: -214.285 flat angles P-C4'-P energy: -129.013 tors. eta vs tors. theta energy: -265.351 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2892.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.818603 (E_RNA) where: Base-Base interactions energy: -1961.855 where: short stacking energy: -805.694 Base-Backbone interact. energy: 3.794 local terms energy: -946.757627 where: bonds (distance) C4'-P energy: -162.223 bonds (distance) P-C4' energy: -182.990 flat angles C4'-P-C4' energy: -203.985 flat angles P-C4'-P energy: -129.075 tors. eta vs tors. theta energy: -268.484 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2618.597281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.597281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.166691 (E_RNA) where: Base-Base interactions energy: -1770.689 where: short stacking energy: -716.972 Base-Backbone interact. energy: 2.041 local terms energy: -863.519058 where: bonds (distance) C4'-P energy: -171.727 bonds (distance) P-C4' energy: -170.315 flat angles C4'-P-C4' energy: -172.362 flat angles P-C4'-P energy: -126.910 tors. eta vs tors. theta energy: -222.205 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2583.177993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.177993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.399037 (E_RNA) where: Base-Base interactions energy: -1769.491 where: short stacking energy: -752.067 Base-Backbone interact. energy: 0.568 local terms energy: -820.476050 where: bonds (distance) C4'-P energy: -141.386 bonds (distance) P-C4' energy: -142.857 flat angles C4'-P-C4' energy: -180.773 flat angles P-C4'-P energy: -137.597 tors. eta vs tors. theta energy: -217.864 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2468.136259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.136259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.703516 (E_RNA) where: Base-Base interactions energy: -1667.294 where: short stacking energy: -708.964 Base-Backbone interact. energy: -2.803 local terms energy: -815.606377 where: bonds (distance) C4'-P energy: -173.517 bonds (distance) P-C4' energy: -144.979 flat angles C4'-P-C4' energy: -174.834 flat angles P-C4'-P energy: -99.731 tors. eta vs tors. theta energy: -222.546 Dist. restrs. and SS energy: 17.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2316.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.315646 (E_RNA) where: Base-Base interactions energy: -1548.472 where: short stacking energy: -628.195 Base-Backbone interact. energy: -1.449 local terms energy: -787.394065 where: bonds (distance) C4'-P energy: -162.311 bonds (distance) P-C4' energy: -155.080 flat angles C4'-P-C4' energy: -173.052 flat angles P-C4'-P energy: -102.190 tors. eta vs tors. theta energy: -194.762 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2166.996174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.996174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.321241 (E_RNA) where: Base-Base interactions energy: -1475.997 where: short stacking energy: -595.112 Base-Backbone interact. energy: -1.699 local terms energy: -706.624531 where: bonds (distance) C4'-P energy: -110.211 bonds (distance) P-C4' energy: -148.422 flat angles C4'-P-C4' energy: -168.467 flat angles P-C4'-P energy: -111.194 tors. eta vs tors. theta energy: -168.331 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2083.114511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.114511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.281159 (E_RNA) where: Base-Base interactions energy: -1412.459 where: short stacking energy: -576.507 Base-Backbone interact. energy: -0.786 local terms energy: -695.035825 where: bonds (distance) C4'-P energy: -132.315 bonds (distance) P-C4' energy: -157.041 flat angles C4'-P-C4' energy: -164.582 flat angles P-C4'-P energy: -89.260 tors. eta vs tors. theta energy: -151.839 Dist. restrs. and SS energy: 25.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1840.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.255370 (E_RNA) where: Base-Base interactions energy: -1227.464 where: short stacking energy: -519.283 Base-Backbone interact. energy: -5.915 local terms energy: -637.876579 where: bonds (distance) C4'-P energy: -129.599 bonds (distance) P-C4' energy: -128.441 flat angles C4'-P-C4' energy: -135.942 flat angles P-C4'-P energy: -87.501 tors. eta vs tors. theta energy: -156.393 Dist. restrs. and SS energy: 30.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -3184.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.073047 (E_RNA) where: Base-Base interactions energy: -2174.666 where: short stacking energy: -896.349 Base-Backbone interact. energy: 0.876 local terms energy: -1016.282904 where: bonds (distance) C4'-P energy: -196.501 bonds (distance) P-C4' energy: -172.980 flat angles C4'-P-C4' energy: -217.722 flat angles P-C4'-P energy: -142.230 tors. eta vs tors. theta energy: -286.851 Dist. restrs. and SS energy: 5.408 (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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2990.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.073510 (E_RNA) where: Base-Base interactions energy: -2027.560 where: short stacking energy: -828.825 Base-Backbone interact. energy: -4.142 local terms energy: -963.370830 where: bonds (distance) C4'-P energy: -180.354 bonds (distance) P-C4' energy: -183.714 flat angles C4'-P-C4' energy: -209.799 flat angles P-C4'-P energy: -119.862 tors. eta vs tors. theta energy: -269.642 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2896.077260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.077260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.409774 (E_RNA) where: Base-Base interactions energy: -1989.456 where: short stacking energy: -845.485 Base-Backbone interact. energy: -1.687 local terms energy: -922.266412 where: bonds (distance) C4'-P energy: -155.631 bonds (distance) P-C4' energy: -173.899 flat angles C4'-P-C4' energy: -198.176 flat angles P-C4'-P energy: -137.168 tors. eta vs tors. theta energy: -257.393 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2623.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.039336 (E_RNA) where: Base-Base interactions energy: -1771.215 where: short stacking energy: -711.325 Base-Backbone interact. energy: 2.164 local terms energy: -868.988531 where: bonds (distance) C4'-P energy: -167.002 bonds (distance) P-C4' energy: -169.651 flat angles C4'-P-C4' energy: -190.763 flat angles P-C4'-P energy: -123.617 tors. eta vs tors. theta energy: -217.955 Dist. restrs. and SS energy: 14.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2688.110175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.073964 (E_RNA) where: Base-Base interactions energy: -1848.721 where: short stacking energy: -736.903 Base-Backbone interact. energy: 0.617 local terms energy: -848.970862 where: bonds (distance) C4'-P energy: -157.351 bonds (distance) P-C4' energy: -148.602 flat angles C4'-P-C4' energy: -186.556 flat angles P-C4'-P energy: -122.286 tors. eta vs tors. theta energy: -234.176 Dist. restrs. and SS energy: 8.964 (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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2482.309785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.309785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.104516 (E_RNA) where: Base-Base interactions energy: -1697.347 where: short stacking energy: -705.632 Base-Backbone interact. energy: 0.263 local terms energy: -815.020675 where: bonds (distance) C4'-P energy: -165.607 bonds (distance) P-C4' energy: -157.638 flat angles C4'-P-C4' energy: -173.266 flat angles P-C4'-P energy: -104.276 tors. eta vs tors. theta energy: -214.234 Dist. restrs. and SS energy: 29.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2274.085824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.085824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.941087 (E_RNA) where: Base-Base interactions energy: -1543.959 where: short stacking energy: -609.954 Base-Backbone interact. energy: -2.396 local terms energy: -747.586207 where: bonds (distance) C4'-P energy: -144.559 bonds (distance) P-C4' energy: -158.632 flat angles C4'-P-C4' energy: -168.025 flat angles P-C4'-P energy: -101.734 tors. eta vs tors. theta energy: -174.636 Dist. restrs. and SS energy: 19.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2157.621195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.621195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.013960 (E_RNA) where: Base-Base interactions energy: -1452.457 where: short stacking energy: -618.967 Base-Backbone interact. energy: 0.795 local terms energy: -722.351886 where: bonds (distance) C4'-P energy: -124.343 bonds (distance) P-C4' energy: -152.902 flat angles C4'-P-C4' energy: -169.462 flat angles P-C4'-P energy: -102.095 tors. eta vs tors. theta energy: -173.550 Dist. restrs. and SS energy: 16.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2087.822891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.822891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.471877 (E_RNA) where: Base-Base interactions energy: -1450.846 where: short stacking energy: -566.722 Base-Backbone interact. energy: -3.707 local terms energy: -657.919616 where: bonds (distance) C4'-P energy: -138.117 bonds (distance) P-C4' energy: -126.912 flat angles C4'-P-C4' energy: -147.797 flat angles P-C4'-P energy: -86.652 tors. eta vs tors. theta energy: -158.442 Dist. restrs. and SS energy: 24.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1911.456910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.986073 (E_RNA) where: Base-Base interactions energy: -1314.689 where: short stacking energy: -527.877 Base-Backbone interact. energy: -2.069 local terms energy: -618.227552 where: bonds (distance) C4'-P energy: -143.979 bonds (distance) P-C4' energy: -138.835 flat angles C4'-P-C4' energy: -122.476 flat angles P-C4'-P energy: -81.436 tors. eta vs tors. theta energy: -131.501 Dist. restrs. and SS energy: 23.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -3162.698025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.698025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.820963 (E_RNA) where: Base-Base interactions energy: -2171.850 where: short stacking energy: -869.046 Base-Backbone interact. energy: -5.858 local terms energy: -992.112295 where: bonds (distance) C4'-P energy: -184.783 bonds (distance) P-C4' energy: -185.073 flat angles C4'-P-C4' energy: -213.173 flat angles P-C4'-P energy: -131.132 tors. eta vs tors. theta energy: -277.951 Dist. restrs. and SS energy: 7.123 (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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2969.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.256338 (E_RNA) where: Base-Base interactions energy: -2020.230 where: short stacking energy: -830.120 Base-Backbone interact. energy: -3.081 local terms energy: -949.945827 where: bonds (distance) C4'-P energy: -172.968 bonds (distance) P-C4' energy: -177.202 flat angles C4'-P-C4' energy: -205.949 flat angles P-C4'-P energy: -133.821 tors. eta vs tors. theta energy: -260.007 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2875.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.385361 (E_RNA) where: Base-Base interactions energy: -1996.400 where: short stacking energy: -809.387 Base-Backbone interact. energy: 0.095 local terms energy: -893.080421 where: bonds (distance) C4'-P energy: -151.590 bonds (distance) P-C4' energy: -157.086 flat angles C4'-P-C4' energy: -199.436 flat angles P-C4'-P energy: -125.458 tors. eta vs tors. theta energy: -259.511 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2731.802713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.802713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.475773 (E_RNA) where: Base-Base interactions energy: -1856.441 where: short stacking energy: -743.617 Base-Backbone interact. energy: -1.107 local terms energy: -882.927094 where: bonds (distance) C4'-P energy: -179.571 bonds (distance) P-C4' energy: -149.523 flat angles C4'-P-C4' energy: -194.013 flat angles P-C4'-P energy: -136.577 tors. eta vs tors. theta energy: -223.243 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2631.455910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.455910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.512057 (E_RNA) where: Base-Base interactions energy: -1800.030 where: short stacking energy: -709.154 Base-Backbone interact. energy: 0.098 local terms energy: -842.579763 where: bonds (distance) C4'-P energy: -172.877 bonds (distance) P-C4' energy: -159.605 flat angles C4'-P-C4' energy: -174.157 flat angles P-C4'-P energy: -112.399 tors. eta vs tors. theta energy: -223.542 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2531.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.282580 (E_RNA) where: Base-Base interactions energy: -1745.286 where: short stacking energy: -712.074 Base-Backbone interact. energy: -3.041 local terms energy: -800.955951 where: bonds (distance) C4'-P energy: -147.153 bonds (distance) P-C4' energy: -152.580 flat angles C4'-P-C4' energy: -189.450 flat angles P-C4'-P energy: -104.541 tors. eta vs tors. theta energy: -207.231 Dist. restrs. and SS energy: 17.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2280.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.636712 (E_RNA) where: Base-Base interactions energy: -1573.329 where: short stacking energy: -637.214 Base-Backbone interact. energy: -0.466 local terms energy: -715.841410 where: bonds (distance) C4'-P energy: -146.162 bonds (distance) P-C4' energy: -137.123 flat angles C4'-P-C4' energy: -146.563 flat angles P-C4'-P energy: -97.205 tors. eta vs tors. theta energy: -188.789 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2153.199541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.199541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.457225 (E_RNA) where: Base-Base interactions energy: -1417.691 where: short stacking energy: -597.880 Base-Backbone interact. energy: 0.451 local terms energy: -760.217682 where: bonds (distance) C4'-P energy: -160.385 bonds (distance) P-C4' energy: -146.481 flat angles C4'-P-C4' energy: -179.738 flat angles P-C4'-P energy: -102.489 tors. eta vs tors. theta energy: -171.125 Dist. restrs. and SS energy: 24.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2115.957387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.957387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.138657 (E_RNA) where: Base-Base interactions energy: -1454.965 where: short stacking energy: -566.176 Base-Backbone interact. energy: -1.029 local terms energy: -693.145158 where: bonds (distance) C4'-P energy: -147.554 bonds (distance) P-C4' energy: -158.257 flat angles C4'-P-C4' energy: -143.756 flat angles P-C4'-P energy: -70.009 tors. eta vs tors. theta energy: -173.570 Dist. restrs. and SS energy: 33.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1860.475212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.475212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.590914 (E_RNA) where: Base-Base interactions energy: -1265.370 where: short stacking energy: -533.184 Base-Backbone interact. energy: 2.302 local terms energy: -642.523506 where: bonds (distance) C4'-P energy: -141.667 bonds (distance) P-C4' energy: -126.048 flat angles C4'-P-C4' energy: -161.802 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -124.979 Dist. restrs. and SS energy: 45.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -3123.273332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.273332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.206235 (E_RNA) where: Base-Base interactions energy: -2131.632 where: short stacking energy: -880.017 Base-Backbone interact. energy: -3.312 local terms energy: -994.262647 where: bonds (distance) C4'-P energy: -178.648 bonds (distance) P-C4' energy: -181.779 flat angles C4'-P-C4' energy: -207.116 flat angles P-C4'-P energy: -146.581 tors. eta vs tors. theta energy: -280.138 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2972.058828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.058828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.227937 (E_RNA) where: Base-Base interactions energy: -2006.992 where: short stacking energy: -838.350 Base-Backbone interact. energy: -1.892 local terms energy: -966.344562 where: bonds (distance) C4'-P energy: -179.006 bonds (distance) P-C4' energy: -175.624 flat angles C4'-P-C4' energy: -206.421 flat angles P-C4'-P energy: -127.031 tors. eta vs tors. theta energy: -278.262 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2892.979630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.979630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.003586 (E_RNA) where: Base-Base interactions energy: -2001.099 where: short stacking energy: -814.238 Base-Backbone interact. energy: -2.201 local terms energy: -904.702872 where: bonds (distance) C4'-P energy: -161.791 bonds (distance) P-C4' energy: -181.386 flat angles C4'-P-C4' energy: -184.646 flat angles P-C4'-P energy: -119.208 tors. eta vs tors. theta energy: -257.672 Dist. restrs. and SS energy: 15.024 (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: 51 Temperature: 1.050000 Total energy: -2686.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.620757 (E_RNA) where: Base-Base interactions energy: -1843.261 where: short stacking energy: -754.385 Base-Backbone interact. energy: -0.234 local terms energy: -851.125442 where: bonds (distance) C4'-P energy: -163.450 bonds (distance) P-C4' energy: -162.129 flat angles C4'-P-C4' energy: -181.607 flat angles P-C4'-P energy: -118.010 tors. eta vs tors. theta energy: -225.929 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2575.358411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.358411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.646701 (E_RNA) where: Base-Base interactions energy: -1798.312 where: short stacking energy: -723.903 Base-Backbone interact. energy: -2.238 local terms energy: -782.096441 where: bonds (distance) C4'-P energy: -151.444 bonds (distance) P-C4' energy: -147.977 flat angles C4'-P-C4' energy: -176.737 flat angles P-C4'-P energy: -102.194 tors. eta vs tors. theta energy: -203.745 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2545.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.401189 (E_RNA) where: Base-Base interactions energy: -1771.334 where: short stacking energy: -731.560 Base-Backbone interact. energy: 0.098 local terms energy: -792.165170 where: bonds (distance) C4'-P energy: -140.567 bonds (distance) P-C4' energy: -168.441 flat angles C4'-P-C4' energy: -179.674 flat angles P-C4'-P energy: -85.971 tors. eta vs tors. theta energy: -217.512 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2317.502748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.502748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.382514 (E_RNA) where: Base-Base interactions energy: -1566.452 where: short stacking energy: -630.020 Base-Backbone interact. energy: -2.843 local terms energy: -758.087898 where: bonds (distance) C4'-P energy: -152.905 bonds (distance) P-C4' energy: -149.556 flat angles C4'-P-C4' energy: -178.136 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -188.546 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2335.206245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.206245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.357248 (E_RNA) where: Base-Base interactions energy: -1601.605 where: short stacking energy: -673.100 Base-Backbone interact. energy: -2.869 local terms energy: -747.882717 where: bonds (distance) C4'-P energy: -149.118 bonds (distance) P-C4' energy: -132.842 flat angles C4'-P-C4' energy: -162.212 flat angles P-C4'-P energy: -101.751 tors. eta vs tors. theta energy: -201.961 Dist. restrs. and SS energy: 17.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2064.143187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.143187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.694438 (E_RNA) where: Base-Base interactions energy: -1387.149 where: short stacking energy: -595.446 Base-Backbone interact. energy: 0.609 local terms energy: -696.154679 where: bonds (distance) C4'-P energy: -138.471 bonds (distance) P-C4' energy: -150.871 flat angles C4'-P-C4' energy: -155.842 flat angles P-C4'-P energy: -83.260 tors. eta vs tors. theta energy: -167.712 Dist. restrs. and SS energy: 18.551 (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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1871.710589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.710589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.919171 (E_RNA) where: Base-Base interactions energy: -1281.600 where: short stacking energy: -508.847 Base-Backbone interact. energy: 0.523 local terms energy: -624.842895 where: bonds (distance) C4'-P energy: -136.034 bonds (distance) P-C4' energy: -163.362 flat angles C4'-P-C4' energy: -116.128 flat angles P-C4'-P energy: -78.893 tors. eta vs tors. theta energy: -130.426 Dist. restrs. and SS energy: 34.209 (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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -3148.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.136433 (E_RNA) where: Base-Base interactions energy: -2169.701 where: short stacking energy: -899.977 Base-Backbone interact. energy: -7.480 local terms energy: -974.955026 where: bonds (distance) C4'-P energy: -180.208 bonds (distance) P-C4' energy: -169.559 flat angles C4'-P-C4' energy: -209.691 flat angles P-C4'-P energy: -141.516 tors. eta vs tors. theta energy: -273.981 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -3038.290298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.290298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.331402 (E_RNA) where: Base-Base interactions energy: -2081.839 where: short stacking energy: -855.831 Base-Backbone interact. energy: -3.451 local terms energy: -956.041579 where: bonds (distance) C4'-P energy: -184.643 bonds (distance) P-C4' energy: -171.284 flat angles C4'-P-C4' energy: -203.920 flat angles P-C4'-P energy: -122.424 tors. eta vs tors. theta energy: -273.770 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2881.116827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.969356 (E_RNA) where: Base-Base interactions energy: -1944.833 where: short stacking energy: -814.227 Base-Backbone interact. energy: -0.022 local terms energy: -952.113911 where: bonds (distance) C4'-P energy: -159.719 bonds (distance) P-C4' energy: -184.976 flat angles C4'-P-C4' energy: -210.231 flat angles P-C4'-P energy: -135.954 tors. eta vs tors. theta energy: -261.234 Dist. restrs. and SS energy: 15.853 (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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2706.343883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.343883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.044726 (E_RNA) where: Base-Base interactions energy: -1815.483 where: short stacking energy: -771.399 Base-Backbone interact. energy: -1.759 local terms energy: -894.802519 where: bonds (distance) C4'-P energy: -177.172 bonds (distance) P-C4' energy: -181.101 flat angles C4'-P-C4' energy: -187.267 flat angles P-C4'-P energy: -125.793 tors. eta vs tors. theta energy: -223.470 Dist. restrs. and SS energy: 5.701 (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: 52 Temperature: 1.100000 Total energy: -2598.714293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.714293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.071006 (E_RNA) where: Base-Base interactions energy: -1772.048 where: short stacking energy: -743.756 Base-Backbone interact. energy: 0.891 local terms energy: -841.913481 where: bonds (distance) C4'-P energy: -166.089 bonds (distance) P-C4' energy: -168.549 flat angles C4'-P-C4' energy: -176.256 flat angles P-C4'-P energy: -103.277 tors. eta vs tors. theta energy: -227.742 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2566.593307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.593307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.541881 (E_RNA) where: Base-Base interactions energy: -1776.247 where: short stacking energy: -709.177 Base-Backbone interact. energy: -2.034 local terms energy: -808.261244 where: bonds (distance) C4'-P energy: -153.209 bonds (distance) P-C4' energy: -150.619 flat angles C4'-P-C4' energy: -174.544 flat angles P-C4'-P energy: -113.401 tors. eta vs tors. theta energy: -216.487 Dist. restrs. and SS energy: 19.949 (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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2353.395834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.395834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.365853 (E_RNA) where: Base-Base interactions energy: -1592.382 where: short stacking energy: -670.814 Base-Backbone interact. energy: -0.681 local terms energy: -779.302761 where: bonds (distance) C4'-P energy: -125.259 bonds (distance) P-C4' energy: -164.156 flat angles C4'-P-C4' energy: -193.760 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -192.406 Dist. restrs. and SS energy: 18.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2231.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.027193 (E_RNA) where: Base-Base interactions energy: -1506.519 where: short stacking energy: -601.640 Base-Backbone interact. energy: -3.290 local terms energy: -738.217445 where: bonds (distance) C4'-P energy: -139.342 bonds (distance) P-C4' energy: -146.429 flat angles C4'-P-C4' energy: -168.490 flat angles P-C4'-P energy: -110.302 tors. eta vs tors. theta energy: -173.655 Dist. restrs. and SS energy: 16.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2010.456196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.456196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.726908 (E_RNA) where: Base-Base interactions energy: -1387.276 where: short stacking energy: -578.102 Base-Backbone interact. energy: -3.272 local terms energy: -642.178338 where: bonds (distance) C4'-P energy: -130.774 bonds (distance) P-C4' energy: -120.089 flat angles C4'-P-C4' energy: -140.016 flat angles P-C4'-P energy: -88.362 tors. eta vs tors. theta energy: -162.937 Dist. restrs. and SS energy: 22.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1819.951344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.475927 (E_RNA) where: Base-Base interactions energy: -1253.199 where: short stacking energy: -504.619 Base-Backbone interact. energy: 12.384 local terms energy: -635.660227 where: bonds (distance) C4'-P energy: -132.807 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -163.596 flat angles P-C4'-P energy: -92.272 tors. eta vs tors. theta energy: -120.406 Dist. restrs. and SS energy: 56.525 (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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -3135.241668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.241668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.651138 (E_RNA) where: Base-Base interactions energy: -2164.877 where: short stacking energy: -891.743 Base-Backbone interact. energy: -1.609 local terms energy: -972.164742 where: bonds (distance) C4'-P energy: -170.856 bonds (distance) P-C4' energy: -183.911 flat angles C4'-P-C4' energy: -205.828 flat angles P-C4'-P energy: -133.075 tors. eta vs tors. theta energy: -278.494 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -3053.240353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.240353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.791880 (E_RNA) where: Base-Base interactions energy: -2110.056 where: short stacking energy: -860.142 Base-Backbone interact. energy: -3.386 local terms energy: -943.349699 where: bonds (distance) C4'-P energy: -177.307 bonds (distance) P-C4' energy: -164.400 flat angles C4'-P-C4' energy: -207.871 flat angles P-C4'-P energy: -126.383 tors. eta vs tors. theta energy: -267.389 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2876.898810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.898810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.714216 (E_RNA) where: Base-Base interactions energy: -1961.917 where: short stacking energy: -810.793 Base-Backbone interact. energy: 5.924 local terms energy: -933.720621 where: bonds (distance) C4'-P energy: -178.906 bonds (distance) P-C4' energy: -181.098 flat angles C4'-P-C4' energy: -189.189 flat angles P-C4'-P energy: -124.035 tors. eta vs tors. theta energy: -260.492 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2679.644013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.644013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.702592 (E_RNA) where: Base-Base interactions energy: -1803.565 where: short stacking energy: -756.479 Base-Backbone interact. energy: -1.615 local terms energy: -879.522513 where: bonds (distance) C4'-P energy: -166.048 bonds (distance) P-C4' energy: -155.947 flat angles C4'-P-C4' energy: -198.078 flat angles P-C4'-P energy: -121.663 tors. eta vs tors. theta energy: -237.786 Dist. restrs. and SS energy: 5.059 (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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2541.854064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.854064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.732399 (E_RNA) where: Base-Base interactions energy: -1726.316 where: short stacking energy: -682.283 Base-Backbone interact. energy: 0.086 local terms energy: -820.502263 where: bonds (distance) C4'-P energy: -163.167 bonds (distance) P-C4' energy: -166.594 flat angles C4'-P-C4' energy: -184.649 flat angles P-C4'-P energy: -109.829 tors. eta vs tors. theta energy: -196.262 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2522.296398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.296398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.679633 (E_RNA) where: Base-Base interactions energy: -1736.003 where: short stacking energy: -712.615 Base-Backbone interact. energy: 1.188 local terms energy: -811.865141 where: bonds (distance) C4'-P energy: -152.264 bonds (distance) P-C4' energy: -152.722 flat angles C4'-P-C4' energy: -174.176 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -229.829 Dist. restrs. and SS energy: 24.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2339.396692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.396692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.862103 (E_RNA) where: Base-Base interactions energy: -1568.484 where: short stacking energy: -633.079 Base-Backbone interact. energy: 3.690 local terms energy: -799.067805 where: bonds (distance) C4'-P energy: -154.210 bonds (distance) P-C4' energy: -160.208 flat angles C4'-P-C4' energy: -173.671 flat angles P-C4'-P energy: -116.284 tors. eta vs tors. theta energy: -194.696 Dist. restrs. and SS energy: 24.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2196.854463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.854463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.009308 (E_RNA) where: Base-Base interactions energy: -1516.906 where: short stacking energy: -617.524 Base-Backbone interact. energy: -3.042 local terms energy: -692.061107 where: bonds (distance) C4'-P energy: -123.633 bonds (distance) P-C4' energy: -142.329 flat angles C4'-P-C4' energy: -155.162 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -179.068 Dist. restrs. and SS energy: 15.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1998.515019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.515019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.276903 (E_RNA) where: Base-Base interactions energy: -1395.243 where: short stacking energy: -550.068 Base-Backbone interact. energy: -0.278 local terms energy: -634.755979 where: bonds (distance) C4'-P energy: -137.062 bonds (distance) P-C4' energy: -148.538 flat angles C4'-P-C4' energy: -140.384 flat angles P-C4'-P energy: -72.098 tors. eta vs tors. theta energy: -136.674 Dist. restrs. and SS energy: 31.762 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1906.629060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.629060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.816809 (E_RNA) where: Base-Base interactions energy: -1338.478 where: short stacking energy: -504.970 Base-Backbone interact. energy: 6.376 local terms energy: -606.715274 where: bonds (distance) C4'-P energy: -106.624 bonds (distance) P-C4' energy: -131.245 flat angles C4'-P-C4' energy: -145.208 flat angles P-C4'-P energy: -97.117 tors. eta vs tors. theta energy: -126.521 Dist. restrs. and SS energy: 32.188 (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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -3137.925284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.925284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.795955 (E_RNA) where: Base-Base interactions energy: -2154.471 where: short stacking energy: -872.604 Base-Backbone interact. energy: -0.576 local terms energy: -987.748346 where: bonds (distance) C4'-P energy: -181.443 bonds (distance) P-C4' energy: -165.998 flat angles C4'-P-C4' energy: -217.457 flat angles P-C4'-P energy: -132.786 tors. eta vs tors. theta energy: -290.066 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -3014.609297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.609297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.920105 (E_RNA) where: Base-Base interactions energy: -2075.922 where: short stacking energy: -864.249 Base-Backbone interact. energy: 1.136 local terms energy: -943.134963 where: bonds (distance) C4'-P energy: -157.891 bonds (distance) P-C4' energy: -177.819 flat angles C4'-P-C4' energy: -200.817 flat angles P-C4'-P energy: -133.782 tors. eta vs tors. theta energy: -272.826 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2905.463342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.463342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.780206 (E_RNA) where: Base-Base interactions energy: -1972.143 where: short stacking energy: -815.737 Base-Backbone interact. energy: -3.348 local terms energy: -942.289410 where: bonds (distance) C4'-P energy: -170.618 bonds (distance) P-C4' energy: -171.479 flat angles C4'-P-C4' energy: -201.313 flat angles P-C4'-P energy: -144.642 tors. eta vs tors. theta energy: -254.238 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2703.784017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.784017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.131769 (E_RNA) where: Base-Base interactions energy: -1833.241 where: short stacking energy: -758.006 Base-Backbone interact. energy: -1.776 local terms energy: -873.114581 where: bonds (distance) C4'-P energy: -158.482 bonds (distance) P-C4' energy: -162.220 flat angles C4'-P-C4' energy: -191.152 flat angles P-C4'-P energy: -117.076 tors. eta vs tors. theta energy: -244.184 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2596.919137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.919137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.254614 (E_RNA) where: Base-Base interactions energy: -1753.847 where: short stacking energy: -727.232 Base-Backbone interact. energy: -3.946 local terms energy: -865.462101 where: bonds (distance) C4'-P energy: -161.081 bonds (distance) P-C4' energy: -174.129 flat angles C4'-P-C4' energy: -183.917 flat angles P-C4'-P energy: -119.372 tors. eta vs tors. theta energy: -226.964 Dist. restrs. and SS energy: 26.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2445.760452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.967353 (E_RNA) where: Base-Base interactions energy: -1685.521 where: short stacking energy: -661.709 Base-Backbone interact. energy: -1.052 local terms energy: -771.394553 where: bonds (distance) C4'-P energy: -166.034 bonds (distance) P-C4' energy: -158.269 flat angles C4'-P-C4' energy: -156.870 flat angles P-C4'-P energy: -104.861 tors. eta vs tors. theta energy: -185.361 Dist. restrs. and SS energy: 12.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2379.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.448561 (E_RNA) where: Base-Base interactions energy: -1595.718 where: short stacking energy: -657.107 Base-Backbone interact. energy: 3.493 local terms energy: -797.223845 where: bonds (distance) C4'-P energy: -148.179 bonds (distance) P-C4' energy: -159.994 flat angles C4'-P-C4' energy: -171.326 flat angles P-C4'-P energy: -115.428 tors. eta vs tors. theta energy: -202.297 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2209.467744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.467744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.653833 (E_RNA) where: Base-Base interactions energy: -1483.330 where: short stacking energy: -614.443 Base-Backbone interact. energy: 0.118 local terms energy: -741.442165 where: bonds (distance) C4'-P energy: -141.210 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -171.212 flat angles P-C4'-P energy: -101.942 tors. eta vs tors. theta energy: -173.884 Dist. restrs. and SS energy: 15.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2006.134378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.134378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.412420 (E_RNA) where: Base-Base interactions energy: -1347.382 where: short stacking energy: -545.194 Base-Backbone interact. energy: -3.567 local terms energy: -695.463874 where: bonds (distance) C4'-P energy: -144.021 bonds (distance) P-C4' energy: -140.270 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -109.651 tors. eta vs tors. theta energy: -147.848 Dist. restrs. and SS energy: 40.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1866.726711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.726711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.264625 (E_RNA) where: Base-Base interactions energy: -1260.943 where: short stacking energy: -489.942 Base-Backbone interact. energy: 9.950 local terms energy: -649.272209 where: bonds (distance) C4'-P energy: -143.046 bonds (distance) P-C4' energy: -137.183 flat angles C4'-P-C4' energy: -148.973 flat angles P-C4'-P energy: -101.930 tors. eta vs tors. theta energy: -118.140 Dist. restrs. and SS energy: 33.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -3176.361731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.841978 (E_RNA) where: Base-Base interactions energy: -2182.509 where: short stacking energy: -887.082 Base-Backbone interact. energy: -0.093 local terms energy: -999.240647 where: bonds (distance) C4'-P energy: -191.376 bonds (distance) P-C4' energy: -191.329 flat angles C4'-P-C4' energy: -193.673 flat angles P-C4'-P energy: -140.642 tors. eta vs tors. theta energy: -282.220 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2956.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.173248 (E_RNA) where: Base-Base interactions energy: -2027.511 where: short stacking energy: -838.415 Base-Backbone interact. energy: -4.544 local terms energy: -929.118307 where: bonds (distance) C4'-P energy: -176.044 bonds (distance) P-C4' energy: -172.444 flat angles C4'-P-C4' energy: -198.808 flat angles P-C4'-P energy: -127.464 tors. eta vs tors. theta energy: -254.357 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2910.319406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.319406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.988714 (E_RNA) where: Base-Base interactions energy: -1990.842 where: short stacking energy: -847.355 Base-Backbone interact. energy: -3.490 local terms energy: -936.657046 where: bonds (distance) C4'-P energy: -173.511 bonds (distance) P-C4' energy: -167.932 flat angles C4'-P-C4' energy: -188.481 flat angles P-C4'-P energy: -128.000 tors. eta vs tors. theta energy: -278.733 Dist. restrs. and SS energy: 20.669 (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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2748.952365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.952365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.732568 (E_RNA) where: Base-Base interactions energy: -1879.068 where: short stacking energy: -781.307 Base-Backbone interact. energy: 3.149 local terms energy: -890.812914 where: bonds (distance) C4'-P energy: -160.731 bonds (distance) P-C4' energy: -171.505 flat angles C4'-P-C4' energy: -184.654 flat angles P-C4'-P energy: -136.917 tors. eta vs tors. theta energy: -237.007 Dist. restrs. and SS energy: 17.780 (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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2646.911235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.911235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.784614 (E_RNA) where: Base-Base interactions energy: -1835.016 where: short stacking energy: -759.271 Base-Backbone interact. energy: -2.628 local terms energy: -819.140594 where: bonds (distance) C4'-P energy: -156.350 bonds (distance) P-C4' energy: -156.380 flat angles C4'-P-C4' energy: -164.094 flat angles P-C4'-P energy: -110.712 tors. eta vs tors. theta energy: -231.604 Dist. restrs. and SS energy: 9.873 (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: 55 Temperature: 1.150000 Total energy: -2437.681300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.681300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.324366 (E_RNA) where: Base-Base interactions energy: -1635.201 where: short stacking energy: -692.473 Base-Backbone interact. energy: -1.777 local terms energy: -815.347224 where: bonds (distance) C4'-P energy: -144.533 bonds (distance) P-C4' energy: -179.820 flat angles C4'-P-C4' energy: -185.707 flat angles P-C4'-P energy: -106.785 tors. eta vs tors. theta energy: -198.501 Dist. restrs. and SS energy: 14.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2390.335655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.335655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.360749 (E_RNA) where: Base-Base interactions energy: -1634.733 where: short stacking energy: -631.652 Base-Backbone interact. energy: -2.039 local terms energy: -766.587846 where: bonds (distance) C4'-P energy: -145.640 bonds (distance) P-C4' energy: -162.117 flat angles C4'-P-C4' energy: -170.581 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -190.976 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2242.202938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.202938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.796589 (E_RNA) where: Base-Base interactions energy: -1531.288 where: short stacking energy: -610.543 Base-Backbone interact. energy: 2.883 local terms energy: -722.392129 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -162.610 flat angles C4'-P-C4' energy: -161.112 flat angles P-C4'-P energy: -98.906 tors. eta vs tors. theta energy: -176.840 Dist. restrs. and SS energy: 8.594 (S_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: 55 Temperature: 1.300000 Total energy: -2124.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.870902 (E_RNA) where: Base-Base interactions energy: -1440.539 where: short stacking energy: -572.034 Base-Backbone interact. energy: -2.935 local terms energy: -699.396390 where: bonds (distance) C4'-P energy: -135.697 bonds (distance) P-C4' energy: -152.372 flat angles C4'-P-C4' energy: -157.478 flat angles P-C4'-P energy: -89.339 tors. eta vs tors. theta energy: -164.511 Dist. restrs. and SS energy: 18.026 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1831.110354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.110354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.512947 (E_RNA) where: Base-Base interactions energy: -1235.372 where: short stacking energy: -486.405 Base-Backbone interact. energy: 3.845 local terms energy: -636.985341 where: bonds (distance) C4'-P energy: -143.801 bonds (distance) P-C4' energy: -167.503 flat angles C4'-P-C4' energy: -132.236 flat angles P-C4'-P energy: -88.647 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: 37.403 (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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -3196.143519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.143519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.106862 (E_RNA) where: Base-Base interactions energy: -2190.600 where: short stacking energy: -901.354 Base-Backbone interact. energy: -4.341 local terms energy: -1006.166247 where: bonds (distance) C4'-P energy: -173.380 bonds (distance) P-C4' energy: -185.035 flat angles C4'-P-C4' energy: -218.224 flat angles P-C4'-P energy: -145.397 tors. eta vs tors. theta energy: -284.130 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -3006.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.819385 (E_RNA) where: Base-Base interactions energy: -2065.930 where: short stacking energy: -852.208 Base-Backbone interact. energy: -1.144 local terms energy: -943.745672 where: bonds (distance) C4'-P energy: -193.118 bonds (distance) P-C4' energy: -165.465 flat angles C4'-P-C4' energy: -203.570 flat angles P-C4'-P energy: -128.325 tors. eta vs tors. theta energy: -253.268 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2913.971035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.971035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.681677 (E_RNA) where: Base-Base interactions energy: -1995.932 where: short stacking energy: -847.222 Base-Backbone interact. energy: -3.717 local terms energy: -926.033552 where: bonds (distance) C4'-P energy: -162.671 bonds (distance) P-C4' energy: -186.558 flat angles C4'-P-C4' energy: -181.637 flat angles P-C4'-P energy: -130.721 tors. eta vs tors. theta energy: -264.447 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2751.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.369162 (E_RNA) where: Base-Base interactions energy: -1879.940 where: short stacking energy: -757.811 Base-Backbone interact. energy: -2.492 local terms energy: -882.936936 where: bonds (distance) C4'-P energy: -164.375 bonds (distance) P-C4' energy: -184.710 flat angles C4'-P-C4' energy: -177.731 flat angles P-C4'-P energy: -112.166 tors. eta vs tors. theta energy: -243.956 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2661.830341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.830341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.368172 (E_RNA) where: Base-Base interactions energy: -1803.291 where: short stacking energy: -712.224 Base-Backbone interact. energy: -2.791 local terms energy: -864.286108 where: bonds (distance) C4'-P energy: -152.487 bonds (distance) P-C4' energy: -178.601 flat angles C4'-P-C4' energy: -177.185 flat angles P-C4'-P energy: -121.502 tors. eta vs tors. theta energy: -234.511 Dist. restrs. and SS energy: 8.538 (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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2410.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.576311 (E_RNA) where: Base-Base interactions energy: -1609.246 where: short stacking energy: -663.151 Base-Backbone interact. energy: 0.111 local terms energy: -815.441485 where: bonds (distance) C4'-P energy: -153.454 bonds (distance) P-C4' energy: -178.703 flat angles C4'-P-C4' energy: -177.781 flat angles P-C4'-P energy: -107.606 tors. eta vs tors. theta energy: -197.897 Dist. restrs. and SS energy: 13.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2352.799649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.799649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.288624 (E_RNA) where: Base-Base interactions energy: -1606.358 where: short stacking energy: -676.836 Base-Backbone interact. energy: -3.508 local terms energy: -757.422594 where: bonds (distance) C4'-P energy: -150.977 bonds (distance) P-C4' energy: -141.209 flat angles C4'-P-C4' energy: -169.208 flat angles P-C4'-P energy: -88.781 tors. eta vs tors. theta energy: -207.247 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2229.622400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.622400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.921718 (E_RNA) where: Base-Base interactions energy: -1509.157 where: short stacking energy: -637.530 Base-Backbone interact. energy: -0.975 local terms energy: -730.788947 where: bonds (distance) C4'-P energy: -126.706 bonds (distance) P-C4' energy: -169.093 flat angles C4'-P-C4' energy: -158.529 flat angles P-C4'-P energy: -90.003 tors. eta vs tors. theta energy: -186.458 Dist. restrs. and SS energy: 11.299 (S_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: 56 Temperature: 1.300000 Total energy: -2118.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.728139 (E_RNA) where: Base-Base interactions energy: -1427.614 where: short stacking energy: -577.545 Base-Backbone interact. energy: 2.380 local terms energy: -713.493756 where: bonds (distance) C4'-P energy: -151.482 bonds (distance) P-C4' energy: -130.712 flat angles C4'-P-C4' energy: -170.467 flat angles P-C4'-P energy: -96.873 tors. eta vs tors. theta energy: -163.960 Dist. restrs. and SS energy: 19.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1935.133026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.133026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.191297 (E_RNA) where: Base-Base interactions energy: -1297.564 where: short stacking energy: -520.849 Base-Backbone interact. energy: -0.820 local terms energy: -667.807371 where: bonds (distance) C4'-P energy: -139.800 bonds (distance) P-C4' energy: -164.238 flat angles C4'-P-C4' energy: -157.306 flat angles P-C4'-P energy: -79.885 tors. eta vs tors. theta energy: -126.578 Dist. restrs. and SS energy: 31.058 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -3153.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.634596 (E_RNA) where: Base-Base interactions energy: -2165.420 where: short stacking energy: -902.277 Base-Backbone interact. energy: 0.329 local terms energy: -997.543557 where: bonds (distance) C4'-P energy: -179.701 bonds (distance) P-C4' energy: -182.685 flat angles C4'-P-C4' energy: -212.570 flat angles P-C4'-P energy: -140.814 tors. eta vs tors. theta energy: -281.775 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -3005.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.296537 (E_RNA) where: Base-Base interactions energy: -2052.870 where: short stacking energy: -872.600 Base-Backbone interact. energy: -1.549 local terms energy: -953.877255 where: bonds (distance) C4'-P energy: -185.007 bonds (distance) P-C4' energy: -170.602 flat angles C4'-P-C4' energy: -196.747 flat angles P-C4'-P energy: -134.498 tors. eta vs tors. theta energy: -267.023 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2898.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.996889 (E_RNA) where: Base-Base interactions energy: -1983.389 where: short stacking energy: -836.089 Base-Backbone interact. energy: 3.003 local terms energy: -925.610426 where: bonds (distance) C4'-P energy: -156.895 bonds (distance) P-C4' energy: -177.363 flat angles C4'-P-C4' energy: -202.465 flat angles P-C4'-P energy: -126.152 tors. eta vs tors. theta energy: -262.735 Dist. restrs. and SS energy: 7.035 (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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2770.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.462425 (E_RNA) where: Base-Base interactions energy: -1894.496 where: short stacking energy: -791.239 Base-Backbone interact. energy: 4.880 local terms energy: -893.846687 where: bonds (distance) C4'-P energy: -158.143 bonds (distance) P-C4' energy: -160.912 flat angles C4'-P-C4' energy: -192.770 flat angles P-C4'-P energy: -121.471 tors. eta vs tors. theta energy: -260.550 Dist. restrs. and SS energy: 13.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2738.414944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.414944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.431252 (E_RNA) where: Base-Base interactions energy: -1863.837 where: short stacking energy: -765.455 Base-Backbone interact. energy: -1.528 local terms energy: -880.065951 where: bonds (distance) C4'-P energy: -141.479 bonds (distance) P-C4' energy: -181.688 flat angles C4'-P-C4' energy: -180.574 flat angles P-C4'-P energy: -135.472 tors. eta vs tors. theta energy: -240.853 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2360.951204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.951204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.968237 (E_RNA) where: Base-Base interactions energy: -1598.490 where: short stacking energy: -674.655 Base-Backbone interact. energy: -1.463 local terms energy: -780.015345 where: bonds (distance) C4'-P energy: -142.818 bonds (distance) P-C4' energy: -150.993 flat angles C4'-P-C4' energy: -170.050 flat angles P-C4'-P energy: -105.343 tors. eta vs tors. theta energy: -210.812 Dist. restrs. and SS energy: 19.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2407.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.932229 (E_RNA) where: Base-Base interactions energy: -1617.771 where: short stacking energy: -658.647 Base-Backbone interact. energy: -0.957 local terms energy: -801.203822 where: bonds (distance) C4'-P energy: -159.497 bonds (distance) P-C4' energy: -155.992 flat angles C4'-P-C4' energy: -181.502 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -203.654 Dist. restrs. and SS energy: 12.321 (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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2272.689549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.689549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.597034 (E_RNA) where: Base-Base interactions energy: -1535.212 where: short stacking energy: -592.774 Base-Backbone interact. energy: 1.355 local terms energy: -755.739647 where: bonds (distance) C4'-P energy: -156.127 bonds (distance) P-C4' energy: -153.885 flat angles C4'-P-C4' energy: -176.546 flat angles P-C4'-P energy: -101.719 tors. eta vs tors. theta energy: -167.463 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2040.986062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.156123 (E_RNA) where: Base-Base interactions energy: -1377.887 where: short stacking energy: -543.027 Base-Backbone interact. energy: -0.965 local terms energy: -687.304118 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -147.248 flat angles C4'-P-C4' energy: -158.135 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -142.677 Dist. restrs. and SS energy: 25.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1882.088864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.088864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.900137 (E_RNA) where: Base-Base interactions energy: -1289.095 where: short stacking energy: -541.257 Base-Backbone interact. energy: 7.594 local terms energy: -638.399998 where: bonds (distance) C4'-P energy: -156.937 bonds (distance) P-C4' energy: -132.650 flat angles C4'-P-C4' energy: -145.948 flat angles P-C4'-P energy: -73.162 tors. eta vs tors. theta energy: -129.702 Dist. restrs. and SS energy: 37.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -3205.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.138170 (E_RNA) where: Base-Base interactions energy: -2222.749 where: short stacking energy: -910.106 Base-Backbone interact. energy: -2.525 local terms energy: -986.864087 where: bonds (distance) C4'-P energy: -184.324 bonds (distance) P-C4' energy: -185.655 flat angles C4'-P-C4' energy: -214.985 flat angles P-C4'-P energy: -118.656 tors. eta vs tors. theta energy: -283.244 Dist. restrs. and SS energy: 6.260 (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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2990.492347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.492347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.286169 (E_RNA) where: Base-Base interactions energy: -2007.103 where: short stacking energy: -858.923 Base-Backbone interact. energy: -1.368 local terms energy: -984.816066 where: bonds (distance) C4'-P energy: -184.448 bonds (distance) P-C4' energy: -184.492 flat angles C4'-P-C4' energy: -200.531 flat angles P-C4'-P energy: -143.822 tors. eta vs tors. theta energy: -271.524 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2880.352912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.352912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.638547 (E_RNA) where: Base-Base interactions energy: -1947.274 where: short stacking energy: -793.045 Base-Backbone interact. energy: -6.054 local terms energy: -931.310041 where: bonds (distance) C4'-P energy: -181.896 bonds (distance) P-C4' energy: -179.338 flat angles C4'-P-C4' energy: -196.838 flat angles P-C4'-P energy: -121.643 tors. eta vs tors. theta energy: -251.596 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2784.756754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.756754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.149721 (E_RNA) where: Base-Base interactions energy: -1906.080 where: short stacking energy: -811.273 Base-Backbone interact. energy: -2.185 local terms energy: -885.885072 where: bonds (distance) C4'-P energy: -160.583 bonds (distance) P-C4' energy: -166.161 flat angles C4'-P-C4' energy: -182.431 flat angles P-C4'-P energy: -131.320 tors. eta vs tors. theta energy: -245.390 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2729.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.136920 (E_RNA) where: Base-Base interactions energy: -1842.896 where: short stacking energy: -767.867 Base-Backbone interact. energy: -0.756 local terms energy: -890.485275 where: bonds (distance) C4'-P energy: -160.913 bonds (distance) P-C4' energy: -167.246 flat angles C4'-P-C4' energy: -173.435 flat angles P-C4'-P energy: -133.940 tors. eta vs tors. theta energy: -254.952 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2385.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.951777 (E_RNA) where: Base-Base interactions energy: -1600.539 where: short stacking energy: -675.469 Base-Backbone interact. energy: -1.849 local terms energy: -793.563781 where: bonds (distance) C4'-P energy: -159.877 bonds (distance) P-C4' energy: -157.757 flat angles C4'-P-C4' energy: -165.383 flat angles P-C4'-P energy: -105.808 tors. eta vs tors. theta energy: -204.738 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2406.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.234525 (E_RNA) where: Base-Base interactions energy: -1606.558 where: short stacking energy: -679.685 Base-Backbone interact. energy: -0.702 local terms energy: -812.974547 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -171.962 flat angles C4'-P-C4' energy: -176.271 flat angles P-C4'-P energy: -117.878 tors. eta vs tors. theta energy: -211.630 Dist. restrs. and SS energy: 14.044 (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: 58 Temperature: 1.250000 Total energy: -2271.053084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.053084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.004560 (E_RNA) where: Base-Base interactions energy: -1538.203 where: short stacking energy: -630.433 Base-Backbone interact. energy: 2.179 local terms energy: -751.980914 where: bonds (distance) C4'-P energy: -129.608 bonds (distance) P-C4' energy: -160.962 flat angles C4'-P-C4' energy: -167.913 flat angles P-C4'-P energy: -107.966 tors. eta vs tors. theta energy: -185.531 Dist. restrs. and SS energy: 16.951 (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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2101.211065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.211065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.397558 (E_RNA) where: Base-Base interactions energy: -1439.332 where: short stacking energy: -600.507 Base-Backbone interact. energy: -0.837 local terms energy: -688.228302 where: bonds (distance) C4'-P energy: -123.432 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -169.764 Dist. restrs. and SS energy: 27.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1918.014697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.014697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.776719 (E_RNA) where: Base-Base interactions energy: -1304.706 where: short stacking energy: -528.475 Base-Backbone interact. energy: 5.731 local terms energy: -645.801779 where: bonds (distance) C4'-P energy: -136.926 bonds (distance) P-C4' energy: -137.470 flat angles C4'-P-C4' energy: -141.336 flat angles P-C4'-P energy: -93.027 tors. eta vs tors. theta energy: -137.043 Dist. restrs. and SS energy: 26.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -3176.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.707847 (E_RNA) where: Base-Base interactions energy: -2202.260 where: short stacking energy: -908.829 Base-Backbone interact. energy: -2.850 local terms energy: -978.598157 where: bonds (distance) C4'-P energy: -183.296 bonds (distance) P-C4' energy: -172.035 flat angles C4'-P-C4' energy: -191.337 flat angles P-C4'-P energy: -148.390 tors. eta vs tors. theta energy: -283.539 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2997.455743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.455743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.762274 (E_RNA) where: Base-Base interactions energy: -2014.533 where: short stacking energy: -856.265 Base-Backbone interact. energy: -0.970 local terms energy: -986.258949 where: bonds (distance) C4'-P energy: -179.348 bonds (distance) P-C4' energy: -193.769 flat angles C4'-P-C4' energy: -199.324 flat angles P-C4'-P energy: -137.002 tors. eta vs tors. theta energy: -276.817 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2885.094979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.094979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.337540 (E_RNA) where: Base-Base interactions energy: -1964.729 where: short stacking energy: -822.369 Base-Backbone interact. energy: -0.570 local terms energy: -935.038437 where: bonds (distance) C4'-P energy: -166.428 bonds (distance) P-C4' energy: -161.099 flat angles C4'-P-C4' energy: -193.676 flat angles P-C4'-P energy: -141.341 tors. eta vs tors. theta energy: -272.495 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2754.128838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.128838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.482328 (E_RNA) where: Base-Base interactions energy: -1875.074 where: short stacking energy: -772.338 Base-Backbone interact. energy: -1.844 local terms energy: -888.564679 where: bonds (distance) C4'-P energy: -151.144 bonds (distance) P-C4' energy: -183.297 flat angles C4'-P-C4' energy: -195.278 flat angles P-C4'-P energy: -131.475 tors. eta vs tors. theta energy: -227.370 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2675.929771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.929771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.982824 (E_RNA) where: Base-Base interactions energy: -1846.354 where: short stacking energy: -740.808 Base-Backbone interact. energy: 2.705 local terms energy: -835.333864 where: bonds (distance) C4'-P energy: -159.770 bonds (distance) P-C4' energy: -155.539 flat angles C4'-P-C4' energy: -176.307 flat angles P-C4'-P energy: -109.437 tors. eta vs tors. theta energy: -234.281 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2478.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.311074 (E_RNA) where: Base-Base interactions energy: -1661.907 where: short stacking energy: -678.031 Base-Backbone interact. energy: 2.233 local terms energy: -826.636479 where: bonds (distance) C4'-P energy: -143.242 bonds (distance) P-C4' energy: -166.258 flat angles C4'-P-C4' energy: -169.578 flat angles P-C4'-P energy: -132.875 tors. eta vs tors. theta energy: -214.684 Dist. restrs. and SS energy: 8.290 (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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2292.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.448555 (E_RNA) where: Base-Base interactions energy: -1538.527 where: short stacking energy: -624.586 Base-Backbone interact. energy: 4.115 local terms energy: -779.036416 where: bonds (distance) C4'-P energy: -143.523 bonds (distance) P-C4' energy: -157.919 flat angles C4'-P-C4' energy: -160.979 flat angles P-C4'-P energy: -118.165 tors. eta vs tors. theta energy: -198.450 Dist. restrs. and SS energy: 20.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2300.978388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.978388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.492396 (E_RNA) where: Base-Base interactions energy: -1559.941 where: short stacking energy: -624.718 Base-Backbone interact. energy: 1.419 local terms energy: -754.970181 where: bonds (distance) C4'-P energy: -154.081 bonds (distance) P-C4' energy: -163.634 flat angles C4'-P-C4' energy: -154.909 flat angles P-C4'-P energy: -91.886 tors. eta vs tors. theta energy: -190.461 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1979.747636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.747636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.052740 (E_RNA) where: Base-Base interactions energy: -1353.808 where: short stacking energy: -524.742 Base-Backbone interact. energy: 2.147 local terms energy: -652.391570 where: bonds (distance) C4'-P energy: -157.254 bonds (distance) P-C4' energy: -121.085 flat angles C4'-P-C4' energy: -135.482 flat angles P-C4'-P energy: -93.707 tors. eta vs tors. theta energy: -144.863 Dist. restrs. and SS energy: 24.305 (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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1912.110966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.110966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.619599 (E_RNA) where: Base-Base interactions energy: -1316.854 where: short stacking energy: -515.286 Base-Backbone interact. energy: 7.066 local terms energy: -631.831619 where: bonds (distance) C4'-P energy: -148.849 bonds (distance) P-C4' energy: -126.200 flat angles C4'-P-C4' energy: -135.049 flat angles P-C4'-P energy: -88.256 tors. eta vs tors. theta energy: -133.477 Dist. restrs. and SS energy: 29.509 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -3152.447142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.447142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.182857 (E_RNA) where: Base-Base interactions energy: -2173.565 where: short stacking energy: -904.482 Base-Backbone interact. energy: 3.848 local terms energy: -988.466677 where: bonds (distance) C4'-P energy: -183.604 bonds (distance) P-C4' energy: -195.448 flat angles C4'-P-C4' energy: -190.712 flat angles P-C4'-P energy: -127.970 tors. eta vs tors. theta energy: -290.733 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2976.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.600036 (E_RNA) where: Base-Base interactions energy: -2057.751 where: short stacking energy: -865.853 Base-Backbone interact. energy: -3.808 local terms energy: -917.041703 where: bonds (distance) C4'-P energy: -154.467 bonds (distance) P-C4' energy: -164.265 flat angles C4'-P-C4' energy: -197.111 flat angles P-C4'-P energy: -132.968 tors. eta vs tors. theta energy: -268.231 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2913.583644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.583644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.089623 (E_RNA) where: Base-Base interactions energy: -1951.794 where: short stacking energy: -858.146 Base-Backbone interact. energy: -2.219 local terms energy: -971.076084 where: bonds (distance) C4'-P energy: -174.566 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -207.465 flat angles P-C4'-P energy: -149.387 tors. eta vs tors. theta energy: -273.978 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2729.192087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.192087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.931183 (E_RNA) where: Base-Base interactions energy: -1865.303 where: short stacking energy: -751.103 Base-Backbone interact. energy: -0.589 local terms energy: -881.039285 where: bonds (distance) C4'-P energy: -158.953 bonds (distance) P-C4' energy: -177.664 flat angles C4'-P-C4' energy: -185.633 flat angles P-C4'-P energy: -118.332 tors. eta vs tors. theta energy: -240.458 Dist. restrs. and SS energy: 17.739 (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: 60 Temperature: 1.100000 Total energy: -2667.586600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.586600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.681173 (E_RNA) where: Base-Base interactions energy: -1823.968 where: short stacking energy: -769.558 Base-Backbone interact. energy: 0.910 local terms energy: -850.622981 where: bonds (distance) C4'-P energy: -161.939 bonds (distance) P-C4' energy: -150.712 flat angles C4'-P-C4' energy: -187.081 flat angles P-C4'-P energy: -120.037 tors. eta vs tors. theta energy: -230.853 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2507.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.588998 (E_RNA) where: Base-Base interactions energy: -1701.481 where: short stacking energy: -693.957 Base-Backbone interact. energy: -1.677 local terms energy: -811.431388 where: bonds (distance) C4'-P energy: -169.060 bonds (distance) P-C4' energy: -150.770 flat angles C4'-P-C4' energy: -175.555 flat angles P-C4'-P energy: -103.712 tors. eta vs tors. theta energy: -212.333 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2386.447303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.447303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.728718 (E_RNA) where: Base-Base interactions energy: -1640.699 where: short stacking energy: -669.773 Base-Backbone interact. energy: -1.645 local terms energy: -753.384727 where: bonds (distance) C4'-P energy: -145.146 bonds (distance) P-C4' energy: -133.611 flat angles C4'-P-C4' energy: -158.959 flat angles P-C4'-P energy: -101.028 tors. eta vs tors. theta energy: -214.641 Dist. restrs. and SS energy: 9.281 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2210.190775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.190775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.157419 (E_RNA) where: Base-Base interactions energy: -1491.956 where: short stacking energy: -609.261 Base-Backbone interact. energy: -0.278 local terms energy: -732.923444 where: bonds (distance) C4'-P energy: -138.012 bonds (distance) P-C4' energy: -154.223 flat angles C4'-P-C4' energy: -163.046 flat angles P-C4'-P energy: -107.561 tors. eta vs tors. theta energy: -170.082 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1993.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.672070 (E_RNA) where: Base-Base interactions energy: -1336.464 where: short stacking energy: -529.574 Base-Backbone interact. energy: 1.258 local terms energy: -676.466206 where: bonds (distance) C4'-P energy: -154.776 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -134.970 flat angles P-C4'-P energy: -110.631 tors. eta vs tors. theta energy: -137.567 Dist. restrs. and SS energy: 18.592 (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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1899.268634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.268634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.547128 (E_RNA) where: Base-Base interactions energy: -1299.417 where: short stacking energy: -539.874 Base-Backbone interact. energy: 4.415 local terms energy: -633.545494 where: bonds (distance) C4'-P energy: -100.945 bonds (distance) P-C4' energy: -136.783 flat angles C4'-P-C4' energy: -142.286 flat angles P-C4'-P energy: -102.379 tors. eta vs tors. theta energy: -151.153 Dist. restrs. and SS energy: 29.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -3155.671562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.671562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.768283 (E_RNA) where: Base-Base interactions energy: -2178.137 where: short stacking energy: -894.094 Base-Backbone interact. energy: 2.562 local terms energy: -985.194098 where: bonds (distance) C4'-P energy: -179.275 bonds (distance) P-C4' energy: -186.759 flat angles C4'-P-C4' energy: -220.013 flat angles P-C4'-P energy: -117.567 tors. eta vs tors. theta energy: -281.579 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2966.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.818110 (E_RNA) where: Base-Base interactions energy: -2019.056 where: short stacking energy: -853.215 Base-Backbone interact. energy: -4.091 local terms energy: -948.671562 where: bonds (distance) C4'-P energy: -187.745 bonds (distance) P-C4' energy: -178.857 flat angles C4'-P-C4' energy: -184.055 flat angles P-C4'-P energy: -129.279 tors. eta vs tors. theta energy: -268.736 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2883.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.344408 (E_RNA) where: Base-Base interactions energy: -1972.118 where: short stacking energy: -847.461 Base-Backbone interact. energy: -0.793 local terms energy: -920.433099 where: bonds (distance) C4'-P energy: -160.572 bonds (distance) P-C4' energy: -167.816 flat angles C4'-P-C4' energy: -201.093 flat angles P-C4'-P energy: -126.356 tors. eta vs tors. theta energy: -264.597 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2719.101990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.101990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.230340 (E_RNA) where: Base-Base interactions energy: -1822.248 where: short stacking energy: -771.275 Base-Backbone interact. energy: -1.143 local terms energy: -906.838930 where: bonds (distance) C4'-P energy: -172.625 bonds (distance) P-C4' energy: -183.259 flat angles C4'-P-C4' energy: -183.049 flat angles P-C4'-P energy: -117.604 tors. eta vs tors. theta energy: -250.302 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2764.669984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.669984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.268329 (E_RNA) where: Base-Base interactions energy: -1892.992 where: short stacking energy: -804.409 Base-Backbone interact. energy: -1.001 local terms energy: -875.275415 where: bonds (distance) C4'-P energy: -161.093 bonds (distance) P-C4' energy: -168.202 flat angles C4'-P-C4' energy: -179.654 flat angles P-C4'-P energy: -104.434 tors. eta vs tors. theta energy: -261.892 Dist. restrs. and SS energy: 4.598 (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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2460.844773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.844773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.709957 (E_RNA) where: Base-Base interactions energy: -1678.438 where: short stacking energy: -672.608 Base-Backbone interact. energy: -1.419 local terms energy: -786.853080 where: bonds (distance) C4'-P energy: -148.949 bonds (distance) P-C4' energy: -162.999 flat angles C4'-P-C4' energy: -158.762 flat angles P-C4'-P energy: -105.276 tors. eta vs tors. theta energy: -210.866 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2395.239935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.239935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.623035 (E_RNA) where: Base-Base interactions energy: -1581.354 where: short stacking energy: -645.704 Base-Backbone interact. energy: -2.611 local terms energy: -823.658196 where: bonds (distance) C4'-P energy: -157.697 bonds (distance) P-C4' energy: -171.832 flat angles C4'-P-C4' energy: -180.009 flat angles P-C4'-P energy: -109.535 tors. eta vs tors. theta energy: -204.585 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2231.109114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.109114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.681620 (E_RNA) where: Base-Base interactions energy: -1485.313 where: short stacking energy: -594.185 Base-Backbone interact. energy: 4.371 local terms energy: -767.739622 where: bonds (distance) C4'-P energy: -142.382 bonds (distance) P-C4' energy: -151.579 flat angles C4'-P-C4' energy: -165.042 flat angles P-C4'-P energy: -113.846 tors. eta vs tors. theta energy: -194.891 Dist. restrs. and SS energy: 17.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2054.437330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.437330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.001806 (E_RNA) where: Base-Base interactions energy: -1406.441 where: short stacking energy: -559.938 Base-Backbone interact. energy: -2.171 local terms energy: -667.390221 where: bonds (distance) C4'-P energy: -140.485 bonds (distance) P-C4' energy: -141.398 flat angles C4'-P-C4' energy: -148.621 flat angles P-C4'-P energy: -96.413 tors. eta vs tors. theta energy: -140.473 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -2010.227939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.227939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.721937 (E_RNA) where: Base-Base interactions energy: -1388.072 where: short stacking energy: -527.951 Base-Backbone interact. energy: -5.452 local terms energy: -637.197786 where: bonds (distance) C4'-P energy: -128.341 bonds (distance) P-C4' energy: -113.030 flat angles C4'-P-C4' energy: -136.007 flat angles P-C4'-P energy: -113.257 tors. eta vs tors. theta energy: -146.563 Dist. restrs. and SS energy: 20.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -3152.055411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.055411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.444974 (E_RNA) where: Base-Base interactions energy: -2181.581 where: short stacking energy: -894.491 Base-Backbone interact. energy: -2.367 local terms energy: -974.497031 where: bonds (distance) C4'-P energy: -195.474 bonds (distance) P-C4' energy: -168.146 flat angles C4'-P-C4' energy: -199.818 flat angles P-C4'-P energy: -125.851 tors. eta vs tors. theta energy: -285.209 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -3026.286118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.286118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.538042 (E_RNA) where: Base-Base interactions energy: -2065.726 where: short stacking energy: -862.845 Base-Backbone interact. energy: -4.363 local terms energy: -963.449612 where: bonds (distance) C4'-P energy: -169.588 bonds (distance) P-C4' energy: -181.546 flat angles C4'-P-C4' energy: -199.952 flat angles P-C4'-P energy: -157.334 tors. eta vs tors. theta energy: -255.029 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2876.998276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.998276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.476569 (E_RNA) where: Base-Base interactions energy: -1959.870 where: short stacking energy: -834.419 Base-Backbone interact. energy: -1.264 local terms energy: -921.342619 where: bonds (distance) C4'-P energy: -180.093 bonds (distance) P-C4' energy: -163.640 flat angles C4'-P-C4' energy: -180.787 flat angles P-C4'-P energy: -133.027 tors. eta vs tors. theta energy: -263.796 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2742.512291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.512291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.112819 (E_RNA) where: Base-Base interactions energy: -1852.254 where: short stacking energy: -751.995 Base-Backbone interact. energy: -2.837 local terms energy: -900.021476 where: bonds (distance) C4'-P energy: -157.712 bonds (distance) P-C4' energy: -182.740 flat angles C4'-P-C4' energy: -187.587 flat angles P-C4'-P energy: -127.744 tors. eta vs tors. theta energy: -244.238 Dist. restrs. and SS energy: 12.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2746.428654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.428654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.362399 (E_RNA) where: Base-Base interactions energy: -1860.984 where: short stacking energy: -787.199 Base-Backbone interact. energy: 2.344 local terms energy: -892.722331 where: bonds (distance) C4'-P energy: -139.362 bonds (distance) P-C4' energy: -184.137 flat angles C4'-P-C4' energy: -175.933 flat angles P-C4'-P energy: -147.976 tors. eta vs tors. theta energy: -245.313 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2411.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.170024 (E_RNA) where: Base-Base interactions energy: -1634.231 where: short stacking energy: -661.506 Base-Backbone interact. energy: -2.558 local terms energy: -780.380808 where: bonds (distance) C4'-P energy: -149.251 bonds (distance) P-C4' energy: -144.311 flat angles C4'-P-C4' energy: -181.557 flat angles P-C4'-P energy: -106.514 tors. eta vs tors. theta energy: -198.747 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2469.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.105413 (E_RNA) where: Base-Base interactions energy: -1666.176 where: short stacking energy: -685.165 Base-Backbone interact. energy: -2.516 local terms energy: -810.413459 where: bonds (distance) C4'-P energy: -139.279 bonds (distance) P-C4' energy: -158.099 flat angles C4'-P-C4' energy: -178.414 flat angles P-C4'-P energy: -118.460 tors. eta vs tors. theta energy: -216.162 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2215.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.132748 (E_RNA) where: Base-Base interactions energy: -1495.415 where: short stacking energy: -604.772 Base-Backbone interact. energy: 1.216 local terms energy: -733.933977 where: bonds (distance) C4'-P energy: -121.528 bonds (distance) P-C4' energy: -149.079 flat angles C4'-P-C4' energy: -165.760 flat angles P-C4'-P energy: -121.347 tors. eta vs tors. theta energy: -176.219 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2112.687787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.687787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.738502 (E_RNA) where: Base-Base interactions energy: -1434.540 where: short stacking energy: -570.220 Base-Backbone interact. energy: 6.698 local terms energy: -712.897070 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -155.182 flat angles C4'-P-C4' energy: -160.929 flat angles P-C4'-P energy: -97.678 tors. eta vs tors. theta energy: -154.119 Dist. restrs. and SS energy: 28.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1994.415048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.415048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.094659 (E_RNA) where: Base-Base interactions energy: -1364.842 where: short stacking energy: -516.408 Base-Backbone interact. energy: -0.978 local terms energy: -657.274664 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -149.178 flat angles C4'-P-C4' energy: -169.309 flat angles P-C4'-P energy: -81.982 tors. eta vs tors. theta energy: -145.236 Dist. restrs. and SS energy: 28.680 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -3191.135351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.135351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3197.635015 (E_RNA) where: Base-Base interactions energy: -2175.205 where: short stacking energy: -902.324 Base-Backbone interact. energy: -6.054 local terms energy: -1016.376535 where: bonds (distance) C4'-P energy: -193.462 bonds (distance) P-C4' energy: -175.850 flat angles C4'-P-C4' energy: -212.708 flat angles P-C4'-P energy: -141.492 tors. eta vs tors. theta energy: -292.865 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2994.677264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.677264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.894766 (E_RNA) where: Base-Base interactions energy: -2043.663 where: short stacking energy: -871.182 Base-Backbone interact. energy: -3.052 local terms energy: -951.179891 where: bonds (distance) C4'-P energy: -158.614 bonds (distance) P-C4' energy: -170.253 flat angles C4'-P-C4' energy: -204.647 flat angles P-C4'-P energy: -146.839 tors. eta vs tors. theta energy: -270.827 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2953.100296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.100296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.103058 (E_RNA) where: Base-Base interactions energy: -2030.781 where: short stacking energy: -859.542 Base-Backbone interact. energy: -5.135 local terms energy: -921.186530 where: bonds (distance) C4'-P energy: -176.273 bonds (distance) P-C4' energy: -162.899 flat angles C4'-P-C4' energy: -183.098 flat angles P-C4'-P energy: -122.514 tors. eta vs tors. theta energy: -276.403 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2810.893594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.893594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.438549 (E_RNA) where: Base-Base interactions energy: -1920.132 where: short stacking energy: -807.184 Base-Backbone interact. energy: -0.289 local terms energy: -894.017940 where: bonds (distance) C4'-P energy: -166.064 bonds (distance) P-C4' energy: -166.286 flat angles C4'-P-C4' energy: -185.607 flat angles P-C4'-P energy: -127.550 tors. eta vs tors. theta energy: -248.511 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2650.043608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.043608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.636733 (E_RNA) where: Base-Base interactions energy: -1777.639 where: short stacking energy: -735.778 Base-Backbone interact. energy: 1.166 local terms energy: -885.163665 where: bonds (distance) C4'-P energy: -179.392 bonds (distance) P-C4' energy: -154.025 flat angles C4'-P-C4' energy: -185.867 flat angles P-C4'-P energy: -129.701 tors. eta vs tors. theta energy: -236.178 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2516.530514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.530514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.938185 (E_RNA) where: Base-Base interactions energy: -1691.000 where: short stacking energy: -685.033 Base-Backbone interact. energy: 5.564 local terms energy: -842.502489 where: bonds (distance) C4'-P energy: -158.554 bonds (distance) P-C4' energy: -144.212 flat angles C4'-P-C4' energy: -197.940 flat angles P-C4'-P energy: -121.794 tors. eta vs tors. theta energy: -220.003 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2388.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.520708 (E_RNA) where: Base-Base interactions energy: -1628.329 where: short stacking energy: -639.100 Base-Backbone interact. energy: 0.844 local terms energy: -767.035574 where: bonds (distance) C4'-P energy: -122.852 bonds (distance) P-C4' energy: -171.985 flat angles C4'-P-C4' energy: -174.083 flat angles P-C4'-P energy: -109.250 tors. eta vs tors. theta energy: -188.866 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2185.304306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.304306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.511118 (E_RNA) where: Base-Base interactions energy: -1496.976 where: short stacking energy: -580.150 Base-Backbone interact. energy: 1.178 local terms energy: -709.713978 where: bonds (distance) C4'-P energy: -130.459 bonds (distance) P-C4' energy: -147.316 flat angles C4'-P-C4' energy: -172.459 flat angles P-C4'-P energy: -96.735 tors. eta vs tors. theta energy: -162.745 Dist. restrs. and SS energy: 20.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2107.379653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.927174 (E_RNA) where: Base-Base interactions energy: -1431.668 where: short stacking energy: -587.800 Base-Backbone interact. energy: 2.214 local terms energy: -695.473617 where: bonds (distance) C4'-P energy: -149.583 bonds (distance) P-C4' energy: -124.649 flat angles C4'-P-C4' energy: -162.419 flat angles P-C4'-P energy: -91.380 tors. eta vs tors. theta energy: -167.443 Dist. restrs. and SS energy: 17.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1979.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.471151 (E_RNA) where: Base-Base interactions energy: -1351.896 where: short stacking energy: -522.300 Base-Backbone interact. energy: -2.945 local terms energy: -642.630647 where: bonds (distance) C4'-P energy: -133.603 bonds (distance) P-C4' energy: -138.444 flat angles C4'-P-C4' energy: -126.519 flat angles P-C4'-P energy: -93.704 tors. eta vs tors. theta energy: -150.361 Dist. restrs. and SS energy: 18.162 (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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -3162.274792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.274792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.251018 (E_RNA) where: Base-Base interactions energy: -2185.251 where: short stacking energy: -910.069 Base-Backbone interact. energy: 1.068 local terms energy: -984.067568 where: bonds (distance) C4'-P energy: -175.180 bonds (distance) P-C4' energy: -179.071 flat angles C4'-P-C4' energy: -203.094 flat angles P-C4'-P energy: -141.959 tors. eta vs tors. theta energy: -284.763 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2985.784558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.784558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.998078 (E_RNA) where: Base-Base interactions energy: -2004.932 where: short stacking energy: -867.019 Base-Backbone interact. energy: -3.493 local terms energy: -980.572922 where: bonds (distance) C4'-P energy: -170.749 bonds (distance) P-C4' energy: -206.387 flat angles C4'-P-C4' energy: -196.375 flat angles P-C4'-P energy: -126.210 tors. eta vs tors. theta energy: -280.852 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2962.842099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.842099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.884250 (E_RNA) where: Base-Base interactions energy: -2020.059 where: short stacking energy: -828.466 Base-Backbone interact. energy: -3.729 local terms energy: -943.096376 where: bonds (distance) C4'-P energy: -167.901 bonds (distance) P-C4' energy: -177.739 flat angles C4'-P-C4' energy: -200.183 flat angles P-C4'-P energy: -126.382 tors. eta vs tors. theta energy: -270.892 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2848.109971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.109971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.223002 (E_RNA) where: Base-Base interactions energy: -1971.209 where: short stacking energy: -826.440 Base-Backbone interact. energy: -2.686 local terms energy: -878.327909 where: bonds (distance) C4'-P energy: -156.378 bonds (distance) P-C4' energy: -167.233 flat angles C4'-P-C4' energy: -174.466 flat angles P-C4'-P energy: -120.157 tors. eta vs tors. theta energy: -260.094 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2637.130996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.130996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.733188 (E_RNA) where: Base-Base interactions energy: -1791.576 where: short stacking energy: -727.632 Base-Backbone interact. energy: -1.842 local terms energy: -862.315133 where: bonds (distance) C4'-P energy: -173.356 bonds (distance) P-C4' energy: -166.873 flat angles C4'-P-C4' energy: -180.718 flat angles P-C4'-P energy: -124.604 tors. eta vs tors. theta energy: -216.764 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2512.822560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.822560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.706557 (E_RNA) where: Base-Base interactions energy: -1704.891 where: short stacking energy: -700.863 Base-Backbone interact. energy: 1.560 local terms energy: -819.376179 where: bonds (distance) C4'-P energy: -158.313 bonds (distance) P-C4' energy: -148.476 flat angles C4'-P-C4' energy: -182.364 flat angles P-C4'-P energy: -114.375 tors. eta vs tors. theta energy: -215.849 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2387.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.945856 (E_RNA) where: Base-Base interactions energy: -1618.878 where: short stacking energy: -659.479 Base-Backbone interact. energy: -3.788 local terms energy: -772.279560 where: bonds (distance) C4'-P energy: -149.609 bonds (distance) P-C4' energy: -149.594 flat angles C4'-P-C4' energy: -166.837 flat angles P-C4'-P energy: -108.844 tors. eta vs tors. theta energy: -197.396 Dist. restrs. and SS energy: 7.454 (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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2176.968828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.968828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.368114 (E_RNA) where: Base-Base interactions energy: -1481.834 where: short stacking energy: -584.010 Base-Backbone interact. energy: 6.242 local terms energy: -711.776617 where: bonds (distance) C4'-P energy: -136.795 bonds (distance) P-C4' energy: -167.861 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -94.980 tors. eta vs tors. theta energy: -167.028 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2150.920900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.920900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.965910 (E_RNA) where: Base-Base interactions energy: -1459.899 where: short stacking energy: -580.601 Base-Backbone interact. energy: -5.599 local terms energy: -704.468588 where: bonds (distance) C4'-P energy: -119.928 bonds (distance) P-C4' energy: -144.479 flat angles C4'-P-C4' energy: -167.036 flat angles P-C4'-P energy: -101.192 tors. eta vs tors. theta energy: -171.833 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -2025.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.665493 (E_RNA) where: Base-Base interactions energy: -1322.042 where: short stacking energy: -542.377 Base-Backbone interact. energy: -3.238 local terms energy: -720.385509 where: bonds (distance) C4'-P energy: -147.344 bonds (distance) P-C4' energy: -178.019 flat angles C4'-P-C4' energy: -145.742 flat angles P-C4'-P energy: -93.327 tors. eta vs tors. theta energy: -155.954 Dist. restrs. and SS energy: 20.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -3177.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.586351 (E_RNA) where: Base-Base interactions energy: -2176.038 where: short stacking energy: -902.706 Base-Backbone interact. energy: -2.642 local terms energy: -1006.906340 where: bonds (distance) C4'-P energy: -170.049 bonds (distance) P-C4' energy: -199.697 flat angles C4'-P-C4' energy: -215.306 flat angles P-C4'-P energy: -144.765 tors. eta vs tors. theta energy: -277.090 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2968.563443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.563443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.861532 (E_RNA) where: Base-Base interactions energy: -2002.579 where: short stacking energy: -862.809 Base-Backbone interact. energy: -1.216 local terms energy: -969.067097 where: bonds (distance) C4'-P energy: -168.746 bonds (distance) P-C4' energy: -189.824 flat angles C4'-P-C4' energy: -206.011 flat angles P-C4'-P energy: -131.349 tors. eta vs tors. theta energy: -273.137 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2984.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.907640 (E_RNA) where: Base-Base interactions energy: -2042.241 where: short stacking energy: -845.236 Base-Backbone interact. energy: -3.904 local terms energy: -943.761931 where: bonds (distance) C4'-P energy: -165.972 bonds (distance) P-C4' energy: -162.025 flat angles C4'-P-C4' energy: -197.118 flat angles P-C4'-P energy: -136.430 tors. eta vs tors. theta energy: -282.218 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2849.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.162751 (E_RNA) where: Base-Base interactions energy: -1936.032 where: short stacking energy: -816.604 Base-Backbone interact. energy: -0.080 local terms energy: -917.050673 where: bonds (distance) C4'-P energy: -168.299 bonds (distance) P-C4' energy: -182.075 flat angles C4'-P-C4' energy: -191.528 flat angles P-C4'-P energy: -117.254 tors. eta vs tors. theta energy: -257.895 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2644.596813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.596813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.725173 (E_RNA) where: Base-Base interactions energy: -1817.096 where: short stacking energy: -782.102 Base-Backbone interact. energy: 5.415 local terms energy: -855.044830 where: bonds (distance) C4'-P energy: -158.620 bonds (distance) P-C4' energy: -146.098 flat angles C4'-P-C4' energy: -176.442 flat angles P-C4'-P energy: -122.889 tors. eta vs tors. theta energy: -250.995 Dist. restrs. and SS energy: 22.128 (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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2519.203854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.203854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.200617 (E_RNA) where: Base-Base interactions energy: -1740.630 where: short stacking energy: -708.364 Base-Backbone interact. energy: 1.293 local terms energy: -783.862900 where: bonds (distance) C4'-P energy: -157.152 bonds (distance) P-C4' energy: -127.439 flat angles C4'-P-C4' energy: -173.481 flat angles P-C4'-P energy: -119.963 tors. eta vs tors. theta energy: -205.828 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2427.630013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.630013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.613325 (E_RNA) where: Base-Base interactions energy: -1666.286 where: short stacking energy: -704.080 Base-Backbone interact. energy: -3.128 local terms energy: -777.199548 where: bonds (distance) C4'-P energy: -140.356 bonds (distance) P-C4' energy: -163.223 flat angles C4'-P-C4' energy: -165.564 flat angles P-C4'-P energy: -93.555 tors. eta vs tors. theta energy: -214.502 Dist. restrs. and SS energy: 18.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2249.298701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.298701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.124968 (E_RNA) where: Base-Base interactions energy: -1535.907 where: short stacking energy: -603.806 Base-Backbone interact. energy: 1.424 local terms energy: -727.641305 where: bonds (distance) C4'-P energy: -149.741 bonds (distance) P-C4' energy: -143.752 flat angles C4'-P-C4' energy: -153.416 flat angles P-C4'-P energy: -97.532 tors. eta vs tors. theta energy: -183.201 Dist. restrs. and SS energy: 12.826 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2104.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.817877 (E_RNA) where: Base-Base interactions energy: -1430.542 where: short stacking energy: -562.327 Base-Backbone interact. energy: -2.322 local terms energy: -692.954511 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -143.902 flat angles C4'-P-C4' energy: -156.459 flat angles P-C4'-P energy: -94.463 tors. eta vs tors. theta energy: -165.531 Dist. restrs. and SS energy: 21.285 (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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1807.422340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.422340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.253424 (E_RNA) where: Base-Base interactions energy: -1215.502 where: short stacking energy: -482.578 Base-Backbone interact. energy: 5.012 local terms energy: -630.763240 where: bonds (distance) C4'-P energy: -152.858 bonds (distance) P-C4' energy: -139.353 flat angles C4'-P-C4' energy: -138.676 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -124.611 Dist. restrs. and SS energy: 33.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -3154.715171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.715171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.666822 (E_RNA) where: Base-Base interactions energy: -2153.897 where: short stacking energy: -892.412 Base-Backbone interact. energy: -0.671 local terms energy: -1007.098822 where: bonds (distance) C4'-P energy: -198.721 bonds (distance) P-C4' energy: -177.253 flat angles C4'-P-C4' energy: -211.670 flat angles P-C4'-P energy: -139.500 tors. eta vs tors. theta energy: -279.954 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -3026.246999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.246999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.977639 (E_RNA) where: Base-Base interactions energy: -2093.344 where: short stacking energy: -886.198 Base-Backbone interact. energy: 1.178 local terms energy: -936.812143 where: bonds (distance) C4'-P energy: -170.433 bonds (distance) P-C4' energy: -151.024 flat angles C4'-P-C4' energy: -215.569 flat angles P-C4'-P energy: -138.052 tors. eta vs tors. theta energy: -261.734 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2972.368377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.368377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.883148 (E_RNA) where: Base-Base interactions energy: -2041.423 where: short stacking energy: -867.150 Base-Backbone interact. energy: 1.654 local terms energy: -942.113908 where: bonds (distance) C4'-P energy: -165.489 bonds (distance) P-C4' energy: -172.512 flat angles C4'-P-C4' energy: -190.109 flat angles P-C4'-P energy: -135.017 tors. eta vs tors. theta energy: -278.987 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2809.058033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.058033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.423943 (E_RNA) where: Base-Base interactions energy: -1948.019 where: short stacking energy: -824.129 Base-Backbone interact. energy: -3.476 local terms energy: -861.929543 where: bonds (distance) C4'-P energy: -134.254 bonds (distance) P-C4' energy: -166.662 flat angles C4'-P-C4' energy: -170.407 flat angles P-C4'-P energy: -129.280 tors. eta vs tors. theta energy: -261.327 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2627.564652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.564652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.132908 (E_RNA) where: Base-Base interactions energy: -1806.334 where: short stacking energy: -740.845 Base-Backbone interact. energy: -2.648 local terms energy: -842.150350 where: bonds (distance) C4'-P energy: -161.322 bonds (distance) P-C4' energy: -148.902 flat angles C4'-P-C4' energy: -190.032 flat angles P-C4'-P energy: -103.576 tors. eta vs tors. theta energy: -238.319 Dist. restrs. and SS energy: 23.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2461.538248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.538248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.492180 (E_RNA) where: Base-Base interactions energy: -1683.988 where: short stacking energy: -676.345 Base-Backbone interact. energy: -0.608 local terms energy: -783.896089 where: bonds (distance) C4'-P energy: -147.178 bonds (distance) P-C4' energy: -150.138 flat angles C4'-P-C4' energy: -166.447 flat angles P-C4'-P energy: -104.969 tors. eta vs tors. theta energy: -215.164 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2400.175482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.175482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.512431 (E_RNA) where: Base-Base interactions energy: -1634.140 where: short stacking energy: -658.209 Base-Backbone interact. energy: -3.208 local terms energy: -773.164198 where: bonds (distance) C4'-P energy: -149.293 bonds (distance) P-C4' energy: -150.309 flat angles C4'-P-C4' energy: -172.690 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -201.024 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2206.878382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.878382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.117333 (E_RNA) where: Base-Base interactions energy: -1499.633 where: short stacking energy: -607.809 Base-Backbone interact. energy: 3.343 local terms energy: -730.827121 where: bonds (distance) C4'-P energy: -135.677 bonds (distance) P-C4' energy: -177.421 flat angles C4'-P-C4' energy: -145.271 flat angles P-C4'-P energy: -90.839 tors. eta vs tors. theta energy: -181.618 Dist. restrs. and SS energy: 20.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2061.740262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.740262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.403078 (E_RNA) where: Base-Base interactions energy: -1402.221 where: short stacking energy: -568.705 Base-Backbone interact. energy: -2.955 local terms energy: -677.226862 where: bonds (distance) C4'-P energy: -122.968 bonds (distance) P-C4' energy: -148.037 flat angles C4'-P-C4' energy: -148.165 flat angles P-C4'-P energy: -115.361 tors. eta vs tors. theta energy: -142.697 Dist. restrs. and SS energy: 20.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1786.265461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.265461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.278982 (E_RNA) where: Base-Base interactions energy: -1207.759 where: short stacking energy: -474.429 Base-Backbone interact. energy: 0.024 local terms energy: -618.543467 where: bonds (distance) C4'-P energy: -134.903 bonds (distance) P-C4' energy: -151.332 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -94.883 tors. eta vs tors. theta energy: -104.416 Dist. restrs. and SS energy: 40.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -3170.577874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.577874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.274456 (E_RNA) where: Base-Base interactions energy: -2174.787 where: short stacking energy: -918.428 Base-Backbone interact. energy: -4.156 local terms energy: -998.331590 where: bonds (distance) C4'-P energy: -172.416 bonds (distance) P-C4' energy: -186.952 flat angles C4'-P-C4' energy: -210.771 flat angles P-C4'-P energy: -135.996 tors. eta vs tors. theta energy: -292.196 Dist. restrs. and SS energy: 6.697 (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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -3025.003626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.003626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.522957 (E_RNA) where: Base-Base interactions energy: -2088.644 where: short stacking energy: -856.005 Base-Backbone interact. energy: -2.315 local terms energy: -936.563575 where: bonds (distance) C4'-P energy: -168.564 bonds (distance) P-C4' energy: -188.296 flat angles C4'-P-C4' energy: -196.066 flat angles P-C4'-P energy: -119.116 tors. eta vs tors. theta energy: -264.522 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2966.056396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.056396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.568744 (E_RNA) where: Base-Base interactions energy: -2037.555 where: short stacking energy: -878.064 Base-Backbone interact. energy: -0.026 local terms energy: -938.988079 where: bonds (distance) C4'-P energy: -169.166 bonds (distance) P-C4' energy: -150.671 flat angles C4'-P-C4' energy: -194.836 flat angles P-C4'-P energy: -140.872 tors. eta vs tors. theta energy: -283.443 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2851.665875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.665875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.088166 (E_RNA) where: Base-Base interactions energy: -1975.244 where: short stacking energy: -837.177 Base-Backbone interact. energy: -0.463 local terms energy: -880.381206 where: bonds (distance) C4'-P energy: -151.919 bonds (distance) P-C4' energy: -170.745 flat angles C4'-P-C4' energy: -187.755 flat angles P-C4'-P energy: -119.779 tors. eta vs tors. theta energy: -250.183 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2632.729711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.729711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.158578 (E_RNA) where: Base-Base interactions energy: -1782.006 where: short stacking energy: -745.574 Base-Backbone interact. energy: -1.073 local terms energy: -868.079211 where: bonds (distance) C4'-P energy: -166.669 bonds (distance) P-C4' energy: -168.878 flat angles C4'-P-C4' energy: -191.285 flat angles P-C4'-P energy: -109.708 tors. eta vs tors. theta energy: -231.539 Dist. restrs. and SS energy: 18.429 (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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2504.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.869573 (E_RNA) where: Base-Base interactions energy: -1688.416 where: short stacking energy: -691.395 Base-Backbone interact. energy: -1.584 local terms energy: -821.869217 where: bonds (distance) C4'-P energy: -153.876 bonds (distance) P-C4' energy: -169.439 flat angles C4'-P-C4' energy: -172.471 flat angles P-C4'-P energy: -119.324 tors. eta vs tors. theta energy: -206.760 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2395.555548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.555548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.500813 (E_RNA) where: Base-Base interactions energy: -1641.659 where: short stacking energy: -692.659 Base-Backbone interact. energy: -2.432 local terms energy: -762.410173 where: bonds (distance) C4'-P energy: -141.578 bonds (distance) P-C4' energy: -159.548 flat angles C4'-P-C4' energy: -164.384 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -195.935 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2213.469119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.469119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.795946 (E_RNA) where: Base-Base interactions energy: -1501.633 where: short stacking energy: -602.022 Base-Backbone interact. energy: -0.201 local terms energy: -727.961944 where: bonds (distance) C4'-P energy: -133.099 bonds (distance) P-C4' energy: -156.924 flat angles C4'-P-C4' energy: -157.845 flat angles P-C4'-P energy: -112.032 tors. eta vs tors. theta energy: -168.061 Dist. restrs. and SS energy: 16.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2039.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.647628 (E_RNA) where: Base-Base interactions energy: -1400.177 where: short stacking energy: -554.603 Base-Backbone interact. energy: 0.838 local terms energy: -660.308759 where: bonds (distance) C4'-P energy: -130.991 bonds (distance) P-C4' energy: -139.917 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -83.150 tors. eta vs tors. theta energy: -160.189 Dist. restrs. and SS energy: 20.522 (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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1823.787545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.787545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.257136 (E_RNA) where: Base-Base interactions energy: -1235.753 where: short stacking energy: -471.585 Base-Backbone interact. energy: 6.680 local terms energy: -627.183350 where: bonds (distance) C4'-P energy: -140.332 bonds (distance) P-C4' energy: -136.490 flat angles C4'-P-C4' energy: -139.809 flat angles P-C4'-P energy: -97.356 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 32.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -3181.451901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.451901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.623014 (E_RNA) where: Base-Base interactions energy: -2184.758 where: short stacking energy: -927.034 Base-Backbone interact. energy: -2.142 local terms energy: -1000.722325 where: bonds (distance) C4'-P energy: -185.709 bonds (distance) P-C4' energy: -184.387 flat angles C4'-P-C4' energy: -203.303 flat angles P-C4'-P energy: -131.553 tors. eta vs tors. theta energy: -295.770 Dist. restrs. and SS energy: 6.171 (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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -3016.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.369948 (E_RNA) where: Base-Base interactions energy: -2076.364 where: short stacking energy: -850.177 Base-Backbone interact. energy: -0.987 local terms energy: -942.019656 where: bonds (distance) C4'-P energy: -181.081 bonds (distance) P-C4' energy: -181.826 flat angles C4'-P-C4' energy: -196.710 flat angles P-C4'-P energy: -124.339 tors. eta vs tors. theta energy: -258.064 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -3000.284704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.284704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.453995 (E_RNA) where: Base-Base interactions energy: -2035.927 where: short stacking energy: -862.334 Base-Backbone interact. energy: -3.029 local terms energy: -967.498442 where: bonds (distance) C4'-P energy: -169.666 bonds (distance) P-C4' energy: -179.411 flat angles C4'-P-C4' energy: -197.851 flat angles P-C4'-P energy: -141.948 tors. eta vs tors. theta energy: -278.624 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2814.159510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.159510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.946504 (E_RNA) where: Base-Base interactions energy: -1931.058 where: short stacking energy: -801.237 Base-Backbone interact. energy: 4.590 local terms energy: -891.478488 where: bonds (distance) C4'-P energy: -174.207 bonds (distance) P-C4' energy: -172.360 flat angles C4'-P-C4' energy: -181.730 flat angles P-C4'-P energy: -122.393 tors. eta vs tors. theta energy: -240.788 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2638.709437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.709437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.254747 (E_RNA) where: Base-Base interactions energy: -1772.796 where: short stacking energy: -734.503 Base-Backbone interact. energy: -3.032 local terms energy: -880.426867 where: bonds (distance) C4'-P energy: -151.165 bonds (distance) P-C4' energy: -170.280 flat angles C4'-P-C4' energy: -192.130 flat angles P-C4'-P energy: -112.104 tors. eta vs tors. theta energy: -254.747 Dist. restrs. and SS energy: 17.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2499.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.762266 (E_RNA) where: Base-Base interactions energy: -1715.448 where: short stacking energy: -695.764 Base-Backbone interact. energy: -2.129 local terms energy: -788.185023 where: bonds (distance) C4'-P energy: -144.390 bonds (distance) P-C4' energy: -158.923 flat angles C4'-P-C4' energy: -165.161 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -218.773 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2455.981681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.981681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.437697 (E_RNA) where: Base-Base interactions energy: -1651.608 where: short stacking energy: -691.135 Base-Backbone interact. energy: -1.659 local terms energy: -811.170676 where: bonds (distance) C4'-P energy: -158.497 bonds (distance) P-C4' energy: -159.650 flat angles C4'-P-C4' energy: -176.858 flat angles P-C4'-P energy: -112.184 tors. eta vs tors. theta energy: -203.982 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2215.436555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.436555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.859251 (E_RNA) where: Base-Base interactions energy: -1521.146 where: short stacking energy: -593.040 Base-Backbone interact. energy: 0.019 local terms energy: -710.732546 where: bonds (distance) C4'-P energy: -132.268 bonds (distance) P-C4' energy: -147.005 flat angles C4'-P-C4' energy: -172.243 flat angles P-C4'-P energy: -87.808 tors. eta vs tors. theta energy: -171.408 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1955.610642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.245638 (E_RNA) where: Base-Base interactions energy: -1330.757 where: short stacking energy: -526.840 Base-Backbone interact. energy: -0.677 local terms energy: -652.811330 where: bonds (distance) C4'-P energy: -125.469 bonds (distance) P-C4' energy: -155.637 flat angles C4'-P-C4' energy: -158.568 flat angles P-C4'-P energy: -91.675 tors. eta vs tors. theta energy: -121.463 Dist. restrs. and SS energy: 28.635 (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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1740.049231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.049231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.041680 (E_RNA) where: Base-Base interactions energy: -1176.989 where: short stacking energy: -476.608 Base-Backbone interact. energy: -0.999 local terms energy: -608.053930 where: bonds (distance) C4'-P energy: -139.356 bonds (distance) P-C4' energy: -116.938 flat angles C4'-P-C4' energy: -157.574 flat angles P-C4'-P energy: -71.390 tors. eta vs tors. theta energy: -122.795 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -3174.761037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.761037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.064419 (E_RNA) where: Base-Base interactions energy: -2169.347 where: short stacking energy: -906.692 Base-Backbone interact. energy: -3.340 local terms energy: -1011.376925 where: bonds (distance) C4'-P energy: -179.602 bonds (distance) P-C4' energy: -184.856 flat angles C4'-P-C4' energy: -213.507 flat angles P-C4'-P energy: -151.648 tors. eta vs tors. theta energy: -281.764 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -3079.836651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.836651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.749646 (E_RNA) where: Base-Base interactions energy: -2108.413 where: short stacking energy: -874.875 Base-Backbone interact. energy: -3.406 local terms energy: -976.931043 where: bonds (distance) C4'-P energy: -182.881 bonds (distance) P-C4' energy: -160.230 flat angles C4'-P-C4' energy: -206.509 flat angles P-C4'-P energy: -144.413 tors. eta vs tors. theta energy: -282.897 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2965.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.126829 (E_RNA) where: Base-Base interactions energy: -2043.061 where: short stacking energy: -834.440 Base-Backbone interact. energy: -3.028 local terms energy: -922.037533 where: bonds (distance) C4'-P energy: -174.029 bonds (distance) P-C4' energy: -160.632 flat angles C4'-P-C4' energy: -202.330 flat angles P-C4'-P energy: -124.986 tors. eta vs tors. theta energy: -260.060 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2782.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.932442 (E_RNA) where: Base-Base interactions energy: -1873.667 where: short stacking energy: -802.674 Base-Backbone interact. energy: -3.773 local terms energy: -908.492672 where: bonds (distance) C4'-P energy: -177.291 bonds (distance) P-C4' energy: -167.126 flat angles C4'-P-C4' energy: -191.478 flat angles P-C4'-P energy: -124.748 tors. eta vs tors. theta energy: -247.849 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2662.442908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.442908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.985072 (E_RNA) where: Base-Base interactions energy: -1812.082 where: short stacking energy: -744.691 Base-Backbone interact. energy: -2.410 local terms energy: -866.493453 where: bonds (distance) C4'-P energy: -155.064 bonds (distance) P-C4' energy: -171.114 flat angles C4'-P-C4' energy: -177.981 flat angles P-C4'-P energy: -120.878 tors. eta vs tors. theta energy: -241.456 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2517.469470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.469470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.770650 (E_RNA) where: Base-Base interactions energy: -1669.859 where: short stacking energy: -658.637 Base-Backbone interact. energy: 0.874 local terms energy: -855.786257 where: bonds (distance) C4'-P energy: -169.631 bonds (distance) P-C4' energy: -162.282 flat angles C4'-P-C4' energy: -179.470 flat angles P-C4'-P energy: -114.983 tors. eta vs tors. theta energy: -229.421 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2421.140237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.140237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.290737 (E_RNA) where: Base-Base interactions energy: -1628.408 where: short stacking energy: -676.560 Base-Backbone interact. energy: 6.105 local terms energy: -810.987274 where: bonds (distance) C4'-P energy: -152.637 bonds (distance) P-C4' energy: -153.716 flat angles C4'-P-C4' energy: -179.778 flat angles P-C4'-P energy: -122.592 tors. eta vs tors. theta energy: -202.263 Dist. restrs. and SS energy: 12.151 (S_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: 69 Temperature: 1.250000 Total energy: -2179.445313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.445313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.131547 (E_RNA) where: Base-Base interactions energy: -1510.514 where: short stacking energy: -582.810 Base-Backbone interact. energy: 1.460 local terms energy: -686.077123 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -167.376 flat angles P-C4'-P energy: -81.269 tors. eta vs tors. theta energy: -164.790 Dist. restrs. and SS energy: 15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2057.963293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.963293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.652659 (E_RNA) where: Base-Base interactions energy: -1415.330 where: short stacking energy: -554.704 Base-Backbone interact. energy: 5.706 local terms energy: -669.027800 where: bonds (distance) C4'-P energy: -159.081 bonds (distance) P-C4' energy: -123.609 flat angles C4'-P-C4' energy: -140.167 flat angles P-C4'-P energy: -100.284 tors. eta vs tors. theta energy: -145.887 Dist. restrs. and SS energy: 20.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1786.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.986885 (E_RNA) where: Base-Base interactions energy: -1157.369 where: short stacking energy: -480.648 Base-Backbone interact. energy: -1.465 local terms energy: -669.152396 where: bonds (distance) C4'-P energy: -124.419 bonds (distance) P-C4' energy: -159.510 flat angles C4'-P-C4' energy: -165.422 flat angles P-C4'-P energy: -82.456 tors. eta vs tors. theta energy: -137.345 Dist. restrs. and SS energy: 41.052 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -3212.008622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.008622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.136196 (E_RNA) where: Base-Base interactions energy: -2201.786 where: short stacking energy: -921.923 Base-Backbone interact. energy: 2.543 local terms energy: -1019.892684 where: bonds (distance) C4'-P energy: -177.152 bonds (distance) P-C4' energy: -193.266 flat angles C4'-P-C4' energy: -212.153 flat angles P-C4'-P energy: -150.054 tors. eta vs tors. theta energy: -287.266 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -3062.545105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.545105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.688070 (E_RNA) where: Base-Base interactions energy: -2102.147 where: short stacking energy: -878.301 Base-Backbone interact. energy: -4.841 local terms energy: -962.699926 where: bonds (distance) C4'-P energy: -165.741 bonds (distance) P-C4' energy: -179.476 flat angles C4'-P-C4' energy: -194.556 flat angles P-C4'-P energy: -138.437 tors. eta vs tors. theta energy: -284.491 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2901.428992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.428992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.981649 (E_RNA) where: Base-Base interactions energy: -1965.665 where: short stacking energy: -818.030 Base-Backbone interact. energy: 0.058 local terms energy: -938.374175 where: bonds (distance) C4'-P energy: -187.115 bonds (distance) P-C4' energy: -174.105 flat angles C4'-P-C4' energy: -185.502 flat angles P-C4'-P energy: -134.163 tors. eta vs tors. theta energy: -257.489 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2823.919296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.919296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.690942 (E_RNA) where: Base-Base interactions energy: -1920.062 where: short stacking energy: -812.926 Base-Backbone interact. energy: -2.540 local terms energy: -906.088839 where: bonds (distance) C4'-P energy: -165.630 bonds (distance) P-C4' energy: -162.800 flat angles C4'-P-C4' energy: -188.237 flat angles P-C4'-P energy: -128.963 tors. eta vs tors. theta energy: -260.459 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2647.457421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.457421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.473990 (E_RNA) where: Base-Base interactions energy: -1791.237 where: short stacking energy: -755.475 Base-Backbone interact. energy: -1.120 local terms energy: -868.116156 where: bonds (distance) C4'-P energy: -155.504 bonds (distance) P-C4' energy: -161.873 flat angles C4'-P-C4' energy: -187.786 flat angles P-C4'-P energy: -130.132 tors. eta vs tors. theta energy: -232.822 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2460.168630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.168630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.740665 (E_RNA) where: Base-Base interactions energy: -1657.603 where: short stacking energy: -673.615 Base-Backbone interact. energy: -1.975 local terms energy: -807.162503 where: bonds (distance) C4'-P energy: -136.997 bonds (distance) P-C4' energy: -178.015 flat angles C4'-P-C4' energy: -182.825 flat angles P-C4'-P energy: -110.847 tors. eta vs tors. theta energy: -198.478 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2430.098749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.098749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.622012 (E_RNA) where: Base-Base interactions energy: -1643.852 where: short stacking energy: -644.439 Base-Backbone interact. energy: -1.729 local terms energy: -795.040551 where: bonds (distance) C4'-P energy: -149.141 bonds (distance) P-C4' energy: -175.455 flat angles C4'-P-C4' energy: -165.109 flat angles P-C4'-P energy: -106.643 tors. eta vs tors. theta energy: -198.692 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2145.587339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.587339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.112342 (E_RNA) where: Base-Base interactions energy: -1468.894 where: short stacking energy: -599.788 Base-Backbone interact. energy: 2.579 local terms energy: -702.797208 where: bonds (distance) C4'-P energy: -142.767 bonds (distance) P-C4' energy: -148.741 flat angles C4'-P-C4' energy: -144.645 flat angles P-C4'-P energy: -112.934 tors. eta vs tors. theta energy: -153.710 Dist. restrs. and SS energy: 23.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1984.165424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.165424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.047309 (E_RNA) where: Base-Base interactions energy: -1325.714 where: short stacking energy: -520.977 Base-Backbone interact. energy: 3.386 local terms energy: -686.719435 where: bonds (distance) C4'-P energy: -151.476 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -150.572 flat angles P-C4'-P energy: -106.596 tors. eta vs tors. theta energy: -140.579 Dist. restrs. and SS energy: 24.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1860.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.227471 (E_RNA) where: Base-Base interactions energy: -1300.989 where: short stacking energy: -508.819 Base-Backbone interact. energy: -1.634 local terms energy: -589.603790 where: bonds (distance) C4'-P energy: -112.712 bonds (distance) P-C4' energy: -141.126 flat angles C4'-P-C4' energy: -143.069 flat angles P-C4'-P energy: -86.682 tors. eta vs tors. theta energy: -106.014 Dist. restrs. and SS energy: 31.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -3222.035210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.035210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.270972 (E_RNA) where: Base-Base interactions energy: -2193.459 where: short stacking energy: -917.633 Base-Backbone interact. energy: 1.027 local terms energy: -1035.838835 where: bonds (distance) C4'-P energy: -179.672 bonds (distance) P-C4' energy: -194.680 flat angles C4'-P-C4' energy: -213.155 flat angles P-C4'-P energy: -157.899 tors. eta vs tors. theta energy: -290.432 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -3065.194893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.194893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.376967 (E_RNA) where: Base-Base interactions energy: -2077.319 where: short stacking energy: -882.900 Base-Backbone interact. energy: -4.812 local terms energy: -991.246796 where: bonds (distance) C4'-P energy: -187.703 bonds (distance) P-C4' energy: -182.816 flat angles C4'-P-C4' energy: -200.778 flat angles P-C4'-P energy: -139.957 tors. eta vs tors. theta energy: -279.992 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2910.905967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.905967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.389244 (E_RNA) where: Base-Base interactions energy: -1973.737 where: short stacking energy: -831.798 Base-Backbone interact. energy: -3.023 local terms energy: -936.628896 where: bonds (distance) C4'-P energy: -159.878 bonds (distance) P-C4' energy: -173.317 flat angles C4'-P-C4' energy: -204.899 flat angles P-C4'-P energy: -135.922 tors. eta vs tors. theta energy: -262.613 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2786.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.897297 (E_RNA) where: Base-Base interactions energy: -1901.372 where: short stacking energy: -784.728 Base-Backbone interact. energy: -0.556 local terms energy: -890.969314 where: bonds (distance) C4'-P energy: -153.903 bonds (distance) P-C4' energy: -165.001 flat angles C4'-P-C4' energy: -178.132 flat angles P-C4'-P energy: -134.180 tors. eta vs tors. theta energy: -259.753 Dist. restrs. and SS energy: 6.490 (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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2650.809519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.809519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.788344 (E_RNA) where: Base-Base interactions energy: -1768.242 where: short stacking energy: -725.980 Base-Backbone interact. energy: -3.520 local terms energy: -896.026926 where: bonds (distance) C4'-P energy: -162.622 bonds (distance) P-C4' energy: -184.235 flat angles C4'-P-C4' energy: -193.188 flat angles P-C4'-P energy: -114.535 tors. eta vs tors. theta energy: -241.446 Dist. restrs. and SS energy: 16.979 (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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2485.796899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.796899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.030262 (E_RNA) where: Base-Base interactions energy: -1654.875 where: short stacking energy: -684.591 Base-Backbone interact. energy: -1.129 local terms energy: -839.026235 where: bonds (distance) C4'-P energy: -160.279 bonds (distance) P-C4' energy: -160.163 flat angles C4'-P-C4' energy: -190.746 flat angles P-C4'-P energy: -109.010 tors. eta vs tors. theta energy: -218.828 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2435.586151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.586151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.998159 (E_RNA) where: Base-Base interactions energy: -1641.125 where: short stacking energy: -662.121 Base-Backbone interact. energy: 0.891 local terms energy: -809.764735 where: bonds (distance) C4'-P energy: -162.183 bonds (distance) P-C4' energy: -158.562 flat angles C4'-P-C4' energy: -170.311 flat angles P-C4'-P energy: -118.319 tors. eta vs tors. theta energy: -200.391 Dist. restrs. and SS energy: 14.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2102.072871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.072871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.029665 (E_RNA) where: Base-Base interactions energy: -1440.678 where: short stacking energy: -580.442 Base-Backbone interact. energy: -3.792 local terms energy: -674.559956 where: bonds (distance) C4'-P energy: -150.468 bonds (distance) P-C4' energy: -139.501 flat angles C4'-P-C4' energy: -141.244 flat angles P-C4'-P energy: -95.535 tors. eta vs tors. theta energy: -147.811 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2064.619697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.619697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.495744 (E_RNA) where: Base-Base interactions energy: -1416.379 where: short stacking energy: -536.657 Base-Backbone interact. energy: 1.325 local terms energy: -668.441698 where: bonds (distance) C4'-P energy: -131.770 bonds (distance) P-C4' energy: -133.746 flat angles C4'-P-C4' energy: -145.668 flat angles P-C4'-P energy: -110.130 tors. eta vs tors. theta energy: -147.128 Dist. restrs. and SS energy: 18.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1843.542697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.542697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.896575 (E_RNA) where: Base-Base interactions energy: -1230.092 where: short stacking energy: -483.793 Base-Backbone interact. energy: -2.072 local terms energy: -652.732398 where: bonds (distance) C4'-P energy: -151.489 bonds (distance) P-C4' energy: -144.864 flat angles C4'-P-C4' energy: -151.361 flat angles P-C4'-P energy: -82.396 tors. eta vs tors. theta energy: -122.623 Dist. restrs. and SS energy: 41.354 (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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -3214.776497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.776497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3220.110187 (E_RNA) where: Base-Base interactions energy: -2216.027 where: short stacking energy: -934.765 Base-Backbone interact. energy: 0.702 local terms energy: -1004.785146 where: bonds (distance) C4'-P energy: -185.599 bonds (distance) P-C4' energy: -182.031 flat angles C4'-P-C4' energy: -204.577 flat angles P-C4'-P energy: -141.995 tors. eta vs tors. theta energy: -290.583 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -3056.228691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.228691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.127790 (E_RNA) where: Base-Base interactions energy: -2088.628 where: short stacking energy: -886.505 Base-Backbone interact. energy: -3.379 local terms energy: -973.120553 where: bonds (distance) C4'-P energy: -179.220 bonds (distance) P-C4' energy: -174.389 flat angles C4'-P-C4' energy: -200.371 flat angles P-C4'-P energy: -133.224 tors. eta vs tors. theta energy: -285.916 Dist. restrs. and SS energy: 8.899 (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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2918.630392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.630392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.113347 (E_RNA) where: Base-Base interactions energy: -1990.169 where: short stacking energy: -850.296 Base-Backbone interact. energy: -2.387 local terms energy: -929.557465 where: bonds (distance) C4'-P energy: -169.874 bonds (distance) P-C4' energy: -180.487 flat angles C4'-P-C4' energy: -195.049 flat angles P-C4'-P energy: -126.069 tors. eta vs tors. theta energy: -258.078 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2824.529148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.529148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.147046 (E_RNA) where: Base-Base interactions energy: -1911.210 where: short stacking energy: -800.562 Base-Backbone interact. energy: 0.940 local terms energy: -917.876466 where: bonds (distance) C4'-P energy: -170.747 bonds (distance) P-C4' energy: -156.906 flat angles C4'-P-C4' energy: -194.805 flat angles P-C4'-P energy: -142.480 tors. eta vs tors. theta energy: -252.938 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2610.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.390670 (E_RNA) where: Base-Base interactions energy: -1761.994 where: short stacking energy: -734.878 Base-Backbone interact. energy: 3.603 local terms energy: -867.999502 where: bonds (distance) C4'-P energy: -172.773 bonds (distance) P-C4' energy: -146.395 flat angles C4'-P-C4' energy: -191.600 flat angles P-C4'-P energy: -123.601 tors. eta vs tors. theta energy: -233.629 Dist. restrs. and SS energy: 15.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2488.881042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.881042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.977999 (E_RNA) where: Base-Base interactions energy: -1695.466 where: short stacking energy: -717.692 Base-Backbone interact. energy: -2.244 local terms energy: -799.267825 where: bonds (distance) C4'-P energy: -140.468 bonds (distance) P-C4' energy: -142.374 flat angles C4'-P-C4' energy: -185.366 flat angles P-C4'-P energy: -100.708 tors. eta vs tors. theta energy: -230.353 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2429.599346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.719518 (E_RNA) where: Base-Base interactions energy: -1681.650 where: short stacking energy: -673.345 Base-Backbone interact. energy: 10.872 local terms energy: -766.940907 where: bonds (distance) C4'-P energy: -154.016 bonds (distance) P-C4' energy: -158.580 flat angles C4'-P-C4' energy: -162.248 flat angles P-C4'-P energy: -106.102 tors. eta vs tors. theta energy: -185.995 Dist. restrs. and SS energy: 8.120 (S_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: 72 Temperature: 1.250000 Total energy: -2156.239813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.239813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.077443 (E_RNA) where: Base-Base interactions energy: -1448.919 where: short stacking energy: -596.823 Base-Backbone interact. energy: 2.222 local terms energy: -732.379885 where: bonds (distance) C4'-P energy: -155.017 bonds (distance) P-C4' energy: -160.382 flat angles C4'-P-C4' energy: -158.574 flat angles P-C4'-P energy: -95.738 tors. eta vs tors. theta energy: -162.669 Dist. restrs. and SS energy: 22.838 (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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2027.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.189728 (E_RNA) where: Base-Base interactions energy: -1307.844 where: short stacking energy: -552.518 Base-Backbone interact. energy: -1.182 local terms energy: -741.163195 where: bonds (distance) C4'-P energy: -175.615 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -157.730 flat angles P-C4'-P energy: -84.787 tors. eta vs tors. theta energy: -175.976 Dist. restrs. and SS energy: 22.488 (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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1860.598996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.598996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.428939 (E_RNA) where: Base-Base interactions energy: -1316.023 where: short stacking energy: -534.814 Base-Backbone interact. energy: 0.444 local terms energy: -567.850191 where: bonds (distance) C4'-P energy: -120.194 bonds (distance) P-C4' energy: -129.357 flat angles C4'-P-C4' energy: -137.553 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -121.808 Dist. restrs. and SS energy: 22.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -3186.757308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.757308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3194.363183 (E_RNA) where: Base-Base interactions energy: -2182.061 where: short stacking energy: -892.116 Base-Backbone interact. energy: -2.859 local terms energy: -1009.442827 where: bonds (distance) C4'-P energy: -197.625 bonds (distance) P-C4' energy: -181.447 flat angles C4'-P-C4' energy: -207.117 flat angles P-C4'-P energy: -137.028 tors. eta vs tors. theta energy: -286.226 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -3100.684034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.684034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.260681 (E_RNA) where: Base-Base interactions energy: -2113.107 where: short stacking energy: -860.889 Base-Backbone interact. energy: -0.749 local terms energy: -995.404412 where: bonds (distance) C4'-P energy: -187.454 bonds (distance) P-C4' energy: -179.186 flat angles C4'-P-C4' energy: -202.867 flat angles P-C4'-P energy: -142.425 tors. eta vs tors. theta energy: -283.473 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2921.245963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.245963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.195883 (E_RNA) where: Base-Base interactions energy: -1971.833 where: short stacking energy: -812.037 Base-Backbone interact. energy: -2.400 local terms energy: -951.963156 where: bonds (distance) C4'-P energy: -168.335 bonds (distance) P-C4' energy: -185.941 flat angles C4'-P-C4' energy: -210.196 flat angles P-C4'-P energy: -126.324 tors. eta vs tors. theta energy: -261.168 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2846.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.107821 (E_RNA) where: Base-Base interactions energy: -1904.412 where: short stacking energy: -786.539 Base-Backbone interact. energy: -4.477 local terms energy: -943.218138 where: bonds (distance) C4'-P energy: -185.824 bonds (distance) P-C4' energy: -169.591 flat angles C4'-P-C4' energy: -185.423 flat angles P-C4'-P energy: -137.664 tors. eta vs tors. theta energy: -264.718 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2595.977945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.977945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.053091 (E_RNA) where: Base-Base interactions energy: -1782.527 where: short stacking energy: -729.087 Base-Backbone interact. energy: -6.064 local terms energy: -819.461675 where: bonds (distance) C4'-P energy: -151.112 bonds (distance) P-C4' energy: -171.713 flat angles C4'-P-C4' energy: -163.171 flat angles P-C4'-P energy: -105.345 tors. eta vs tors. theta energy: -228.120 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2501.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.835287 (E_RNA) where: Base-Base interactions energy: -1695.645 where: short stacking energy: -672.451 Base-Backbone interact. energy: -2.432 local terms energy: -809.758077 where: bonds (distance) C4'-P energy: -150.148 bonds (distance) P-C4' energy: -172.525 flat angles C4'-P-C4' energy: -176.732 flat angles P-C4'-P energy: -99.622 tors. eta vs tors. theta energy: -210.730 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2427.278766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.278766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.640859 (E_RNA) where: Base-Base interactions energy: -1645.793 where: short stacking energy: -679.836 Base-Backbone interact. energy: 2.519 local terms energy: -793.366856 where: bonds (distance) C4'-P energy: -172.142 bonds (distance) P-C4' energy: -157.264 flat angles C4'-P-C4' energy: -169.775 flat angles P-C4'-P energy: -91.937 tors. eta vs tors. theta energy: -202.249 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2187.051225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.051225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.096491 (E_RNA) where: Base-Base interactions energy: -1461.411 where: short stacking energy: -597.029 Base-Backbone interact. energy: 6.246 local terms energy: -753.931305 where: bonds (distance) C4'-P energy: -169.673 bonds (distance) P-C4' energy: -154.924 flat angles C4'-P-C4' energy: -158.992 flat angles P-C4'-P energy: -105.996 tors. eta vs tors. theta energy: -164.346 Dist. restrs. and SS energy: 22.045 (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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1996.230261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.230261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.203155 (E_RNA) where: Base-Base interactions energy: -1346.097 where: short stacking energy: -534.954 Base-Backbone interact. energy: 0.395 local terms energy: -677.501138 where: bonds (distance) C4'-P energy: -142.174 bonds (distance) P-C4' energy: -135.816 flat angles C4'-P-C4' energy: -162.930 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -141.445 Dist. restrs. and SS energy: 26.973 (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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1884.253879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.253879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.202717 (E_RNA) where: Base-Base interactions energy: -1322.784 where: short stacking energy: -562.267 Base-Backbone interact. energy: -3.249 local terms energy: -586.169834 where: bonds (distance) C4'-P energy: -122.970 bonds (distance) P-C4' energy: -115.320 flat angles C4'-P-C4' energy: -130.564 flat angles P-C4'-P energy: -82.862 tors. eta vs tors. theta energy: -134.455 Dist. restrs. and SS energy: 27.949 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -3150.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.070744 (E_RNA) where: Base-Base interactions energy: -2127.408 where: short stacking energy: -903.730 Base-Backbone interact. energy: -3.456 local terms energy: -1025.206433 where: bonds (distance) C4'-P energy: -194.613 bonds (distance) P-C4' energy: -187.275 flat angles C4'-P-C4' energy: -219.230 flat angles P-C4'-P energy: -135.315 tors. eta vs tors. theta energy: -288.774 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -3076.925657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.925657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.597612 (E_RNA) where: Base-Base interactions energy: -2103.296 where: short stacking energy: -878.281 Base-Backbone interact. energy: -1.738 local terms energy: -980.563806 where: bonds (distance) C4'-P energy: -167.228 bonds (distance) P-C4' energy: -179.878 flat angles C4'-P-C4' energy: -203.563 flat angles P-C4'-P energy: -141.629 tors. eta vs tors. theta energy: -288.266 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2907.960038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.960038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.251091 (E_RNA) where: Base-Base interactions energy: -1980.356 where: short stacking energy: -852.167 Base-Backbone interact. energy: -1.005 local terms energy: -929.889580 where: bonds (distance) C4'-P energy: -169.666 bonds (distance) P-C4' energy: -159.987 flat angles C4'-P-C4' energy: -201.672 flat angles P-C4'-P energy: -125.438 tors. eta vs tors. theta energy: -273.127 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2842.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.946352 (E_RNA) where: Base-Base interactions energy: -1972.170 where: short stacking energy: -811.320 Base-Backbone interact. energy: -2.355 local terms energy: -871.421160 where: bonds (distance) C4'-P energy: -148.371 bonds (distance) P-C4' energy: -155.141 flat angles C4'-P-C4' energy: -180.201 flat angles P-C4'-P energy: -125.315 tors. eta vs tors. theta energy: -262.393 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2623.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.567522 (E_RNA) where: Base-Base interactions energy: -1816.637 where: short stacking energy: -745.841 Base-Backbone interact. energy: 4.814 local terms energy: -827.745044 where: bonds (distance) C4'-P energy: -146.563 bonds (distance) P-C4' energy: -161.755 flat angles C4'-P-C4' energy: -175.164 flat angles P-C4'-P energy: -101.632 tors. eta vs tors. theta energy: -242.631 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2497.934793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.934793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.507989 (E_RNA) where: Base-Base interactions energy: -1688.075 where: short stacking energy: -712.413 Base-Backbone interact. energy: -1.935 local terms energy: -815.498422 where: bonds (distance) C4'-P energy: -160.048 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -177.531 flat angles P-C4'-P energy: -93.370 tors. eta vs tors. theta energy: -218.869 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2425.214925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.214925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.954494 (E_RNA) where: Base-Base interactions energy: -1643.401 where: short stacking energy: -660.174 Base-Backbone interact. energy: -3.414 local terms energy: -789.139061 where: bonds (distance) C4'-P energy: -167.449 bonds (distance) P-C4' energy: -147.575 flat angles C4'-P-C4' energy: -181.940 flat angles P-C4'-P energy: -100.508 tors. eta vs tors. theta energy: -191.667 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2215.249622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.249622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.384518 (E_RNA) where: Base-Base interactions energy: -1493.701 where: short stacking energy: -587.090 Base-Backbone interact. energy: -4.601 local terms energy: -729.083222 where: bonds (distance) C4'-P energy: -141.083 bonds (distance) P-C4' energy: -134.755 flat angles C4'-P-C4' energy: -173.814 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -180.691 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2030.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.372471 (E_RNA) where: Base-Base interactions energy: -1390.279 where: short stacking energy: -556.936 Base-Backbone interact. energy: -1.677 local terms energy: -668.416550 where: bonds (distance) C4'-P energy: -143.110 bonds (distance) P-C4' energy: -127.164 flat angles C4'-P-C4' energy: -157.301 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -152.862 Dist. restrs. and SS energy: 29.894 (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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1887.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.360245 (E_RNA) where: Base-Base interactions energy: -1300.925 where: short stacking energy: -521.900 Base-Backbone interact. energy: -3.546 local terms energy: -609.890026 where: bonds (distance) C4'-P energy: -123.455 bonds (distance) P-C4' energy: -137.804 flat angles C4'-P-C4' energy: -150.983 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -112.501 Dist. restrs. and SS energy: 27.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -3193.531822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.531822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.422868 (E_RNA) where: Base-Base interactions energy: -2202.822 where: short stacking energy: -903.772 Base-Backbone interact. energy: -2.237 local terms energy: -991.364662 where: bonds (distance) C4'-P energy: -177.190 bonds (distance) P-C4' energy: -173.268 flat angles C4'-P-C4' energy: -213.089 flat angles P-C4'-P energy: -136.891 tors. eta vs tors. theta energy: -290.927 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -3098.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.353108 (E_RNA) where: Base-Base interactions energy: -2108.329 where: short stacking energy: -903.255 Base-Backbone interact. energy: 0.166 local terms energy: -999.189770 where: bonds (distance) C4'-P energy: -186.025 bonds (distance) P-C4' energy: -182.956 flat angles C4'-P-C4' energy: -207.509 flat angles P-C4'-P energy: -124.436 tors. eta vs tors. theta energy: -298.264 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2968.700123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.700123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.923361 (E_RNA) where: Base-Base interactions energy: -2008.341 where: short stacking energy: -850.432 Base-Backbone interact. energy: -1.363 local terms energy: -962.218898 where: bonds (distance) C4'-P energy: -167.344 bonds (distance) P-C4' energy: -172.990 flat angles C4'-P-C4' energy: -213.763 flat angles P-C4'-P energy: -136.636 tors. eta vs tors. theta energy: -271.486 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2868.757198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.757198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.261373 (E_RNA) where: Base-Base interactions energy: -1989.762 where: short stacking energy: -843.145 Base-Backbone interact. energy: -0.482 local terms energy: -883.016998 where: bonds (distance) C4'-P energy: -160.034 bonds (distance) P-C4' energy: -146.862 flat angles C4'-P-C4' energy: -183.371 flat angles P-C4'-P energy: -122.499 tors. eta vs tors. theta energy: -270.251 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2605.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.330670 (E_RNA) where: Base-Base interactions energy: -1768.475 where: short stacking energy: -734.391 Base-Backbone interact. energy: -0.939 local terms energy: -851.916552 where: bonds (distance) C4'-P energy: -147.133 bonds (distance) P-C4' energy: -178.223 flat angles C4'-P-C4' energy: -178.276 flat angles P-C4'-P energy: -118.583 tors. eta vs tors. theta energy: -229.701 Dist. restrs. and SS energy: 15.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2543.786063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.786063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.417721 (E_RNA) where: Base-Base interactions energy: -1724.315 where: short stacking energy: -710.104 Base-Backbone interact. energy: 0.762 local terms energy: -828.865124 where: bonds (distance) C4'-P energy: -140.298 bonds (distance) P-C4' energy: -170.264 flat angles C4'-P-C4' energy: -186.742 flat angles P-C4'-P energy: -103.831 tors. eta vs tors. theta energy: -227.731 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2413.576013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.576013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.092905 (E_RNA) where: Base-Base interactions energy: -1626.324 where: short stacking energy: -653.946 Base-Backbone interact. energy: -1.815 local terms energy: -795.954101 where: bonds (distance) C4'-P energy: -142.648 bonds (distance) P-C4' energy: -161.982 flat angles C4'-P-C4' energy: -170.207 flat angles P-C4'-P energy: -119.971 tors. eta vs tors. theta energy: -201.146 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2257.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.479805 (E_RNA) where: Base-Base interactions energy: -1529.756 where: short stacking energy: -637.115 Base-Backbone interact. energy: -2.667 local terms energy: -746.056919 where: bonds (distance) C4'-P energy: -155.379 bonds (distance) P-C4' energy: -150.948 flat angles C4'-P-C4' energy: -167.919 flat angles P-C4'-P energy: -107.070 tors. eta vs tors. theta energy: -164.741 Dist. restrs. and SS energy: 21.158 (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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1988.871070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.871070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.947846 (E_RNA) where: Base-Base interactions energy: -1364.687 where: short stacking energy: -563.363 Base-Backbone interact. energy: -2.726 local terms energy: -644.535613 where: bonds (distance) C4'-P energy: -113.265 bonds (distance) P-C4' energy: -142.791 flat angles C4'-P-C4' energy: -151.316 flat angles P-C4'-P energy: -97.749 tors. eta vs tors. theta energy: -139.415 Dist. restrs. and SS energy: 23.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1959.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.218192 (E_RNA) where: Base-Base interactions energy: -1294.891 where: short stacking energy: -549.412 Base-Backbone interact. energy: 3.499 local terms energy: -697.825713 where: bonds (distance) C4'-P energy: -143.707 bonds (distance) P-C4' energy: -162.609 flat angles C4'-P-C4' energy: -138.366 flat angles P-C4'-P energy: -98.956 tors. eta vs tors. theta energy: -154.187 Dist. restrs. and SS energy: 29.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -3202.017423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.017423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.358050 (E_RNA) where: Base-Base interactions energy: -2239.737 where: short stacking energy: -902.310 Base-Backbone interact. energy: -2.289 local terms energy: -963.331818 where: bonds (distance) C4'-P energy: -165.703 bonds (distance) P-C4' energy: -168.274 flat angles C4'-P-C4' energy: -212.825 flat angles P-C4'-P energy: -134.646 tors. eta vs tors. theta energy: -281.885 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -3074.113864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.113864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.813765 (E_RNA) where: Base-Base interactions energy: -2079.272 where: short stacking energy: -876.176 Base-Backbone interact. energy: -4.140 local terms energy: -999.402032 where: bonds (distance) C4'-P energy: -190.830 bonds (distance) P-C4' energy: -170.815 flat angles C4'-P-C4' energy: -208.490 flat angles P-C4'-P energy: -142.761 tors. eta vs tors. theta energy: -286.507 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2908.915046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.915046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.318117 (E_RNA) where: Base-Base interactions energy: -1976.038 where: short stacking energy: -829.767 Base-Backbone interact. energy: -4.969 local terms energy: -931.311729 where: bonds (distance) C4'-P energy: -149.201 bonds (distance) P-C4' energy: -193.225 flat angles C4'-P-C4' energy: -198.231 flat angles P-C4'-P energy: -126.241 tors. eta vs tors. theta energy: -264.414 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2875.863623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.863623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.433502 (E_RNA) where: Base-Base interactions energy: -1959.295 where: short stacking energy: -857.495 Base-Backbone interact. energy: -2.452 local terms energy: -917.685728 where: bonds (distance) C4'-P energy: -163.639 bonds (distance) P-C4' energy: -170.290 flat angles C4'-P-C4' energy: -191.321 flat angles P-C4'-P energy: -112.668 tors. eta vs tors. theta energy: -279.768 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2638.203716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.203716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.523389 (E_RNA) where: Base-Base interactions energy: -1810.998 where: short stacking energy: -757.578 Base-Backbone interact. energy: -5.056 local terms energy: -826.470033 where: bonds (distance) C4'-P energy: -152.211 bonds (distance) P-C4' energy: -164.472 flat angles C4'-P-C4' energy: -168.352 flat angles P-C4'-P energy: -111.092 tors. eta vs tors. theta energy: -230.343 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2484.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.958033 (E_RNA) where: Base-Base interactions energy: -1714.664 where: short stacking energy: -692.193 Base-Backbone interact. energy: 1.821 local terms energy: -784.114752 where: bonds (distance) C4'-P energy: -160.305 bonds (distance) P-C4' energy: -139.557 flat angles C4'-P-C4' energy: -168.594 flat angles P-C4'-P energy: -109.981 tors. eta vs tors. theta energy: -205.678 Dist. restrs. and SS energy: 12.838 (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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2393.766377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.766377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.258990 (E_RNA) where: Base-Base interactions energy: -1620.179 where: short stacking energy: -671.518 Base-Backbone interact. energy: -0.891 local terms energy: -786.189428 where: bonds (distance) C4'-P energy: -157.507 bonds (distance) P-C4' energy: -150.978 flat angles C4'-P-C4' energy: -174.081 flat angles P-C4'-P energy: -100.301 tors. eta vs tors. theta energy: -203.323 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2249.195503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.195503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.716750 (E_RNA) where: Base-Base interactions energy: -1522.168 where: short stacking energy: -631.576 Base-Backbone interact. energy: -0.131 local terms energy: -748.417341 where: bonds (distance) C4'-P energy: -145.160 bonds (distance) P-C4' energy: -153.141 flat angles C4'-P-C4' energy: -172.159 flat angles P-C4'-P energy: -97.206 tors. eta vs tors. theta energy: -180.752 Dist. restrs. and SS energy: 21.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1996.764729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.764729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.069168 (E_RNA) where: Base-Base interactions energy: -1305.925 where: short stacking energy: -532.519 Base-Backbone interact. energy: -1.010 local terms energy: -708.133934 where: bonds (distance) C4'-P energy: -140.848 bonds (distance) P-C4' energy: -166.335 flat angles C4'-P-C4' energy: -140.989 flat angles P-C4'-P energy: -102.991 tors. eta vs tors. theta energy: -156.971 Dist. restrs. and SS energy: 18.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1824.512634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.512634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.954924 (E_RNA) where: Base-Base interactions energy: -1209.257 where: short stacking energy: -449.842 Base-Backbone interact. energy: -3.187 local terms energy: -643.510798 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -148.502 flat angles C4'-P-C4' energy: -140.329 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -112.488 Dist. restrs. and SS energy: 31.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -3218.231227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.231227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.015176 (E_RNA) where: Base-Base interactions energy: -2223.574 where: short stacking energy: -915.805 Base-Backbone interact. energy: 2.371 local terms energy: -1000.812125 where: bonds (distance) C4'-P energy: -173.321 bonds (distance) P-C4' energy: -193.766 flat angles C4'-P-C4' energy: -209.019 flat angles P-C4'-P energy: -131.473 tors. eta vs tors. theta energy: -293.233 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -3046.972864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.972864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.775902 (E_RNA) where: Base-Base interactions energy: -2088.313 where: short stacking energy: -855.976 Base-Backbone interact. energy: 0.114 local terms energy: -961.576784 where: bonds (distance) C4'-P energy: -164.079 bonds (distance) P-C4' energy: -199.184 flat angles C4'-P-C4' energy: -179.190 flat angles P-C4'-P energy: -139.275 tors. eta vs tors. theta energy: -279.849 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2930.414221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.414221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.263073 (E_RNA) where: Base-Base interactions energy: -1959.912 where: short stacking energy: -838.621 Base-Backbone interact. energy: 6.982 local terms energy: -981.332824 where: bonds (distance) C4'-P energy: -176.060 bonds (distance) P-C4' energy: -178.235 flat angles C4'-P-C4' energy: -209.799 flat angles P-C4'-P energy: -145.251 tors. eta vs tors. theta energy: -271.987 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2849.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.601849 (E_RNA) where: Base-Base interactions energy: -1933.869 where: short stacking energy: -798.683 Base-Backbone interact. energy: -3.778 local terms energy: -917.954870 where: bonds (distance) C4'-P energy: -180.757 bonds (distance) P-C4' energy: -168.574 flat angles C4'-P-C4' energy: -192.513 flat angles P-C4'-P energy: -122.483 tors. eta vs tors. theta energy: -253.628 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2661.634244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.634244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.858768 (E_RNA) where: Base-Base interactions energy: -1795.527 where: short stacking energy: -749.379 Base-Backbone interact. energy: -3.031 local terms energy: -867.301162 where: bonds (distance) C4'-P energy: -148.393 bonds (distance) P-C4' energy: -173.123 flat angles C4'-P-C4' energy: -190.496 flat angles P-C4'-P energy: -126.306 tors. eta vs tors. theta energy: -228.983 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2443.726859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.726859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.128435 (E_RNA) where: Base-Base interactions energy: -1638.781 where: short stacking energy: -670.011 Base-Backbone interact. energy: 1.023 local terms energy: -817.371143 where: bonds (distance) C4'-P energy: -164.684 bonds (distance) P-C4' energy: -148.750 flat angles C4'-P-C4' energy: -186.969 flat angles P-C4'-P energy: -116.304 tors. eta vs tors. theta energy: -200.665 Dist. restrs. and SS energy: 11.402 (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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2409.807839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.807839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.299450 (E_RNA) where: Base-Base interactions energy: -1699.933 where: short stacking energy: -682.724 Base-Backbone interact. energy: -1.594 local terms energy: -716.772330 where: bonds (distance) C4'-P energy: -99.234 bonds (distance) P-C4' energy: -131.133 flat angles C4'-P-C4' energy: -168.295 flat angles P-C4'-P energy: -119.710 tors. eta vs tors. theta energy: -198.400 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2236.810029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.075040 (E_RNA) where: Base-Base interactions energy: -1506.953 where: short stacking energy: -613.480 Base-Backbone interact. energy: -0.545 local terms energy: -741.576263 where: bonds (distance) C4'-P energy: -160.867 bonds (distance) P-C4' energy: -155.855 flat angles C4'-P-C4' energy: -158.765 flat angles P-C4'-P energy: -104.480 tors. eta vs tors. theta energy: -161.609 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2020.745650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.745650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.002164 (E_RNA) where: Base-Base interactions energy: -1391.967 where: short stacking energy: -547.251 Base-Backbone interact. energy: -3.583 local terms energy: -643.452005 where: bonds (distance) C4'-P energy: -121.657 bonds (distance) P-C4' energy: -144.375 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -87.317 tors. eta vs tors. theta energy: -146.628 Dist. restrs. and SS energy: 18.257 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1871.237145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.237145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.735846 (E_RNA) where: Base-Base interactions energy: -1292.400 where: short stacking energy: -504.498 Base-Backbone interact. energy: 0.815 local terms energy: -608.151292 where: bonds (distance) C4'-P energy: -131.475 bonds (distance) P-C4' energy: -146.399 flat angles C4'-P-C4' energy: -151.748 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -120.319 Dist. restrs. and SS energy: 28.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -3149.230636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.230636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.600000 (E_RNA) where: Base-Base interactions energy: -2177.770 where: short stacking energy: -903.434 Base-Backbone interact. energy: 4.609 local terms energy: -978.438189 where: bonds (distance) C4'-P energy: -187.810 bonds (distance) P-C4' energy: -181.045 flat angles C4'-P-C4' energy: -194.659 flat angles P-C4'-P energy: -138.132 tors. eta vs tors. theta energy: -276.792 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -3071.729648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.729648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.146487 (E_RNA) where: Base-Base interactions energy: -2112.473 where: short stacking energy: -898.995 Base-Backbone interact. energy: -4.149 local terms energy: -959.524876 where: bonds (distance) C4'-P energy: -166.255 bonds (distance) P-C4' energy: -154.051 flat angles C4'-P-C4' energy: -202.870 flat angles P-C4'-P energy: -145.989 tors. eta vs tors. theta energy: -290.361 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2915.054360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.054360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.600418 (E_RNA) where: Base-Base interactions energy: -1989.640 where: short stacking energy: -808.757 Base-Backbone interact. energy: 2.121 local terms energy: -930.081353 where: bonds (distance) C4'-P energy: -186.797 bonds (distance) P-C4' energy: -163.797 flat angles C4'-P-C4' energy: -195.601 flat angles P-C4'-P energy: -128.246 tors. eta vs tors. theta energy: -255.641 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2869.440343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.440343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.502133 (E_RNA) where: Base-Base interactions energy: -1953.665 where: short stacking energy: -854.901 Base-Backbone interact. energy: 1.019 local terms energy: -919.856106 where: bonds (distance) C4'-P energy: -169.575 bonds (distance) P-C4' energy: -164.084 flat angles C4'-P-C4' energy: -198.977 flat angles P-C4'-P energy: -120.210 tors. eta vs tors. theta energy: -267.010 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2661.305468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.305468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.696888 (E_RNA) where: Base-Base interactions energy: -1806.054 where: short stacking energy: -754.244 Base-Backbone interact. energy: -0.290 local terms energy: -860.353538 where: bonds (distance) C4'-P energy: -139.743 bonds (distance) P-C4' energy: -156.282 flat angles C4'-P-C4' energy: -186.784 flat angles P-C4'-P energy: -137.104 tors. eta vs tors. theta energy: -240.440 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2491.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.175043 (E_RNA) where: Base-Base interactions energy: -1708.683 where: short stacking energy: -695.930 Base-Backbone interact. energy: -0.248 local terms energy: -798.244088 where: bonds (distance) C4'-P energy: -171.675 bonds (distance) P-C4' energy: -153.587 flat angles C4'-P-C4' energy: -147.400 flat angles P-C4'-P energy: -118.208 tors. eta vs tors. theta energy: -207.375 Dist. restrs. and SS energy: 15.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2434.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.504405 (E_RNA) where: Base-Base interactions energy: -1627.457 where: short stacking energy: -677.381 Base-Backbone interact. energy: 2.803 local terms energy: -825.850994 where: bonds (distance) C4'-P energy: -158.258 bonds (distance) P-C4' energy: -173.593 flat angles C4'-P-C4' energy: -191.376 flat angles P-C4'-P energy: -105.522 tors. eta vs tors. theta energy: -197.101 Dist. restrs. and SS energy: 15.914 (S_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: 78 Temperature: 1.250000 Total energy: -2228.935861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.935861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.075382 (E_RNA) where: Base-Base interactions energy: -1508.008 where: short stacking energy: -627.165 Base-Backbone interact. energy: -3.103 local terms energy: -740.964395 where: bonds (distance) C4'-P energy: -146.624 bonds (distance) P-C4' energy: -166.885 flat angles C4'-P-C4' energy: -152.923 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -180.882 Dist. restrs. and SS energy: 23.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2074.921252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.921252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.361814 (E_RNA) where: Base-Base interactions energy: -1428.028 where: short stacking energy: -574.435 Base-Backbone interact. energy: -0.328 local terms energy: -661.005893 where: bonds (distance) C4'-P energy: -126.234 bonds (distance) P-C4' energy: -150.337 flat angles C4'-P-C4' energy: -155.400 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -155.806 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1889.173258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.173258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.606548 (E_RNA) where: Base-Base interactions energy: -1258.327 where: short stacking energy: -509.579 Base-Backbone interact. energy: 5.157 local terms energy: -653.436994 where: bonds (distance) C4'-P energy: -133.486 bonds (distance) P-C4' energy: -141.052 flat angles C4'-P-C4' energy: -130.211 flat angles P-C4'-P energy: -114.523 tors. eta vs tors. theta energy: -134.166 Dist. restrs. and SS energy: 17.433 (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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -3176.334460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.334460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.598611 (E_RNA) where: Base-Base interactions energy: -2199.896 where: short stacking energy: -911.244 Base-Backbone interact. energy: 1.017 local terms energy: -980.719667 where: bonds (distance) C4'-P energy: -181.124 bonds (distance) P-C4' energy: -182.005 flat angles C4'-P-C4' energy: -196.569 flat angles P-C4'-P energy: -142.187 tors. eta vs tors. theta energy: -278.834 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -3060.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.525365 (E_RNA) where: Base-Base interactions energy: -2109.789 where: short stacking energy: -894.423 Base-Backbone interact. energy: -3.710 local terms energy: -952.026646 where: bonds (distance) C4'-P energy: -169.943 bonds (distance) P-C4' energy: -161.213 flat angles C4'-P-C4' energy: -200.505 flat angles P-C4'-P energy: -134.923 tors. eta vs tors. theta energy: -285.442 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2922.341089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.341089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.543913 (E_RNA) where: Base-Base interactions energy: -2003.818 where: short stacking energy: -829.856 Base-Backbone interact. energy: -4.216 local terms energy: -918.509831 where: bonds (distance) C4'-P energy: -166.658 bonds (distance) P-C4' energy: -182.019 flat angles C4'-P-C4' energy: -187.664 flat angles P-C4'-P energy: -119.359 tors. eta vs tors. theta energy: -262.811 Dist. restrs. and SS energy: 4.203 (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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2869.116062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.116062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.823394 (E_RNA) where: Base-Base interactions energy: -1982.303 where: short stacking energy: -829.437 Base-Backbone interact. energy: -4.374 local terms energy: -884.146590 where: bonds (distance) C4'-P energy: -161.810 bonds (distance) P-C4' energy: -151.799 flat angles C4'-P-C4' energy: -198.211 flat angles P-C4'-P energy: -115.897 tors. eta vs tors. theta energy: -256.429 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2677.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.793230 (E_RNA) where: Base-Base interactions energy: -1818.491 where: short stacking energy: -776.180 Base-Backbone interact. energy: -0.309 local terms energy: -866.992590 where: bonds (distance) C4'-P energy: -158.762 bonds (distance) P-C4' energy: -159.759 flat angles C4'-P-C4' energy: -191.953 flat angles P-C4'-P energy: -122.642 tors. eta vs tors. theta energy: -233.877 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2462.586016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.586016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.542506 (E_RNA) where: Base-Base interactions energy: -1680.044 where: short stacking energy: -684.862 Base-Backbone interact. energy: -3.229 local terms energy: -802.269981 where: bonds (distance) C4'-P energy: -156.190 bonds (distance) P-C4' energy: -158.686 flat angles C4'-P-C4' energy: -174.527 flat angles P-C4'-P energy: -111.286 tors. eta vs tors. theta energy: -201.582 Dist. restrs. and SS energy: 22.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2388.159633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.159633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.646065 (E_RNA) where: Base-Base interactions energy: -1610.629 where: short stacking energy: -668.114 Base-Backbone interact. energy: -0.101 local terms energy: -790.916590 where: bonds (distance) C4'-P energy: -157.982 bonds (distance) P-C4' energy: -153.561 flat angles C4'-P-C4' energy: -176.945 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -212.890 Dist. restrs. and SS energy: 13.486 (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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2289.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.412670 (E_RNA) where: Base-Base interactions energy: -1520.392 where: short stacking energy: -621.375 Base-Backbone interact. energy: -0.838 local terms energy: -790.182652 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -159.850 flat angles C4'-P-C4' energy: -191.470 flat angles P-C4'-P energy: -117.231 tors. eta vs tors. theta energy: -188.314 Dist. restrs. and SS energy: 21.930 (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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2118.160112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.160112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.650144 (E_RNA) where: Base-Base interactions energy: -1415.812 where: short stacking energy: -583.896 Base-Backbone interact. energy: 0.342 local terms energy: -721.179793 where: bonds (distance) C4'-P energy: -156.481 bonds (distance) P-C4' energy: -153.863 flat angles C4'-P-C4' energy: -160.895 flat angles P-C4'-P energy: -83.021 tors. eta vs tors. theta energy: -166.920 Dist. restrs. and SS energy: 18.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1881.512758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.512758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.720992 (E_RNA) where: Base-Base interactions energy: -1283.172 where: short stacking energy: -502.342 Base-Backbone interact. energy: 3.661 local terms energy: -625.209862 where: bonds (distance) C4'-P energy: -139.820 bonds (distance) P-C4' energy: -123.948 flat angles C4'-P-C4' energy: -136.399 flat angles P-C4'-P energy: -85.809 tors. eta vs tors. theta energy: -139.235 Dist. restrs. and SS energy: 23.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -3209.568166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3209.568166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3215.131668 (E_RNA) where: Base-Base interactions energy: -2207.461 where: short stacking energy: -914.170 Base-Backbone interact. energy: 1.513 local terms energy: -1009.183005 where: bonds (distance) C4'-P energy: -192.287 bonds (distance) P-C4' energy: -187.426 flat angles C4'-P-C4' energy: -204.939 flat angles P-C4'-P energy: -133.861 tors. eta vs tors. theta energy: -290.670 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -3116.718911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.718911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.166259 (E_RNA) where: Base-Base interactions energy: -2141.756 where: short stacking energy: -896.955 Base-Backbone interact. energy: -2.965 local terms energy: -975.445739 where: bonds (distance) C4'-P energy: -182.766 bonds (distance) P-C4' energy: -169.131 flat angles C4'-P-C4' energy: -209.380 flat angles P-C4'-P energy: -125.051 tors. eta vs tors. theta energy: -289.117 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2928.695148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.695148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.032727 (E_RNA) where: Base-Base interactions energy: -1987.038 where: short stacking energy: -804.211 Base-Backbone interact. energy: -4.074 local terms energy: -939.920647 where: bonds (distance) C4'-P energy: -170.629 bonds (distance) P-C4' energy: -180.660 flat angles C4'-P-C4' energy: -190.951 flat angles P-C4'-P energy: -143.063 tors. eta vs tors. theta energy: -254.618 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2879.044775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.044775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.443040 (E_RNA) where: Base-Base interactions energy: -1940.300 where: short stacking energy: -811.439 Base-Backbone interact. energy: -2.514 local terms energy: -939.629005 where: bonds (distance) C4'-P energy: -160.820 bonds (distance) P-C4' energy: -181.290 flat angles C4'-P-C4' energy: -197.142 flat angles P-C4'-P energy: -131.699 tors. eta vs tors. theta energy: -268.677 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2659.719684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.719684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.210905 (E_RNA) where: Base-Base interactions energy: -1801.693 where: short stacking energy: -742.260 Base-Backbone interact. energy: -3.432 local terms energy: -859.085981 where: bonds (distance) C4'-P energy: -165.060 bonds (distance) P-C4' energy: -173.315 flat angles C4'-P-C4' energy: -174.939 flat angles P-C4'-P energy: -117.498 tors. eta vs tors. theta energy: -228.274 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2514.154897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.154897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.359062 (E_RNA) where: Base-Base interactions energy: -1744.837 where: short stacking energy: -720.151 Base-Backbone interact. energy: -0.958 local terms energy: -782.564302 where: bonds (distance) C4'-P energy: -142.229 bonds (distance) P-C4' energy: -139.885 flat angles C4'-P-C4' energy: -183.480 flat angles P-C4'-P energy: -96.189 tors. eta vs tors. theta energy: -220.781 Dist. restrs. and SS energy: 14.204 (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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2427.940426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.940426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.732142 (E_RNA) where: Base-Base interactions energy: -1667.906 where: short stacking energy: -672.220 Base-Backbone interact. energy: 1.639 local terms energy: -769.464497 where: bonds (distance) C4'-P energy: -150.348 bonds (distance) P-C4' energy: -151.130 flat angles C4'-P-C4' energy: -169.676 flat angles P-C4'-P energy: -90.933 tors. eta vs tors. theta energy: -207.377 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2237.039226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.039226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.479909 (E_RNA) where: Base-Base interactions energy: -1510.509 where: short stacking energy: -608.319 Base-Backbone interact. energy: -0.793 local terms energy: -746.178480 where: bonds (distance) C4'-P energy: -127.862 bonds (distance) P-C4' energy: -150.240 flat angles C4'-P-C4' energy: -171.526 flat angles P-C4'-P energy: -116.492 tors. eta vs tors. theta energy: -180.059 Dist. restrs. and SS energy: 20.441 (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: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2154.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.414175 (E_RNA) where: Base-Base interactions energy: -1439.272 where: short stacking energy: -564.527 Base-Backbone interact. energy: 0.437 local terms energy: -725.578941 where: bonds (distance) C4'-P energy: -152.628 bonds (distance) P-C4' energy: -142.204 flat angles C4'-P-C4' energy: -149.925 flat angles P-C4'-P energy: -111.577 tors. eta vs tors. theta energy: -169.245 Dist. restrs. and SS energy: 9.768 (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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1904.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.870285 (E_RNA) where: Base-Base interactions energy: -1308.662 where: short stacking energy: -495.752 Base-Backbone interact. energy: 0.784 local terms energy: -625.991878 where: bonds (distance) C4'-P energy: -116.188 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -160.644 flat angles P-C4'-P energy: -88.968 tors. eta vs tors. theta energy: -128.462 Dist. restrs. and SS energy: 29.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -3188.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.274937 (E_RNA) where: Base-Base interactions energy: -2216.828 where: short stacking energy: -919.868 Base-Backbone interact. energy: -5.553 local terms energy: -973.893355 where: bonds (distance) C4'-P energy: -184.889 bonds (distance) P-C4' energy: -184.751 flat angles C4'-P-C4' energy: -193.284 flat angles P-C4'-P energy: -128.420 tors. eta vs tors. theta energy: -282.548 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -3020.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.129838 (E_RNA) where: Base-Base interactions energy: -2032.601 where: short stacking energy: -859.909 Base-Backbone interact. energy: -1.826 local terms energy: -988.702331 where: bonds (distance) C4'-P energy: -176.801 bonds (distance) P-C4' energy: -166.493 flat angles C4'-P-C4' energy: -207.043 flat angles P-C4'-P energy: -151.339 tors. eta vs tors. theta energy: -287.025 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2914.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.867474 (E_RNA) where: Base-Base interactions energy: -1972.161 where: short stacking energy: -820.298 Base-Backbone interact. energy: -1.273 local terms energy: -946.433007 where: bonds (distance) C4'-P energy: -176.165 bonds (distance) P-C4' energy: -163.838 flat angles C4'-P-C4' energy: -203.274 flat angles P-C4'-P energy: -128.412 tors. eta vs tors. theta energy: -274.744 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2909.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.060943 (E_RNA) where: Base-Base interactions energy: -2007.621 where: short stacking energy: -861.761 Base-Backbone interact. energy: -1.471 local terms energy: -906.968896 where: bonds (distance) C4'-P energy: -158.818 bonds (distance) P-C4' energy: -166.681 flat angles C4'-P-C4' energy: -188.738 flat angles P-C4'-P energy: -127.045 tors. eta vs tors. theta energy: -265.686 Dist. restrs. and SS energy: 6.718 (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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2679.407038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.407038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.048484 (E_RNA) where: Base-Base interactions energy: -1814.732 where: short stacking energy: -760.254 Base-Backbone interact. energy: -0.415 local terms energy: -872.900802 where: bonds (distance) C4'-P energy: -141.070 bonds (distance) P-C4' energy: -184.757 flat angles C4'-P-C4' energy: -189.532 flat angles P-C4'-P energy: -121.156 tors. eta vs tors. theta energy: -236.387 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2521.181968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.644243 (E_RNA) where: Base-Base interactions energy: -1694.679 where: short stacking energy: -699.715 Base-Backbone interact. energy: 1.685 local terms energy: -845.650369 where: bonds (distance) C4'-P energy: -156.049 bonds (distance) P-C4' energy: -165.824 flat angles C4'-P-C4' energy: -183.354 flat angles P-C4'-P energy: -129.336 tors. eta vs tors. theta energy: -211.086 Dist. restrs. and SS energy: 17.462 (S_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: 81 Temperature: 1.200000 Total energy: -2465.834329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.834329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.008543 (E_RNA) where: Base-Base interactions energy: -1669.383 where: short stacking energy: -662.149 Base-Backbone interact. energy: -3.954 local terms energy: -802.671451 where: bonds (distance) C4'-P energy: -147.695 bonds (distance) P-C4' energy: -187.014 flat angles C4'-P-C4' energy: -164.337 flat angles P-C4'-P energy: -102.813 tors. eta vs tors. theta energy: -200.813 Dist. restrs. and SS energy: 10.174 (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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2217.442793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.442793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.323538 (E_RNA) where: Base-Base interactions energy: -1475.560 where: short stacking energy: -597.634 Base-Backbone interact. energy: -1.122 local terms energy: -759.641333 where: bonds (distance) C4'-P energy: -147.343 bonds (distance) P-C4' energy: -166.675 flat angles C4'-P-C4' energy: -162.114 flat angles P-C4'-P energy: -108.182 tors. eta vs tors. theta energy: -175.328 Dist. restrs. and SS energy: 18.881 (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: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2091.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.323578 (E_RNA) where: Base-Base interactions energy: -1436.594 where: short stacking energy: -570.901 Base-Backbone interact. energy: -0.657 local terms energy: -668.072711 where: bonds (distance) C4'-P energy: -127.320 bonds (distance) P-C4' energy: -134.865 flat angles C4'-P-C4' energy: -148.337 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -148.618 Dist. restrs. and SS energy: 13.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1885.669193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.669193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.393492 (E_RNA) where: Base-Base interactions energy: -1232.135 where: short stacking energy: -499.331 Base-Backbone interact. energy: -3.710 local terms energy: -688.548186 where: bonds (distance) C4'-P energy: -142.064 bonds (distance) P-C4' energy: -154.170 flat angles C4'-P-C4' energy: -159.048 flat angles P-C4'-P energy: -85.011 tors. eta vs tors. theta energy: -148.256 Dist. restrs. and SS energy: 38.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -3184.579789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.579789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.138380 (E_RNA) where: Base-Base interactions energy: -2190.353 where: short stacking energy: -915.519 Base-Backbone interact. energy: -2.304 local terms energy: -997.481291 where: bonds (distance) C4'-P energy: -176.754 bonds (distance) P-C4' energy: -183.893 flat angles C4'-P-C4' energy: -211.260 flat angles P-C4'-P energy: -148.479 tors. eta vs tors. theta energy: -277.096 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -3017.976620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.976620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.661544 (E_RNA) where: Base-Base interactions energy: -2052.017 where: short stacking energy: -889.291 Base-Backbone interact. energy: -4.122 local terms energy: -964.522124 where: bonds (distance) C4'-P energy: -152.161 bonds (distance) P-C4' energy: -179.541 flat angles C4'-P-C4' energy: -205.349 flat angles P-C4'-P energy: -138.910 tors. eta vs tors. theta energy: -288.561 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2903.988510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.988510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.935560 (E_RNA) where: Base-Base interactions energy: -1989.716 where: short stacking energy: -846.652 Base-Backbone interact. energy: -0.675 local terms energy: -916.545301 where: bonds (distance) C4'-P energy: -160.531 bonds (distance) P-C4' energy: -167.704 flat angles C4'-P-C4' energy: -198.680 flat angles P-C4'-P energy: -119.628 tors. eta vs tors. theta energy: -270.002 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2886.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.140192 (E_RNA) where: Base-Base interactions energy: -1952.634 where: short stacking energy: -832.821 Base-Backbone interact. energy: -0.384 local terms energy: -937.122022 where: bonds (distance) C4'-P energy: -164.504 bonds (distance) P-C4' energy: -167.333 flat angles C4'-P-C4' energy: -209.956 flat angles P-C4'-P energy: -126.663 tors. eta vs tors. theta energy: -268.667 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2639.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.148009 (E_RNA) where: Base-Base interactions energy: -1760.214 where: short stacking energy: -737.372 Base-Backbone interact. energy: -0.533 local terms energy: -884.400704 where: bonds (distance) C4'-P energy: -170.670 bonds (distance) P-C4' energy: -166.161 flat angles C4'-P-C4' energy: -180.700 flat angles P-C4'-P energy: -139.311 tors. eta vs tors. theta energy: -227.558 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2529.816543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.816543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.460959 (E_RNA) where: Base-Base interactions energy: -1733.806 where: short stacking energy: -725.522 Base-Backbone interact. energy: 6.438 local terms energy: -819.093072 where: bonds (distance) C4'-P energy: -149.949 bonds (distance) P-C4' energy: -163.101 flat angles C4'-P-C4' energy: -175.466 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -233.143 Dist. restrs. and SS energy: 16.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2455.782026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.782026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.523467 (E_RNA) where: Base-Base interactions energy: -1681.759 where: short stacking energy: -695.553 Base-Backbone interact. energy: -2.221 local terms energy: -783.543951 where: bonds (distance) C4'-P energy: -161.371 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -165.065 flat angles P-C4'-P energy: -100.292 tors. eta vs tors. theta energy: -214.872 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2269.068458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.630080 (E_RNA) where: Base-Base interactions energy: -1550.751 where: short stacking energy: -655.146 Base-Backbone interact. energy: -1.176 local terms energy: -733.703508 where: bonds (distance) C4'-P energy: -118.011 bonds (distance) P-C4' energy: -157.251 flat angles C4'-P-C4' energy: -159.458 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -202.609 Dist. restrs. and SS energy: 16.562 (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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2139.656177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.656177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.374458 (E_RNA) where: Base-Base interactions energy: -1464.825 where: short stacking energy: -588.046 Base-Backbone interact. energy: -5.284 local terms energy: -688.265552 where: bonds (distance) C4'-P energy: -126.823 bonds (distance) P-C4' energy: -151.917 flat angles C4'-P-C4' energy: -142.692 flat angles P-C4'-P energy: -105.995 tors. eta vs tors. theta energy: -160.838 Dist. restrs. and SS energy: 18.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1985.338040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.338040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.364950 (E_RNA) where: Base-Base interactions energy: -1335.564 where: short stacking energy: -542.305 Base-Backbone interact. energy: -2.472 local terms energy: -673.328334 where: bonds (distance) C4'-P energy: -147.417 bonds (distance) P-C4' energy: -119.908 flat angles C4'-P-C4' energy: -146.408 flat angles P-C4'-P energy: -92.046 tors. eta vs tors. theta energy: -167.551 Dist. restrs. and SS energy: 26.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -3182.776750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.776750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.889180 (E_RNA) where: Base-Base interactions energy: -2212.574 where: short stacking energy: -912.121 Base-Backbone interact. energy: -3.052 local terms energy: -973.262380 where: bonds (distance) C4'-P energy: -177.826 bonds (distance) P-C4' energy: -180.593 flat angles C4'-P-C4' energy: -212.022 flat angles P-C4'-P energy: -121.925 tors. eta vs tors. theta energy: -280.896 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -3013.887604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.887604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.482210 (E_RNA) where: Base-Base interactions energy: -2034.409 where: short stacking energy: -908.182 Base-Backbone interact. energy: -1.025 local terms energy: -982.048241 where: bonds (distance) C4'-P energy: -169.891 bonds (distance) P-C4' energy: -167.908 flat angles C4'-P-C4' energy: -209.497 flat angles P-C4'-P energy: -138.930 tors. eta vs tors. theta energy: -295.822 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2927.753535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.753535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.535293 (E_RNA) where: Base-Base interactions energy: -1991.250 where: short stacking energy: -809.460 Base-Backbone interact. energy: -0.731 local terms energy: -941.553950 where: bonds (distance) C4'-P energy: -180.888 bonds (distance) P-C4' energy: -156.630 flat angles C4'-P-C4' energy: -207.337 flat angles P-C4'-P energy: -136.221 tors. eta vs tors. theta energy: -260.479 Dist. restrs. and SS energy: 5.782 (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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2845.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.810948 (E_RNA) where: Base-Base interactions energy: -1923.736 where: short stacking energy: -810.251 Base-Backbone interact. energy: -4.043 local terms energy: -923.032119 where: bonds (distance) C4'-P energy: -168.901 bonds (distance) P-C4' energy: -166.268 flat angles C4'-P-C4' energy: -198.126 flat angles P-C4'-P energy: -128.883 tors. eta vs tors. theta energy: -260.854 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2699.203546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.203546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.545378 (E_RNA) where: Base-Base interactions energy: -1843.215 where: short stacking energy: -760.529 Base-Backbone interact. energy: -1.436 local terms energy: -861.894550 where: bonds (distance) C4'-P energy: -157.023 bonds (distance) P-C4' energy: -169.764 flat angles C4'-P-C4' energy: -170.837 flat angles P-C4'-P energy: -123.039 tors. eta vs tors. theta energy: -241.231 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2513.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.755886 (E_RNA) where: Base-Base interactions energy: -1714.854 where: short stacking energy: -706.878 Base-Backbone interact. energy: -1.541 local terms energy: -806.360716 where: bonds (distance) C4'-P energy: -144.695 bonds (distance) P-C4' energy: -170.412 flat angles C4'-P-C4' energy: -176.543 flat angles P-C4'-P energy: -113.103 tors. eta vs tors. theta energy: -201.608 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2370.167359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.167359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.791946 (E_RNA) where: Base-Base interactions energy: -1577.226 where: short stacking energy: -635.004 Base-Backbone interact. energy: -0.153 local terms energy: -811.413233 where: bonds (distance) C4'-P energy: -142.499 bonds (distance) P-C4' energy: -163.429 flat angles C4'-P-C4' energy: -177.784 flat angles P-C4'-P energy: -121.204 tors. eta vs tors. theta energy: -206.498 Dist. restrs. and SS energy: 18.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2212.364970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.245036 (E_RNA) where: Base-Base interactions energy: -1495.986 where: short stacking energy: -593.386 Base-Backbone interact. energy: -1.610 local terms energy: -737.649358 where: bonds (distance) C4'-P energy: -141.899 bonds (distance) P-C4' energy: -151.477 flat angles C4'-P-C4' energy: -171.984 flat angles P-C4'-P energy: -98.390 tors. eta vs tors. theta energy: -173.899 Dist. restrs. and SS energy: 22.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2164.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.174605 (E_RNA) where: Base-Base interactions energy: -1447.668 where: short stacking energy: -586.099 Base-Backbone interact. energy: -0.091 local terms energy: -731.416352 where: bonds (distance) C4'-P energy: -143.144 bonds (distance) P-C4' energy: -154.157 flat angles C4'-P-C4' energy: -164.429 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -171.891 Dist. restrs. and SS energy: 14.393 (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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1979.874676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.888672 (E_RNA) where: Base-Base interactions energy: -1354.395 where: short stacking energy: -542.643 Base-Backbone interact. energy: -0.750 local terms energy: -644.743515 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -147.418 flat angles C4'-P-C4' energy: -152.244 flat angles P-C4'-P energy: -76.361 tors. eta vs tors. theta energy: -142.277 Dist. restrs. and SS energy: 20.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -3163.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.352483 (E_RNA) where: Base-Base interactions energy: -2178.068 where: short stacking energy: -932.190 Base-Backbone interact. energy: -2.497 local terms energy: -987.787452 where: bonds (distance) C4'-P energy: -173.548 bonds (distance) P-C4' energy: -179.544 flat angles C4'-P-C4' energy: -208.088 flat angles P-C4'-P energy: -142.308 tors. eta vs tors. theta energy: -284.300 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -3029.441169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.441169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.719184 (E_RNA) where: Base-Base interactions energy: -2064.722 where: short stacking energy: -867.103 Base-Backbone interact. energy: -2.447 local terms energy: -965.550514 where: bonds (distance) C4'-P energy: -163.394 bonds (distance) P-C4' energy: -181.062 flat angles C4'-P-C4' energy: -208.964 flat angles P-C4'-P energy: -137.102 tors. eta vs tors. theta energy: -275.028 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2976.837977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.837977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.798206 (E_RNA) where: Base-Base interactions energy: -2030.416 where: short stacking energy: -874.035 Base-Backbone interact. energy: 1.498 local terms energy: -949.880368 where: bonds (distance) C4'-P energy: -168.301 bonds (distance) P-C4' energy: -181.434 flat angles C4'-P-C4' energy: -196.993 flat angles P-C4'-P energy: -132.586 tors. eta vs tors. theta energy: -270.566 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2823.013511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.013511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.271443 (E_RNA) where: Base-Base interactions energy: -1893.881 where: short stacking energy: -787.990 Base-Backbone interact. energy: -1.791 local terms energy: -933.600037 where: bonds (distance) C4'-P energy: -169.562 bonds (distance) P-C4' energy: -175.681 flat angles C4'-P-C4' energy: -201.883 flat angles P-C4'-P energy: -128.154 tors. eta vs tors. theta energy: -258.321 Dist. restrs. and SS energy: 6.258 (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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2707.799743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.799743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.890728 (E_RNA) where: Base-Base interactions energy: -1841.620 where: short stacking energy: -756.137 Base-Backbone interact. energy: 2.705 local terms energy: -875.975358 where: bonds (distance) C4'-P energy: -150.176 bonds (distance) P-C4' energy: -176.221 flat angles C4'-P-C4' energy: -180.346 flat angles P-C4'-P energy: -126.423 tors. eta vs tors. theta energy: -242.810 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2528.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.264714 (E_RNA) where: Base-Base interactions energy: -1739.393 where: short stacking energy: -688.318 Base-Backbone interact. energy: 2.442 local terms energy: -798.313479 where: bonds (distance) C4'-P energy: -131.742 bonds (distance) P-C4' energy: -166.982 flat angles C4'-P-C4' energy: -166.149 flat angles P-C4'-P energy: -122.416 tors. eta vs tors. theta energy: -211.024 Dist. restrs. and SS energy: 7.223 (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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2339.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.148621 (E_RNA) where: Base-Base interactions energy: -1593.743 where: short stacking energy: -645.653 Base-Backbone interact. energy: 5.830 local terms energy: -771.235670 where: bonds (distance) C4'-P energy: -156.423 bonds (distance) P-C4' energy: -140.203 flat angles C4'-P-C4' energy: -177.147 flat angles P-C4'-P energy: -113.216 tors. eta vs tors. theta energy: -184.247 Dist. restrs. and SS energy: 19.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2259.092663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.092663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.462428 (E_RNA) where: Base-Base interactions energy: -1538.692 where: short stacking energy: -628.100 Base-Backbone interact. energy: 1.327 local terms energy: -744.097739 where: bonds (distance) C4'-P energy: -151.272 bonds (distance) P-C4' energy: -137.438 flat angles C4'-P-C4' energy: -169.070 flat angles P-C4'-P energy: -89.783 tors. eta vs tors. theta energy: -196.534 Dist. restrs. and SS energy: 22.370 (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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2190.458158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.458158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.354760 (E_RNA) where: Base-Base interactions energy: -1512.233 where: short stacking energy: -608.742 Base-Backbone interact. energy: 1.857 local terms energy: -687.978327 where: bonds (distance) C4'-P energy: -140.997 bonds (distance) P-C4' energy: -129.189 flat angles C4'-P-C4' energy: -155.579 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -169.414 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1901.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.583200 (E_RNA) where: Base-Base interactions energy: -1311.609 where: short stacking energy: -538.118 Base-Backbone interact. energy: 12.282 local terms energy: -641.256132 where: bonds (distance) C4'-P energy: -147.886 bonds (distance) P-C4' energy: -130.995 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -99.416 tors. eta vs tors. theta energy: -142.756 Dist. restrs. and SS energy: 39.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -3172.000995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.000995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.939849 (E_RNA) where: Base-Base interactions energy: -2170.757 where: short stacking energy: -923.991 Base-Backbone interact. energy: -4.323 local terms energy: -999.859766 where: bonds (distance) C4'-P energy: -185.397 bonds (distance) P-C4' energy: -192.366 flat angles C4'-P-C4' energy: -210.228 flat angles P-C4'-P energy: -132.081 tors. eta vs tors. theta energy: -279.787 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2991.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.126610 (E_RNA) where: Base-Base interactions energy: -2036.660 where: short stacking energy: -867.719 Base-Backbone interact. energy: 2.101 local terms energy: -959.568070 where: bonds (distance) C4'-P energy: -176.930 bonds (distance) P-C4' energy: -188.027 flat angles C4'-P-C4' energy: -198.153 flat angles P-C4'-P energy: -136.232 tors. eta vs tors. theta energy: -260.227 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2936.607989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.787304 (E_RNA) where: Base-Base interactions energy: -2000.325 where: short stacking energy: -822.627 Base-Backbone interact. energy: -1.343 local terms energy: -938.119878 where: bonds (distance) C4'-P energy: -164.028 bonds (distance) P-C4' energy: -188.522 flat angles C4'-P-C4' energy: -185.199 flat angles P-C4'-P energy: -145.510 tors. eta vs tors. theta energy: -254.861 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2804.385797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.385797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.345335 (E_RNA) where: Base-Base interactions energy: -1897.856 where: short stacking energy: -776.667 Base-Backbone interact. energy: -4.935 local terms energy: -904.553957 where: bonds (distance) C4'-P energy: -148.874 bonds (distance) P-C4' energy: -169.727 flat angles C4'-P-C4' energy: -204.618 flat angles P-C4'-P energy: -129.789 tors. eta vs tors. theta energy: -251.546 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2753.452515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.452515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.909009 (E_RNA) where: Base-Base interactions energy: -1864.721 where: short stacking energy: -789.163 Base-Backbone interact. energy: 3.639 local terms energy: -898.827301 where: bonds (distance) C4'-P energy: -167.007 bonds (distance) P-C4' energy: -171.857 flat angles C4'-P-C4' energy: -190.298 flat angles P-C4'-P energy: -125.749 tors. eta vs tors. theta energy: -243.917 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2517.982793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.982793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.600938 (E_RNA) where: Base-Base interactions energy: -1715.961 where: short stacking energy: -718.239 Base-Backbone interact. energy: 4.314 local terms energy: -814.953942 where: bonds (distance) C4'-P energy: -146.527 bonds (distance) P-C4' energy: -149.877 flat angles C4'-P-C4' energy: -170.515 flat angles P-C4'-P energy: -125.715 tors. eta vs tors. theta energy: -222.320 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2359.911348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.911348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.980112 (E_RNA) where: Base-Base interactions energy: -1588.709 where: short stacking energy: -663.142 Base-Backbone interact. energy: -3.792 local terms energy: -781.479797 where: bonds (distance) C4'-P energy: -149.522 bonds (distance) P-C4' energy: -147.109 flat angles C4'-P-C4' energy: -166.077 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -208.563 Dist. restrs. and SS energy: 14.069 (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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2290.758708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.758708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.738737 (E_RNA) where: Base-Base interactions energy: -1592.220 where: short stacking energy: -654.024 Base-Backbone interact. energy: 1.991 local terms energy: -730.509272 where: bonds (distance) C4'-P energy: -149.192 bonds (distance) P-C4' energy: -143.674 flat angles C4'-P-C4' energy: -155.453 flat angles P-C4'-P energy: -93.549 tors. eta vs tors. theta energy: -188.641 Dist. restrs. and SS energy: 29.980 (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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2088.922188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.226898 (E_RNA) where: Base-Base interactions energy: -1427.066 where: short stacking energy: -608.199 Base-Backbone interact. energy: -3.416 local terms energy: -682.745342 where: bonds (distance) C4'-P energy: -121.653 bonds (distance) P-C4' energy: -140.365 flat angles C4'-P-C4' energy: -162.631 flat angles P-C4'-P energy: -88.510 tors. eta vs tors. theta energy: -169.587 Dist. restrs. and SS energy: 24.305 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1932.336833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.336833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.447207 (E_RNA) where: Base-Base interactions energy: -1334.552 where: short stacking energy: -556.259 Base-Backbone interact. energy: -1.777 local terms energy: -632.118016 where: bonds (distance) C4'-P energy: -117.393 bonds (distance) P-C4' energy: -154.610 flat angles C4'-P-C4' energy: -134.199 flat angles P-C4'-P energy: -101.364 tors. eta vs tors. theta energy: -124.552 Dist. restrs. and SS energy: 36.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -3189.716125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.716125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.799653 (E_RNA) where: Base-Base interactions energy: -2217.566 where: short stacking energy: -863.205 Base-Backbone interact. energy: 5.282 local terms energy: -981.515931 where: bonds (distance) C4'-P energy: -191.760 bonds (distance) P-C4' energy: -181.063 flat angles C4'-P-C4' energy: -196.446 flat angles P-C4'-P energy: -134.316 tors. eta vs tors. theta energy: -277.931 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -3054.322594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.322594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.640381 (E_RNA) where: Base-Base interactions energy: -2090.502 where: short stacking energy: -890.085 Base-Backbone interact. energy: -1.150 local terms energy: -966.987999 where: bonds (distance) C4'-P energy: -157.714 bonds (distance) P-C4' energy: -186.156 flat angles C4'-P-C4' energy: -201.339 flat angles P-C4'-P energy: -132.756 tors. eta vs tors. theta energy: -289.022 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2936.332419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.332419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.645458 (E_RNA) where: Base-Base interactions energy: -2029.577 where: short stacking energy: -850.319 Base-Backbone interact. energy: 0.495 local terms energy: -912.563519 where: bonds (distance) C4'-P energy: -150.798 bonds (distance) P-C4' energy: -175.645 flat angles C4'-P-C4' energy: -201.174 flat angles P-C4'-P energy: -110.044 tors. eta vs tors. theta energy: -274.903 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2803.779893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.779893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.137749 (E_RNA) where: Base-Base interactions energy: -1888.955 where: short stacking energy: -802.533 Base-Backbone interact. energy: 1.037 local terms energy: -922.219842 where: bonds (distance) C4'-P energy: -174.160 bonds (distance) P-C4' energy: -172.785 flat angles C4'-P-C4' energy: -192.910 flat angles P-C4'-P energy: -120.000 tors. eta vs tors. theta energy: -262.365 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2676.617274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.617274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.241988 (E_RNA) where: Base-Base interactions energy: -1828.931 where: short stacking energy: -773.697 Base-Backbone interact. energy: -5.644 local terms energy: -847.666995 where: bonds (distance) C4'-P energy: -150.721 bonds (distance) P-C4' energy: -153.255 flat angles C4'-P-C4' energy: -186.301 flat angles P-C4'-P energy: -109.582 tors. eta vs tors. theta energy: -247.808 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2479.325260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.325260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.556045 (E_RNA) where: Base-Base interactions energy: -1665.921 where: short stacking energy: -688.813 Base-Backbone interact. energy: 2.910 local terms energy: -824.544727 where: bonds (distance) C4'-P energy: -158.661 bonds (distance) P-C4' energy: -166.165 flat angles C4'-P-C4' energy: -190.340 flat angles P-C4'-P energy: -102.141 tors. eta vs tors. theta energy: -207.238 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2359.628915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.628915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.331323 (E_RNA) where: Base-Base interactions energy: -1640.204 where: short stacking energy: -656.778 Base-Backbone interact. energy: 5.729 local terms energy: -740.855670 where: bonds (distance) C4'-P energy: -150.708 bonds (distance) P-C4' energy: -132.136 flat angles C4'-P-C4' energy: -167.933 flat angles P-C4'-P energy: -88.565 tors. eta vs tors. theta energy: -201.513 Dist. restrs. and SS energy: 15.702 (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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2270.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.978554 (E_RNA) where: Base-Base interactions energy: -1516.288 where: short stacking energy: -629.417 Base-Backbone interact. energy: 0.211 local terms energy: -775.901551 where: bonds (distance) C4'-P energy: -141.313 bonds (distance) P-C4' energy: -160.731 flat angles C4'-P-C4' energy: -184.656 flat angles P-C4'-P energy: -92.113 tors. eta vs tors. theta energy: -197.089 Dist. restrs. and SS energy: 21.405 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2023.139069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.139069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.101316 (E_RNA) where: Base-Base interactions energy: -1365.849 where: short stacking energy: -542.881 Base-Backbone interact. energy: 2.711 local terms energy: -678.962978 where: bonds (distance) C4'-P energy: -146.769 bonds (distance) P-C4' energy: -157.678 flat angles C4'-P-C4' energy: -139.800 flat angles P-C4'-P energy: -85.373 tors. eta vs tors. theta energy: -149.344 Dist. restrs. and SS energy: 18.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -2031.454825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.372174 (E_RNA) where: Base-Base interactions energy: -1376.114 where: short stacking energy: -521.514 Base-Backbone interact. energy: -1.283 local terms energy: -667.975423 where: bonds (distance) C4'-P energy: -128.402 bonds (distance) P-C4' energy: -154.848 flat angles C4'-P-C4' energy: -156.036 flat angles P-C4'-P energy: -78.359 tors. eta vs tors. theta energy: -150.330 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -3174.696983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.696983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.519235 (E_RNA) where: Base-Base interactions energy: -2201.116 where: short stacking energy: -902.839 Base-Backbone interact. energy: -0.057 local terms energy: -976.345857 where: bonds (distance) C4'-P energy: -180.388 bonds (distance) P-C4' energy: -172.194 flat angles C4'-P-C4' energy: -205.090 flat angles P-C4'-P energy: -139.059 tors. eta vs tors. theta energy: -279.615 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -3042.728926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.728926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.916424 (E_RNA) where: Base-Base interactions energy: -2061.616 where: short stacking energy: -893.304 Base-Backbone interact. energy: -3.137 local terms energy: -983.163295 where: bonds (distance) C4'-P energy: -188.062 bonds (distance) P-C4' energy: -182.513 flat angles C4'-P-C4' energy: -204.850 flat angles P-C4'-P energy: -128.085 tors. eta vs tors. theta energy: -279.652 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2950.391340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.391340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.810399 (E_RNA) where: Base-Base interactions energy: -2042.094 where: short stacking energy: -831.290 Base-Backbone interact. energy: -6.888 local terms energy: -903.828284 where: bonds (distance) C4'-P energy: -153.047 bonds (distance) P-C4' energy: -169.587 flat angles C4'-P-C4' energy: -197.323 flat angles P-C4'-P energy: -109.236 tors. eta vs tors. theta energy: -274.636 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2859.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.320064 (E_RNA) where: Base-Base interactions energy: -1937.040 where: short stacking energy: -811.664 Base-Backbone interact. energy: -1.474 local terms energy: -925.805755 where: bonds (distance) C4'-P energy: -163.861 bonds (distance) P-C4' energy: -182.182 flat angles C4'-P-C4' energy: -199.176 flat angles P-C4'-P energy: -122.532 tors. eta vs tors. theta energy: -258.054 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2708.419113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.419113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.327823 (E_RNA) where: Base-Base interactions energy: -1829.409 where: short stacking energy: -768.645 Base-Backbone interact. energy: -4.034 local terms energy: -877.884840 where: bonds (distance) C4'-P energy: -160.233 bonds (distance) P-C4' energy: -171.951 flat angles C4'-P-C4' energy: -182.632 flat angles P-C4'-P energy: -130.100 tors. eta vs tors. theta energy: -232.969 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2439.879839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.879839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.830899 (E_RNA) where: Base-Base interactions energy: -1630.125 where: short stacking energy: -675.453 Base-Backbone interact. energy: -1.800 local terms energy: -815.905593 where: bonds (distance) C4'-P energy: -154.998 bonds (distance) P-C4' energy: -171.504 flat angles C4'-P-C4' energy: -176.709 flat angles P-C4'-P energy: -100.012 tors. eta vs tors. theta energy: -212.682 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2389.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.152459 (E_RNA) where: Base-Base interactions energy: -1628.806 where: short stacking energy: -663.944 Base-Backbone interact. energy: -2.394 local terms energy: -766.953089 where: bonds (distance) C4'-P energy: -149.238 bonds (distance) P-C4' energy: -152.895 flat angles C4'-P-C4' energy: -181.095 flat angles P-C4'-P energy: -91.159 tors. eta vs tors. theta energy: -192.567 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2320.073356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.073356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.483247 (E_RNA) where: Base-Base interactions energy: -1624.988 where: short stacking energy: -654.446 Base-Backbone interact. energy: 0.885 local terms energy: -709.380235 where: bonds (distance) C4'-P energy: -148.989 bonds (distance) P-C4' energy: -150.556 flat angles C4'-P-C4' energy: -145.883 flat angles P-C4'-P energy: -79.198 tors. eta vs tors. theta energy: -184.754 Dist. restrs. and SS energy: 13.410 (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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2016.489649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.489649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.465839 (E_RNA) where: Base-Base interactions energy: -1347.463 where: short stacking energy: -533.017 Base-Backbone interact. energy: -2.456 local terms energy: -688.547091 where: bonds (distance) C4'-P energy: -126.728 bonds (distance) P-C4' energy: -159.860 flat angles C4'-P-C4' energy: -152.867 flat angles P-C4'-P energy: -105.043 tors. eta vs tors. theta energy: -144.048 Dist. restrs. and SS energy: 21.976 (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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -2055.673428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.673428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.368240 (E_RNA) where: Base-Base interactions energy: -1407.175 where: short stacking energy: -569.842 Base-Backbone interact. energy: 0.641 local terms energy: -672.833609 where: bonds (distance) C4'-P energy: -122.943 bonds (distance) P-C4' energy: -121.670 flat angles C4'-P-C4' energy: -152.840 flat angles P-C4'-P energy: -110.323 tors. eta vs tors. theta energy: -165.057 Dist. restrs. and SS energy: 23.695 (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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -3201.107347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.107347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.707571 (E_RNA) where: Base-Base interactions energy: -2208.907 where: short stacking energy: -906.384 Base-Backbone interact. energy: -1.760 local terms energy: -994.040990 where: bonds (distance) C4'-P energy: -177.667 bonds (distance) P-C4' energy: -188.084 flat angles C4'-P-C4' energy: -196.340 flat angles P-C4'-P energy: -146.195 tors. eta vs tors. theta energy: -285.754 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -3050.109464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.109464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.921226 (E_RNA) where: Base-Base interactions energy: -2067.503 where: short stacking energy: -887.829 Base-Backbone interact. energy: 0.951 local terms energy: -989.369791 where: bonds (distance) C4'-P energy: -186.513 bonds (distance) P-C4' energy: -181.221 flat angles C4'-P-C4' energy: -192.628 flat angles P-C4'-P energy: -140.901 tors. eta vs tors. theta energy: -288.106 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2932.414455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.414455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.501599 (E_RNA) where: Base-Base interactions energy: -1991.700 where: short stacking energy: -796.118 Base-Backbone interact. energy: 3.365 local terms energy: -948.166720 where: bonds (distance) C4'-P energy: -183.759 bonds (distance) P-C4' energy: -166.402 flat angles C4'-P-C4' energy: -199.561 flat angles P-C4'-P energy: -140.130 tors. eta vs tors. theta energy: -258.314 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2835.483624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.483624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.950580 (E_RNA) where: Base-Base interactions energy: -1894.336 where: short stacking energy: -802.660 Base-Backbone interact. energy: -0.774 local terms energy: -943.840724 where: bonds (distance) C4'-P energy: -180.316 bonds (distance) P-C4' energy: -179.866 flat angles C4'-P-C4' energy: -201.566 flat angles P-C4'-P energy: -121.293 tors. eta vs tors. theta energy: -260.799 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2740.826880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.826880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.554573 (E_RNA) where: Base-Base interactions energy: -1838.986 where: short stacking energy: -742.952 Base-Backbone interact. energy: 2.109 local terms energy: -907.677505 where: bonds (distance) C4'-P energy: -177.564 bonds (distance) P-C4' energy: -171.248 flat angles C4'-P-C4' energy: -195.860 flat angles P-C4'-P energy: -118.076 tors. eta vs tors. theta energy: -244.930 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2476.033774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.033774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.377350 (E_RNA) where: Base-Base interactions energy: -1669.870 where: short stacking energy: -685.715 Base-Backbone interact. energy: -4.083 local terms energy: -813.424428 where: bonds (distance) C4'-P energy: -150.106 bonds (distance) P-C4' energy: -151.169 flat angles C4'-P-C4' energy: -178.201 flat angles P-C4'-P energy: -109.998 tors. eta vs tors. theta energy: -223.950 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2362.631485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.631485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.924761 (E_RNA) where: Base-Base interactions energy: -1586.440 where: short stacking energy: -653.665 Base-Backbone interact. energy: -3.798 local terms energy: -781.687178 where: bonds (distance) C4'-P energy: -154.476 bonds (distance) P-C4' energy: -165.520 flat angles C4'-P-C4' energy: -170.654 flat angles P-C4'-P energy: -93.649 tors. eta vs tors. theta energy: -197.388 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2289.640638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.640638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.181912 (E_RNA) where: Base-Base interactions energy: -1569.568 where: short stacking energy: -626.445 Base-Backbone interact. energy: -0.489 local terms energy: -734.125410 where: bonds (distance) C4'-P energy: -148.660 bonds (distance) P-C4' energy: -140.924 flat angles C4'-P-C4' energy: -168.834 flat angles P-C4'-P energy: -87.284 tors. eta vs tors. theta energy: -188.423 Dist. restrs. and SS energy: 14.541 (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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2125.968627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.792836 (E_RNA) where: Base-Base interactions energy: -1427.919 where: short stacking energy: -580.969 Base-Backbone interact. energy: -3.098 local terms energy: -711.775692 where: bonds (distance) C4'-P energy: -136.823 bonds (distance) P-C4' energy: -148.492 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -89.525 tors. eta vs tors. theta energy: -171.753 Dist. restrs. and SS energy: 16.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -2049.382666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.382666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.398098 (E_RNA) where: Base-Base interactions energy: -1411.496 where: short stacking energy: -542.977 Base-Backbone interact. energy: 2.872 local terms energy: -661.774206 where: bonds (distance) C4'-P energy: -116.419 bonds (distance) P-C4' energy: -168.382 flat angles C4'-P-C4' energy: -170.965 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -147.330 Dist. restrs. and SS energy: 21.015 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -3226.310165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.310165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.669156 (E_RNA) where: Base-Base interactions energy: -2236.440 where: short stacking energy: -920.162 Base-Backbone interact. energy: 0.324 local terms energy: -992.553119 where: bonds (distance) C4'-P energy: -179.352 bonds (distance) P-C4' energy: -191.630 flat angles C4'-P-C4' energy: -200.574 flat angles P-C4'-P energy: -133.080 tors. eta vs tors. theta energy: -287.917 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -3043.883728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.883728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.119040 (E_RNA) where: Base-Base interactions energy: -2082.163 where: short stacking energy: -884.822 Base-Backbone interact. energy: -4.974 local terms energy: -960.981994 where: bonds (distance) C4'-P energy: -171.756 bonds (distance) P-C4' energy: -158.951 flat angles C4'-P-C4' energy: -198.289 flat angles P-C4'-P energy: -134.866 tors. eta vs tors. theta energy: -297.120 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2919.517074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.206153 (E_RNA) where: Base-Base interactions energy: -1957.985 where: short stacking energy: -829.459 Base-Backbone interact. energy: -5.926 local terms energy: -958.295312 where: bonds (distance) C4'-P energy: -160.262 bonds (distance) P-C4' energy: -187.783 flat angles C4'-P-C4' energy: -205.470 flat angles P-C4'-P energy: -134.069 tors. eta vs tors. theta energy: -270.712 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2811.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.498252 (E_RNA) where: Base-Base interactions energy: -1919.097 where: short stacking energy: -781.158 Base-Backbone interact. energy: -2.498 local terms energy: -891.903692 where: bonds (distance) C4'-P energy: -156.996 bonds (distance) P-C4' energy: -156.798 flat angles C4'-P-C4' energy: -189.151 flat angles P-C4'-P energy: -129.408 tors. eta vs tors. theta energy: -259.550 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2715.879068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.879068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.582945 (E_RNA) where: Base-Base interactions energy: -1848.536 where: short stacking energy: -773.964 Base-Backbone interact. energy: -0.979 local terms energy: -870.067866 where: bonds (distance) C4'-P energy: -169.402 bonds (distance) P-C4' energy: -163.492 flat angles C4'-P-C4' energy: -177.513 flat angles P-C4'-P energy: -97.667 tors. eta vs tors. theta energy: -261.993 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2488.073949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.191091 (E_RNA) where: Base-Base interactions energy: -1703.432 where: short stacking energy: -692.712 Base-Backbone interact. energy: -5.181 local terms energy: -800.578041 where: bonds (distance) C4'-P energy: -169.751 bonds (distance) P-C4' energy: -148.175 flat angles C4'-P-C4' energy: -181.673 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -212.712 Dist. restrs. and SS energy: 21.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2353.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.186969 (E_RNA) where: Base-Base interactions energy: -1588.932 where: short stacking energy: -637.794 Base-Backbone interact. energy: 3.684 local terms energy: -782.939420 where: bonds (distance) C4'-P energy: -149.938 bonds (distance) P-C4' energy: -182.916 flat angles C4'-P-C4' energy: -150.387 flat angles P-C4'-P energy: -106.407 tors. eta vs tors. theta energy: -193.292 Dist. restrs. and SS energy: 14.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2264.928194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.928194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.345897 (E_RNA) where: Base-Base interactions energy: -1548.908 where: short stacking energy: -640.855 Base-Backbone interact. energy: 3.943 local terms energy: -732.380078 where: bonds (distance) C4'-P energy: -129.773 bonds (distance) P-C4' energy: -152.060 flat angles C4'-P-C4' energy: -144.701 flat angles P-C4'-P energy: -122.202 tors. eta vs tors. theta energy: -183.645 Dist. restrs. and SS energy: 12.418 (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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2089.119558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.119558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.731637 (E_RNA) where: Base-Base interactions energy: -1406.369 where: short stacking energy: -572.863 Base-Backbone interact. energy: -4.383 local terms energy: -697.980187 where: bonds (distance) C4'-P energy: -146.212 bonds (distance) P-C4' energy: -149.884 flat angles C4'-P-C4' energy: -145.454 flat angles P-C4'-P energy: -85.667 tors. eta vs tors. theta energy: -170.763 Dist. restrs. and SS energy: 19.612 (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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1978.487159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.487159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.206959 (E_RNA) where: Base-Base interactions energy: -1388.726 where: short stacking energy: -561.131 Base-Backbone interact. energy: -4.289 local terms energy: -621.191860 where: bonds (distance) C4'-P energy: -131.777 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -140.949 flat angles P-C4'-P energy: -83.538 tors. eta vs tors. theta energy: -154.496 Dist. restrs. and SS energy: 35.720 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -3210.534447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.534447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.754403 (E_RNA) where: Base-Base interactions energy: -2181.246 where: short stacking energy: -909.013 Base-Backbone interact. energy: -3.975 local terms energy: -1028.533871 where: bonds (distance) C4'-P energy: -178.109 bonds (distance) P-C4' energy: -187.900 flat angles C4'-P-C4' energy: -217.501 flat angles P-C4'-P energy: -155.846 tors. eta vs tors. theta energy: -289.177 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -3062.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.232189 (E_RNA) where: Base-Base interactions energy: -2095.511 where: short stacking energy: -889.221 Base-Backbone interact. energy: -2.414 local terms energy: -970.306721 where: bonds (distance) C4'-P energy: -177.311 bonds (distance) P-C4' energy: -178.578 flat angles C4'-P-C4' energy: -190.127 flat angles P-C4'-P energy: -133.032 tors. eta vs tors. theta energy: -291.259 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2923.033805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.033805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.632685 (E_RNA) where: Base-Base interactions energy: -2003.072 where: short stacking energy: -840.756 Base-Backbone interact. energy: -1.492 local terms energy: -921.068538 where: bonds (distance) C4'-P energy: -175.133 bonds (distance) P-C4' energy: -176.175 flat angles C4'-P-C4' energy: -183.338 flat angles P-C4'-P energy: -133.764 tors. eta vs tors. theta energy: -252.659 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2861.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.663329 (E_RNA) where: Base-Base interactions energy: -1960.862 where: short stacking energy: -803.679 Base-Backbone interact. energy: -6.887 local terms energy: -895.914398 where: bonds (distance) C4'-P energy: -158.664 bonds (distance) P-C4' energy: -168.253 flat angles C4'-P-C4' energy: -188.939 flat angles P-C4'-P energy: -131.635 tors. eta vs tors. theta energy: -248.423 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2745.075936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.075936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.361892 (E_RNA) where: Base-Base interactions energy: -1861.884 where: short stacking energy: -768.093 Base-Backbone interact. energy: -2.531 local terms energy: -883.946891 where: bonds (distance) C4'-P energy: -176.008 bonds (distance) P-C4' energy: -172.053 flat angles C4'-P-C4' energy: -173.797 flat angles P-C4'-P energy: -114.514 tors. eta vs tors. theta energy: -247.577 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2573.375152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.375152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.853385 (E_RNA) where: Base-Base interactions energy: -1769.073 where: short stacking energy: -715.584 Base-Backbone interact. energy: -2.737 local terms energy: -812.042492 where: bonds (distance) C4'-P energy: -150.767 bonds (distance) P-C4' energy: -171.833 flat angles C4'-P-C4' energy: -168.006 flat angles P-C4'-P energy: -124.702 tors. eta vs tors. theta energy: -196.735 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2345.173048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.173048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.980849 (E_RNA) where: Base-Base interactions energy: -1588.823 where: short stacking energy: -651.072 Base-Backbone interact. energy: -2.820 local terms energy: -767.337996 where: bonds (distance) C4'-P energy: -150.113 bonds (distance) P-C4' energy: -150.688 flat angles C4'-P-C4' energy: -169.655 flat angles P-C4'-P energy: -102.604 tors. eta vs tors. theta energy: -194.278 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2306.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.563042 (E_RNA) where: Base-Base interactions energy: -1589.239 where: short stacking energy: -655.685 Base-Backbone interact. energy: 1.200 local terms energy: -736.524303 where: bonds (distance) C4'-P energy: -179.841 bonds (distance) P-C4' energy: -125.940 flat angles C4'-P-C4' energy: -149.430 flat angles P-C4'-P energy: -100.651 tors. eta vs tors. theta energy: -180.663 Dist. restrs. and SS energy: 17.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2175.234057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.234057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.135378 (E_RNA) where: Base-Base interactions energy: -1465.662 where: short stacking energy: -591.166 Base-Backbone interact. energy: 0.361 local terms energy: -728.834407 where: bonds (distance) C4'-P energy: -156.304 bonds (distance) P-C4' energy: -157.122 flat angles C4'-P-C4' energy: -152.063 flat angles P-C4'-P energy: -112.382 tors. eta vs tors. theta energy: -150.962 Dist. restrs. and SS energy: 18.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -2020.925970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.925970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.568853 (E_RNA) where: Base-Base interactions energy: -1353.563 where: short stacking energy: -534.110 Base-Backbone interact. energy: -1.267 local terms energy: -687.738253 where: bonds (distance) C4'-P energy: -160.824 bonds (distance) P-C4' energy: -121.948 flat angles C4'-P-C4' energy: -155.923 flat angles P-C4'-P energy: -95.048 tors. eta vs tors. theta energy: -153.995 Dist. restrs. and SS energy: 21.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -3200.909735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.154861 (E_RNA) where: Base-Base interactions energy: -2201.803 where: short stacking energy: -887.426 Base-Backbone interact. energy: 4.126 local terms energy: -1006.477898 where: bonds (distance) C4'-P energy: -189.193 bonds (distance) P-C4' energy: -183.509 flat angles C4'-P-C4' energy: -204.135 flat angles P-C4'-P energy: -142.291 tors. eta vs tors. theta energy: -287.351 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -3054.890094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.890094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.138307 (E_RNA) where: Base-Base interactions energy: -2073.924 where: short stacking energy: -887.277 Base-Backbone interact. energy: -3.005 local terms energy: -981.209129 where: bonds (distance) C4'-P energy: -184.271 bonds (distance) P-C4' energy: -178.363 flat angles C4'-P-C4' energy: -206.199 flat angles P-C4'-P energy: -129.281 tors. eta vs tors. theta energy: -283.096 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2943.834605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.834605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.779152 (E_RNA) where: Base-Base interactions energy: -2023.687 where: short stacking energy: -878.355 Base-Backbone interact. energy: -2.773 local terms energy: -921.319683 where: bonds (distance) C4'-P energy: -142.775 bonds (distance) P-C4' energy: -171.593 flat angles C4'-P-C4' energy: -198.483 flat angles P-C4'-P energy: -129.830 tors. eta vs tors. theta energy: -278.639 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2849.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.401517 (E_RNA) where: Base-Base interactions energy: -1955.252 where: short stacking energy: -805.303 Base-Backbone interact. energy: 2.229 local terms energy: -901.378466 where: bonds (distance) C4'-P energy: -166.742 bonds (distance) P-C4' energy: -170.960 flat angles C4'-P-C4' energy: -184.966 flat angles P-C4'-P energy: -119.958 tors. eta vs tors. theta energy: -258.753 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2689.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.375458 (E_RNA) where: Base-Base interactions energy: -1810.913 where: short stacking energy: -784.345 Base-Backbone interact. energy: 2.075 local terms energy: -889.538002 where: bonds (distance) C4'-P energy: -158.891 bonds (distance) P-C4' energy: -156.667 flat angles C4'-P-C4' energy: -202.149 flat angles P-C4'-P energy: -128.664 tors. eta vs tors. theta energy: -243.167 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2561.463565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.463565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.194618 (E_RNA) where: Base-Base interactions energy: -1712.761 where: short stacking energy: -703.334 Base-Backbone interact. energy: -1.765 local terms energy: -858.669354 where: bonds (distance) C4'-P energy: -169.186 bonds (distance) P-C4' energy: -167.941 flat angles C4'-P-C4' energy: -171.190 flat angles P-C4'-P energy: -129.109 tors. eta vs tors. theta energy: -221.243 Dist. restrs. and SS energy: 11.731 (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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2390.158308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.158308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.696692 (E_RNA) where: Base-Base interactions energy: -1634.982 where: short stacking energy: -671.874 Base-Backbone interact. energy: 0.074 local terms energy: -769.789118 where: bonds (distance) C4'-P energy: -142.787 bonds (distance) P-C4' energy: -152.332 flat angles C4'-P-C4' energy: -183.829 flat angles P-C4'-P energy: -96.976 tors. eta vs tors. theta energy: -193.865 Dist. restrs. and SS energy: 14.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2290.575131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.575131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.035451 (E_RNA) where: Base-Base interactions energy: -1547.599 where: short stacking energy: -650.070 Base-Backbone interact. energy: -2.867 local terms energy: -759.569256 where: bonds (distance) C4'-P energy: -147.674 bonds (distance) P-C4' energy: -175.023 flat angles C4'-P-C4' energy: -157.826 flat angles P-C4'-P energy: -94.773 tors. eta vs tors. theta energy: -184.273 Dist. restrs. and SS energy: 19.460 (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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2136.700566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.700566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.042509 (E_RNA) where: Base-Base interactions energy: -1450.057 where: short stacking energy: -595.720 Base-Backbone interact. energy: -6.626 local terms energy: -695.359419 where: bonds (distance) C4'-P energy: -139.265 bonds (distance) P-C4' energy: -147.701 flat angles C4'-P-C4' energy: -142.809 flat angles P-C4'-P energy: -100.805 tors. eta vs tors. theta energy: -164.779 Dist. restrs. and SS energy: 15.342 (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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1966.031099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.031099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.371271 (E_RNA) where: Base-Base interactions energy: -1369.947 where: short stacking energy: -546.624 Base-Backbone interact. energy: 6.640 local terms energy: -622.063497 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -146.865 flat angles C4'-P-C4' energy: -135.834 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -147.479 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -3188.690224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.690224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.986654 (E_RNA) where: Base-Base interactions energy: -2184.944 where: short stacking energy: -919.653 Base-Backbone interact. energy: -2.337 local terms energy: -1004.706187 where: bonds (distance) C4'-P energy: -189.147 bonds (distance) P-C4' energy: -181.685 flat angles C4'-P-C4' energy: -214.134 flat angles P-C4'-P energy: -132.045 tors. eta vs tors. theta energy: -287.696 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -3091.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.625453 (E_RNA) where: Base-Base interactions energy: -2107.845 where: short stacking energy: -899.214 Base-Backbone interact. energy: -1.121 local terms energy: -987.659288 where: bonds (distance) C4'-P energy: -169.419 bonds (distance) P-C4' energy: -171.932 flat angles C4'-P-C4' energy: -217.753 flat angles P-C4'-P energy: -133.462 tors. eta vs tors. theta energy: -295.094 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2937.084118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.084118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.044026 (E_RNA) where: Base-Base interactions energy: -2032.542 where: short stacking energy: -855.756 Base-Backbone interact. energy: -2.193 local terms energy: -906.309304 where: bonds (distance) C4'-P energy: -160.107 bonds (distance) P-C4' energy: -161.790 flat angles C4'-P-C4' energy: -206.118 flat angles P-C4'-P energy: -129.708 tors. eta vs tors. theta energy: -248.586 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2909.435265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.435265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.482225 (E_RNA) where: Base-Base interactions energy: -1993.799 where: short stacking energy: -828.075 Base-Backbone interact. energy: -1.069 local terms energy: -918.614318 where: bonds (distance) C4'-P energy: -154.615 bonds (distance) P-C4' energy: -181.324 flat angles C4'-P-C4' energy: -193.390 flat angles P-C4'-P energy: -132.070 tors. eta vs tors. theta energy: -257.215 Dist. restrs. and SS energy: 4.047 (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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2743.348409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.348409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.190643 (E_RNA) where: Base-Base interactions energy: -1857.680 where: short stacking energy: -785.910 Base-Backbone interact. energy: -2.809 local terms energy: -887.701944 where: bonds (distance) C4'-P energy: -180.145 bonds (distance) P-C4' energy: -174.089 flat angles C4'-P-C4' energy: -175.895 flat angles P-C4'-P energy: -111.365 tors. eta vs tors. theta energy: -246.209 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2582.445824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.843987 (E_RNA) where: Base-Base interactions energy: -1702.252 where: short stacking energy: -722.388 Base-Backbone interact. energy: -3.953 local terms energy: -890.639883 where: bonds (distance) C4'-P energy: -155.841 bonds (distance) P-C4' energy: -176.145 flat angles C4'-P-C4' energy: -186.297 flat angles P-C4'-P energy: -128.368 tors. eta vs tors. theta energy: -243.989 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2338.011071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.011071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.780526 (E_RNA) where: Base-Base interactions energy: -1612.406 where: short stacking energy: -661.607 Base-Backbone interact. energy: -0.309 local terms energy: -737.065411 where: bonds (distance) C4'-P energy: -148.637 bonds (distance) P-C4' energy: -146.746 flat angles C4'-P-C4' energy: -150.015 flat angles P-C4'-P energy: -94.406 tors. eta vs tors. theta energy: -197.262 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2236.845938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.845938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.384510 (E_RNA) where: Base-Base interactions energy: -1504.663 where: short stacking energy: -602.823 Base-Backbone interact. energy: -1.322 local terms energy: -748.399728 where: bonds (distance) C4'-P energy: -172.130 bonds (distance) P-C4' energy: -145.673 flat angles C4'-P-C4' energy: -155.758 flat angles P-C4'-P energy: -116.111 tors. eta vs tors. theta energy: -158.728 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2132.530714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.530714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.835822 (E_RNA) where: Base-Base interactions energy: -1445.422 where: short stacking energy: -591.664 Base-Backbone interact. energy: 0.039 local terms energy: -706.452530 where: bonds (distance) C4'-P energy: -138.360 bonds (distance) P-C4' energy: -152.911 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -96.844 tors. eta vs tors. theta energy: -172.087 Dist. restrs. and SS energy: 19.305 (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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1958.623152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.623152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.439926 (E_RNA) where: Base-Base interactions energy: -1313.289 where: short stacking energy: -523.581 Base-Backbone interact. energy: -2.291 local terms energy: -664.859618 where: bonds (distance) C4'-P energy: -114.345 bonds (distance) P-C4' energy: -141.142 flat angles C4'-P-C4' energy: -160.606 flat angles P-C4'-P energy: -103.844 tors. eta vs tors. theta energy: -144.922 Dist. restrs. and SS energy: 21.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -3178.335714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.335714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.227712 (E_RNA) where: Base-Base interactions energy: -2202.596 where: short stacking energy: -905.166 Base-Backbone interact. energy: 1.910 local terms energy: -980.541205 where: bonds (distance) C4'-P energy: -195.040 bonds (distance) P-C4' energy: -162.423 flat angles C4'-P-C4' energy: -207.530 flat angles P-C4'-P energy: -133.766 tors. eta vs tors. theta energy: -281.782 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -3032.020267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.020267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.025122 (E_RNA) where: Base-Base interactions energy: -2049.652 where: short stacking energy: -863.795 Base-Backbone interact. energy: -1.226 local terms energy: -984.147791 where: bonds (distance) C4'-P energy: -190.249 bonds (distance) P-C4' energy: -176.215 flat angles C4'-P-C4' energy: -212.390 flat angles P-C4'-P energy: -135.050 tors. eta vs tors. theta energy: -270.245 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2953.528616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.528616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.456016 (E_RNA) where: Base-Base interactions energy: -1987.230 where: short stacking energy: -864.169 Base-Backbone interact. energy: -2.691 local terms energy: -968.535215 where: bonds (distance) C4'-P energy: -180.460 bonds (distance) P-C4' energy: -169.647 flat angles C4'-P-C4' energy: -213.171 flat angles P-C4'-P energy: -132.504 tors. eta vs tors. theta energy: -272.753 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2813.418256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.418256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.227261 (E_RNA) where: Base-Base interactions energy: -1918.147 where: short stacking energy: -821.425 Base-Backbone interact. energy: 4.766 local terms energy: -902.845847 where: bonds (distance) C4'-P energy: -161.153 bonds (distance) P-C4' energy: -159.508 flat angles C4'-P-C4' energy: -197.282 flat angles P-C4'-P energy: -125.943 tors. eta vs tors. theta energy: -258.961 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2739.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.861302 (E_RNA) where: Base-Base interactions energy: -1888.725 where: short stacking energy: -806.064 Base-Backbone interact. energy: -0.240 local terms energy: -854.895687 where: bonds (distance) C4'-P energy: -161.951 bonds (distance) P-C4' energy: -150.233 flat angles C4'-P-C4' energy: -181.120 flat angles P-C4'-P energy: -105.192 tors. eta vs tors. theta energy: -256.399 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2532.555696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.555696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.029211 (E_RNA) where: Base-Base interactions energy: -1766.704 where: short stacking energy: -760.607 Base-Backbone interact. energy: -0.498 local terms energy: -779.826786 where: bonds (distance) C4'-P energy: -137.994 bonds (distance) P-C4' energy: -151.669 flat angles C4'-P-C4' energy: -164.553 flat angles P-C4'-P energy: -90.697 tors. eta vs tors. theta energy: -234.914 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2316.544376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.549511 (E_RNA) where: Base-Base interactions energy: -1587.479 where: short stacking energy: -615.396 Base-Backbone interact. energy: 4.123 local terms energy: -753.193713 where: bonds (distance) C4'-P energy: -151.833 bonds (distance) P-C4' energy: -153.579 flat angles C4'-P-C4' energy: -167.819 flat angles P-C4'-P energy: -91.562 tors. eta vs tors. theta energy: -188.400 Dist. restrs. and SS energy: 20.005 (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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2242.826200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.826200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.229036 (E_RNA) where: Base-Base interactions energy: -1528.109 where: short stacking energy: -625.848 Base-Backbone interact. energy: -1.396 local terms energy: -733.723986 where: bonds (distance) C4'-P energy: -155.682 bonds (distance) P-C4' energy: -144.660 flat angles C4'-P-C4' energy: -172.953 flat angles P-C4'-P energy: -73.677 tors. eta vs tors. theta energy: -186.752 Dist. restrs. and SS energy: 20.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2098.952035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.952035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.916895 (E_RNA) where: Base-Base interactions energy: -1439.914 where: short stacking energy: -607.171 Base-Backbone interact. energy: 3.738 local terms energy: -681.741098 where: bonds (distance) C4'-P energy: -140.449 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -170.038 flat angles P-C4'-P energy: -79.974 tors. eta vs tors. theta energy: -157.927 Dist. restrs. and SS energy: 18.965 (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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1946.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.055565 (E_RNA) where: Base-Base interactions energy: -1330.033 where: short stacking energy: -549.904 Base-Backbone interact. energy: -1.133 local terms energy: -639.889949 where: bonds (distance) C4'-P energy: -124.851 bonds (distance) P-C4' energy: -142.966 flat angles C4'-P-C4' energy: -131.381 flat angles P-C4'-P energy: -88.171 tors. eta vs tors. theta energy: -152.521 Dist. restrs. and SS energy: 24.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -3193.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.123809 (E_RNA) where: Base-Base interactions energy: -2221.485 where: short stacking energy: -928.197 Base-Backbone interact. energy: 7.336 local terms energy: -981.975073 where: bonds (distance) C4'-P energy: -166.142 bonds (distance) P-C4' energy: -169.948 flat angles C4'-P-C4' energy: -217.300 flat angles P-C4'-P energy: -138.901 tors. eta vs tors. theta energy: -289.684 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -3072.642877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.642877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.580628 (E_RNA) where: Base-Base interactions energy: -2091.685 where: short stacking energy: -909.939 Base-Backbone interact. energy: -3.452 local terms energy: -982.443525 where: bonds (distance) C4'-P energy: -190.300 bonds (distance) P-C4' energy: -152.936 flat angles C4'-P-C4' energy: -199.823 flat angles P-C4'-P energy: -151.387 tors. eta vs tors. theta energy: -287.998 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -3030.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.758461 (E_RNA) where: Base-Base interactions energy: -2073.909 where: short stacking energy: -876.223 Base-Backbone interact. energy: -2.661 local terms energy: -956.187663 where: bonds (distance) C4'-P energy: -158.813 bonds (distance) P-C4' energy: -176.659 flat angles C4'-P-C4' energy: -202.034 flat angles P-C4'-P energy: -138.818 tors. eta vs tors. theta energy: -279.863 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2819.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.983960 (E_RNA) where: Base-Base interactions energy: -1958.837 where: short stacking energy: -792.555 Base-Backbone interact. energy: -2.205 local terms energy: -863.942192 where: bonds (distance) C4'-P energy: -159.728 bonds (distance) P-C4' energy: -159.171 flat angles C4'-P-C4' energy: -185.639 flat angles P-C4'-P energy: -126.770 tors. eta vs tors. theta energy: -232.634 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2739.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.289473 (E_RNA) where: Base-Base interactions energy: -1845.988 where: short stacking energy: -771.511 Base-Backbone interact. energy: 1.172 local terms energy: -897.472913 where: bonds (distance) C4'-P energy: -162.065 bonds (distance) P-C4' energy: -183.963 flat angles C4'-P-C4' energy: -183.636 flat angles P-C4'-P energy: -125.561 tors. eta vs tors. theta energy: -242.248 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2543.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.540700 (E_RNA) where: Base-Base interactions energy: -1746.777 where: short stacking energy: -716.826 Base-Backbone interact. energy: -1.110 local terms energy: -809.653644 where: bonds (distance) C4'-P energy: -146.077 bonds (distance) P-C4' energy: -148.824 flat angles C4'-P-C4' energy: -166.862 flat angles P-C4'-P energy: -121.119 tors. eta vs tors. theta energy: -226.772 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2382.818744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.615943 (E_RNA) where: Base-Base interactions energy: -1620.062 where: short stacking energy: -683.140 Base-Backbone interact. energy: -0.396 local terms energy: -771.157529 where: bonds (distance) C4'-P energy: -149.971 bonds (distance) P-C4' energy: -140.098 flat angles C4'-P-C4' energy: -167.202 flat angles P-C4'-P energy: -95.741 tors. eta vs tors. theta energy: -218.146 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2292.342072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.342072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.525608 (E_RNA) where: Base-Base interactions energy: -1561.639 where: short stacking energy: -639.184 Base-Backbone interact. energy: -0.332 local terms energy: -748.553973 where: bonds (distance) C4'-P energy: -139.964 bonds (distance) P-C4' energy: -162.271 flat angles C4'-P-C4' energy: -173.359 flat angles P-C4'-P energy: -85.542 tors. eta vs tors. theta energy: -187.418 Dist. restrs. and SS energy: 18.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2100.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.840363 (E_RNA) where: Base-Base interactions energy: -1403.732 where: short stacking energy: -563.177 Base-Backbone interact. energy: -3.322 local terms energy: -702.785561 where: bonds (distance) C4'-P energy: -117.373 bonds (distance) P-C4' energy: -162.210 flat angles C4'-P-C4' energy: -172.610 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -162.897 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1975.376228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.376228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.246150 (E_RNA) where: Base-Base interactions energy: -1343.476 where: short stacking energy: -557.381 Base-Backbone interact. energy: 10.044 local terms energy: -674.814461 where: bonds (distance) C4'-P energy: -124.547 bonds (distance) P-C4' energy: -141.570 flat angles C4'-P-C4' energy: -155.527 flat angles P-C4'-P energy: -99.057 tors. eta vs tors. theta energy: -154.114 Dist. restrs. and SS energy: 32.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -3217.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.205270 (E_RNA) where: Base-Base interactions energy: -2208.623 where: short stacking energy: -932.338 Base-Backbone interact. energy: 1.223 local terms energy: -1014.804670 where: bonds (distance) C4'-P energy: -173.951 bonds (distance) P-C4' energy: -195.534 flat angles C4'-P-C4' energy: -214.762 flat angles P-C4'-P energy: -140.567 tors. eta vs tors. theta energy: -289.992 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -3097.707930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.707930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.939088 (E_RNA) where: Base-Base interactions energy: -2123.052 where: short stacking energy: -901.555 Base-Backbone interact. energy: -3.847 local terms energy: -973.039716 where: bonds (distance) C4'-P energy: -183.853 bonds (distance) P-C4' energy: -179.747 flat angles C4'-P-C4' energy: -198.126 flat angles P-C4'-P energy: -127.503 tors. eta vs tors. theta energy: -283.811 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2994.709630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.709630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.633419 (E_RNA) where: Base-Base interactions energy: -2045.745 where: short stacking energy: -879.341 Base-Backbone interact. energy: -3.673 local terms energy: -949.214646 where: bonds (distance) C4'-P energy: -143.601 bonds (distance) P-C4' energy: -176.975 flat angles C4'-P-C4' energy: -198.906 flat angles P-C4'-P energy: -146.576 tors. eta vs tors. theta energy: -283.157 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2843.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.945273 (E_RNA) where: Base-Base interactions energy: -1959.149 where: short stacking energy: -793.949 Base-Backbone interact. energy: 0.673 local terms energy: -888.469211 where: bonds (distance) C4'-P energy: -152.618 bonds (distance) P-C4' energy: -162.477 flat angles C4'-P-C4' energy: -181.655 flat angles P-C4'-P energy: -131.445 tors. eta vs tors. theta energy: -260.274 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2702.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.677475 (E_RNA) where: Base-Base interactions energy: -1808.265 where: short stacking energy: -769.242 Base-Backbone interact. energy: -2.411 local terms energy: -898.001544 where: bonds (distance) C4'-P energy: -171.820 bonds (distance) P-C4' energy: -165.390 flat angles C4'-P-C4' energy: -194.614 flat angles P-C4'-P energy: -126.054 tors. eta vs tors. theta energy: -240.124 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2495.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.733904 (E_RNA) where: Base-Base interactions energy: -1667.789 where: short stacking energy: -679.213 Base-Backbone interact. energy: -0.423 local terms energy: -838.521844 where: bonds (distance) C4'-P energy: -168.465 bonds (distance) P-C4' energy: -160.934 flat angles C4'-P-C4' energy: -183.071 flat angles P-C4'-P energy: -113.442 tors. eta vs tors. theta energy: -212.610 Dist. restrs. and SS energy: 11.318 (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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2344.415457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.415457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.353881 (E_RNA) where: Base-Base interactions energy: -1596.448 where: short stacking energy: -659.790 Base-Backbone interact. energy: -2.031 local terms energy: -758.874898 where: bonds (distance) C4'-P energy: -155.825 bonds (distance) P-C4' energy: -154.954 flat angles C4'-P-C4' energy: -148.148 flat angles P-C4'-P energy: -109.266 tors. eta vs tors. theta energy: -190.683 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2285.774108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.774108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.990972 (E_RNA) where: Base-Base interactions energy: -1565.155 where: short stacking energy: -643.182 Base-Backbone interact. energy: 1.870 local terms energy: -739.705840 where: bonds (distance) C4'-P energy: -146.277 bonds (distance) P-C4' energy: -146.780 flat angles C4'-P-C4' energy: -180.213 flat angles P-C4'-P energy: -84.861 tors. eta vs tors. theta energy: -181.575 Dist. restrs. and SS energy: 17.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2154.674631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.674631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.693502 (E_RNA) where: Base-Base interactions energy: -1463.262 where: short stacking energy: -572.816 Base-Backbone interact. energy: -1.158 local terms energy: -697.272980 where: bonds (distance) C4'-P energy: -140.804 bonds (distance) P-C4' energy: -150.908 flat angles C4'-P-C4' energy: -152.183 flat angles P-C4'-P energy: -98.962 tors. eta vs tors. theta energy: -154.415 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -2045.893537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.893537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.099749 (E_RNA) where: Base-Base interactions energy: -1394.643 where: short stacking energy: -582.173 Base-Backbone interact. energy: -1.866 local terms energy: -672.591471 where: bonds (distance) C4'-P energy: -145.058 bonds (distance) P-C4' energy: -144.558 flat angles C4'-P-C4' energy: -153.716 flat angles P-C4'-P energy: -70.964 tors. eta vs tors. theta energy: -158.295 Dist. restrs. and SS energy: 23.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -3189.073473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.073473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.811873 (E_RNA) where: Base-Base interactions energy: -2204.669 where: short stacking energy: -889.868 Base-Backbone interact. energy: -3.926 local terms energy: -983.216629 where: bonds (distance) C4'-P energy: -197.734 bonds (distance) P-C4' energy: -174.227 flat angles C4'-P-C4' energy: -204.331 flat angles P-C4'-P energy: -121.446 tors. eta vs tors. theta energy: -285.478 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -3100.592374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.592374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.390173 (E_RNA) where: Base-Base interactions energy: -2153.915 where: short stacking energy: -905.956 Base-Backbone interact. energy: -4.664 local terms energy: -943.811100 where: bonds (distance) C4'-P energy: -159.031 bonds (distance) P-C4' energy: -185.071 flat angles C4'-P-C4' energy: -202.952 flat angles P-C4'-P energy: -119.031 tors. eta vs tors. theta energy: -277.726 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2941.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.863376 (E_RNA) where: Base-Base interactions energy: -2003.357 where: short stacking energy: -851.672 Base-Backbone interact. energy: -6.982 local terms energy: -936.525221 where: bonds (distance) C4'-P energy: -167.307 bonds (distance) P-C4' energy: -170.619 flat angles C4'-P-C4' energy: -193.912 flat angles P-C4'-P energy: -133.324 tors. eta vs tors. theta energy: -271.363 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2840.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.053665 (E_RNA) where: Base-Base interactions energy: -1939.387 where: short stacking energy: -807.050 Base-Backbone interact. energy: 0.229 local terms energy: -904.895730 where: bonds (distance) C4'-P energy: -174.253 bonds (distance) P-C4' energy: -156.161 flat angles C4'-P-C4' energy: -199.982 flat angles P-C4'-P energy: -114.472 tors. eta vs tors. theta energy: -260.027 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2701.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.790862 (E_RNA) where: Base-Base interactions energy: -1818.634 where: short stacking energy: -759.953 Base-Backbone interact. energy: -0.708 local terms energy: -886.448803 where: bonds (distance) C4'-P energy: -152.314 bonds (distance) P-C4' energy: -177.322 flat angles C4'-P-C4' energy: -189.734 flat angles P-C4'-P energy: -113.441 tors. eta vs tors. theta energy: -253.638 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2464.007911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.007911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.996704 (E_RNA) where: Base-Base interactions energy: -1682.706 where: short stacking energy: -710.174 Base-Backbone interact. energy: 3.919 local terms energy: -792.209560 where: bonds (distance) C4'-P energy: -151.086 bonds (distance) P-C4' energy: -161.232 flat angles C4'-P-C4' energy: -167.215 flat angles P-C4'-P energy: -111.230 tors. eta vs tors. theta energy: -201.446 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2322.675394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.675394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.769548 (E_RNA) where: Base-Base interactions energy: -1601.819 where: short stacking energy: -653.959 Base-Backbone interact. energy: 1.150 local terms energy: -733.100045 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -161.248 flat angles C4'-P-C4' energy: -155.955 flat angles P-C4'-P energy: -96.305 tors. eta vs tors. theta energy: -201.304 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2288.717002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.717002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.352179 (E_RNA) where: Base-Base interactions energy: -1573.006 where: short stacking energy: -635.575 Base-Backbone interact. energy: 3.347 local terms energy: -737.693598 where: bonds (distance) C4'-P energy: -141.386 bonds (distance) P-C4' energy: -136.074 flat angles C4'-P-C4' energy: -174.690 flat angles P-C4'-P energy: -98.263 tors. eta vs tors. theta energy: -187.280 Dist. restrs. and SS energy: 18.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2145.756354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.756354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.594607 (E_RNA) where: Base-Base interactions energy: -1470.992 where: short stacking energy: -608.872 Base-Backbone interact. energy: -2.102 local terms energy: -687.500102 where: bonds (distance) C4'-P energy: -124.672 bonds (distance) P-C4' energy: -141.785 flat angles C4'-P-C4' energy: -158.796 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -182.514 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -2118.803528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.803528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.911762 (E_RNA) where: Base-Base interactions energy: -1418.480 where: short stacking energy: -566.836 Base-Backbone interact. energy: 8.489 local terms energy: -730.920722 where: bonds (distance) C4'-P energy: -138.313 bonds (distance) P-C4' energy: -145.132 flat angles C4'-P-C4' energy: -171.716 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -188.449 Dist. restrs. and SS energy: 22.108 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -3196.776675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.776675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.055331 (E_RNA) where: Base-Base interactions energy: -2225.168 where: short stacking energy: -920.672 Base-Backbone interact. energy: -3.040 local terms energy: -973.848214 where: bonds (distance) C4'-P energy: -183.361 bonds (distance) P-C4' energy: -170.278 flat angles C4'-P-C4' energy: -200.242 flat angles P-C4'-P energy: -137.482 tors. eta vs tors. theta energy: -282.485 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -3099.005046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.005046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.120565 (E_RNA) where: Base-Base interactions energy: -2127.058 where: short stacking energy: -874.462 Base-Backbone interact. energy: -0.449 local terms energy: -974.614062 where: bonds (distance) C4'-P energy: -177.312 bonds (distance) P-C4' energy: -183.057 flat angles C4'-P-C4' energy: -209.454 flat angles P-C4'-P energy: -130.743 tors. eta vs tors. theta energy: -274.049 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2900.214341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.214341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.697500 (E_RNA) where: Base-Base interactions energy: -1963.771 where: short stacking energy: -846.100 Base-Backbone interact. energy: -2.280 local terms energy: -936.646282 where: bonds (distance) C4'-P energy: -168.712 bonds (distance) P-C4' energy: -160.875 flat angles C4'-P-C4' energy: -190.635 flat angles P-C4'-P energy: -146.160 tors. eta vs tors. theta energy: -270.264 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2849.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.759652 (E_RNA) where: Base-Base interactions energy: -1958.964 where: short stacking energy: -804.477 Base-Backbone interact. energy: -3.145 local terms energy: -890.651016 where: bonds (distance) C4'-P energy: -160.510 bonds (distance) P-C4' energy: -159.106 flat angles C4'-P-C4' energy: -199.425 flat angles P-C4'-P energy: -123.767 tors. eta vs tors. theta energy: -247.844 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2712.836677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.836677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.679969 (E_RNA) where: Base-Base interactions energy: -1849.879 where: short stacking energy: -778.712 Base-Backbone interact. energy: 1.465 local terms energy: -868.265613 where: bonds (distance) C4'-P energy: -147.292 bonds (distance) P-C4' energy: -177.314 flat angles C4'-P-C4' energy: -179.023 flat angles P-C4'-P energy: -115.407 tors. eta vs tors. theta energy: -249.230 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2548.774335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.774335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.069354 (E_RNA) where: Base-Base interactions energy: -1750.785 where: short stacking energy: -732.498 Base-Backbone interact. energy: 5.948 local terms energy: -811.232108 where: bonds (distance) C4'-P energy: -144.310 bonds (distance) P-C4' energy: -160.380 flat angles C4'-P-C4' energy: -167.146 flat angles P-C4'-P energy: -112.030 tors. eta vs tors. theta energy: -227.366 Dist. restrs. and SS energy: 7.295 (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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2337.169289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.169289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.415561 (E_RNA) where: Base-Base interactions energy: -1591.059 where: short stacking energy: -641.288 Base-Backbone interact. energy: 2.180 local terms energy: -771.536296 where: bonds (distance) C4'-P energy: -159.188 bonds (distance) P-C4' energy: -148.137 flat angles C4'-P-C4' energy: -159.168 flat angles P-C4'-P energy: -119.733 tors. eta vs tors. theta energy: -185.311 Dist. restrs. and SS energy: 23.246 (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: 97 Temperature: 1.250000 Total energy: -2299.900413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.900413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.816805 (E_RNA) where: Base-Base interactions energy: -1545.690 where: short stacking energy: -611.956 Base-Backbone interact. energy: 1.235 local terms energy: -776.362728 where: bonds (distance) C4'-P energy: -157.768 bonds (distance) P-C4' energy: -141.853 flat angles C4'-P-C4' energy: -161.295 flat angles P-C4'-P energy: -116.119 tors. eta vs tors. theta energy: -199.328 Dist. restrs. and SS energy: 20.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2142.998255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.998255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.909063 (E_RNA) where: Base-Base interactions energy: -1440.049 where: short stacking energy: -580.821 Base-Backbone interact. energy: 0.595 local terms energy: -722.454856 where: bonds (distance) C4'-P energy: -144.316 bonds (distance) P-C4' energy: -147.405 flat angles C4'-P-C4' energy: -161.547 flat angles P-C4'-P energy: -99.897 tors. eta vs tors. theta energy: -169.289 Dist. restrs. and SS energy: 18.911 (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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -2021.801678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.801678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.969579 (E_RNA) where: Base-Base interactions energy: -1375.281 where: short stacking energy: -555.717 Base-Backbone interact. energy: -3.211 local terms energy: -657.477506 where: bonds (distance) C4'-P energy: -148.348 bonds (distance) P-C4' energy: -131.301 flat angles C4'-P-C4' energy: -150.611 flat angles P-C4'-P energy: -74.953 tors. eta vs tors. theta energy: -152.263 Dist. restrs. and SS energy: 14.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -3215.437359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3215.437359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3217.669109 (E_RNA) where: Base-Base interactions energy: -2205.443 where: short stacking energy: -923.284 Base-Backbone interact. energy: -2.593 local terms energy: -1009.633053 where: bonds (distance) C4'-P energy: -179.774 bonds (distance) P-C4' energy: -178.913 flat angles C4'-P-C4' energy: -218.447 flat angles P-C4'-P energy: -142.937 tors. eta vs tors. theta energy: -289.562 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -3113.712672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.712672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.263503 (E_RNA) where: Base-Base interactions energy: -2137.240 where: short stacking energy: -894.113 Base-Backbone interact. energy: -8.413 local terms energy: -971.609920 where: bonds (distance) C4'-P energy: -172.810 bonds (distance) P-C4' energy: -180.448 flat angles C4'-P-C4' energy: -203.988 flat angles P-C4'-P energy: -132.282 tors. eta vs tors. theta energy: -282.082 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2911.445059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.445059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.006479 (E_RNA) where: Base-Base interactions energy: -1982.925 where: short stacking energy: -835.645 Base-Backbone interact. energy: 0.222 local terms energy: -934.303822 where: bonds (distance) C4'-P energy: -174.616 bonds (distance) P-C4' energy: -162.782 flat angles C4'-P-C4' energy: -193.794 flat angles P-C4'-P energy: -123.630 tors. eta vs tors. theta energy: -279.481 Dist. restrs. and SS energy: 5.561 (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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2799.762398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.762398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.058011 (E_RNA) where: Base-Base interactions energy: -1900.722 where: short stacking energy: -797.129 Base-Backbone interact. energy: 0.326 local terms energy: -903.661931 where: bonds (distance) C4'-P energy: -169.095 bonds (distance) P-C4' energy: -170.703 flat angles C4'-P-C4' energy: -187.745 flat angles P-C4'-P energy: -125.544 tors. eta vs tors. theta energy: -250.576 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2697.279211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.279211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.505649 (E_RNA) where: Base-Base interactions energy: -1870.439 where: short stacking energy: -756.125 Base-Backbone interact. energy: -0.691 local terms energy: -833.375722 where: bonds (distance) C4'-P energy: -142.999 bonds (distance) P-C4' energy: -162.389 flat angles C4'-P-C4' energy: -188.440 flat angles P-C4'-P energy: -104.620 tors. eta vs tors. theta energy: -234.927 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2541.199206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.199206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.865291 (E_RNA) where: Base-Base interactions energy: -1727.733 where: short stacking energy: -729.711 Base-Backbone interact. energy: 0.431 local terms energy: -820.564085 where: bonds (distance) C4'-P energy: -150.494 bonds (distance) P-C4' energy: -145.515 flat angles C4'-P-C4' energy: -177.352 flat angles P-C4'-P energy: -114.765 tors. eta vs tors. theta energy: -232.438 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2364.334494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.334494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.575675 (E_RNA) where: Base-Base interactions energy: -1638.544 where: short stacking energy: -657.675 Base-Backbone interact. energy: -3.148 local terms energy: -736.884044 where: bonds (distance) C4'-P energy: -156.653 bonds (distance) P-C4' energy: -145.027 flat angles C4'-P-C4' energy: -141.575 flat angles P-C4'-P energy: -96.622 tors. eta vs tors. theta energy: -197.005 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2233.137374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.137374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.838185 (E_RNA) where: Base-Base interactions energy: -1497.923 where: short stacking energy: -597.413 Base-Backbone interact. energy: -1.962 local terms energy: -745.953712 where: bonds (distance) C4'-P energy: -153.591 bonds (distance) P-C4' energy: -157.953 flat angles C4'-P-C4' energy: -173.613 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -181.984 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2076.140429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.121092 (E_RNA) where: Base-Base interactions energy: -1411.764 where: short stacking energy: -564.985 Base-Backbone interact. energy: 1.486 local terms energy: -692.843091 where: bonds (distance) C4'-P energy: -128.532 bonds (distance) P-C4' energy: -149.099 flat angles C4'-P-C4' energy: -167.893 flat angles P-C4'-P energy: -91.198 tors. eta vs tors. theta energy: -156.122 Dist. restrs. and SS energy: 26.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -2004.754557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.754557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.573062 (E_RNA) where: Base-Base interactions energy: -1366.710 where: short stacking energy: -542.258 Base-Backbone interact. energy: 7.949 local terms energy: -664.811962 where: bonds (distance) C4'-P energy: -116.970 bonds (distance) P-C4' energy: -140.820 flat angles C4'-P-C4' energy: -147.990 flat angles P-C4'-P energy: -115.363 tors. eta vs tors. theta energy: -143.669 Dist. restrs. and SS energy: 18.819 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -3197.652211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3197.652211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.490037 (E_RNA) where: Base-Base interactions energy: -2184.144 where: short stacking energy: -918.271 Base-Backbone interact. energy: 3.622 local terms energy: -1019.967814 where: bonds (distance) C4'-P energy: -192.959 bonds (distance) P-C4' energy: -195.778 flat angles C4'-P-C4' energy: -200.385 flat angles P-C4'-P energy: -137.907 tors. eta vs tors. theta energy: -292.939 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -3082.944150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.944150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3086.146446 (E_RNA) where: Base-Base interactions energy: -2123.971 where: short stacking energy: -880.706 Base-Backbone interact. energy: -1.895 local terms energy: -960.281250 where: bonds (distance) C4'-P energy: -160.481 bonds (distance) P-C4' energy: -170.389 flat angles C4'-P-C4' energy: -198.557 flat angles P-C4'-P energy: -145.595 tors. eta vs tors. theta energy: -285.259 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2922.468970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.468970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.638675 (E_RNA) where: Base-Base interactions energy: -1987.988 where: short stacking energy: -829.903 Base-Backbone interact. energy: -2.267 local terms energy: -935.384103 where: bonds (distance) C4'-P energy: -163.907 bonds (distance) P-C4' energy: -178.973 flat angles C4'-P-C4' energy: -196.784 flat angles P-C4'-P energy: -129.122 tors. eta vs tors. theta energy: -266.597 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2818.821921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.821921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.239061 (E_RNA) where: Base-Base interactions energy: -1923.141 where: short stacking energy: -807.497 Base-Backbone interact. energy: 0.322 local terms energy: -900.419773 where: bonds (distance) C4'-P energy: -167.014 bonds (distance) P-C4' energy: -173.633 flat angles C4'-P-C4' energy: -176.469 flat angles P-C4'-P energy: -130.943 tors. eta vs tors. theta energy: -252.361 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2730.481243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.364531 (E_RNA) where: Base-Base interactions energy: -1873.019 where: short stacking energy: -810.262 Base-Backbone interact. energy: 2.761 local terms energy: -866.106955 where: bonds (distance) C4'-P energy: -138.928 bonds (distance) P-C4' energy: -173.107 flat angles C4'-P-C4' energy: -193.935 flat angles P-C4'-P energy: -116.190 tors. eta vs tors. theta energy: -243.946 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2543.211695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.211695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.951480 (E_RNA) where: Base-Base interactions energy: -1720.524 where: short stacking energy: -707.345 Base-Backbone interact. energy: -3.771 local terms energy: -829.657230 where: bonds (distance) C4'-P energy: -154.931 bonds (distance) P-C4' energy: -157.825 flat angles C4'-P-C4' energy: -175.402 flat angles P-C4'-P energy: -123.086 tors. eta vs tors. theta energy: -218.413 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2403.127868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.127868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.129366 (E_RNA) where: Base-Base interactions energy: -1635.987 where: short stacking energy: -681.403 Base-Backbone interact. energy: 3.436 local terms energy: -778.578434 where: bonds (distance) C4'-P energy: -145.016 bonds (distance) P-C4' energy: -155.051 flat angles C4'-P-C4' energy: -180.830 flat angles P-C4'-P energy: -92.122 tors. eta vs tors. theta energy: -205.559 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2251.067915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.067915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.656273 (E_RNA) where: Base-Base interactions energy: -1528.869 where: short stacking energy: -632.687 Base-Backbone interact. energy: -2.282 local terms energy: -737.504995 where: bonds (distance) C4'-P energy: -157.164 bonds (distance) P-C4' energy: -143.709 flat angles C4'-P-C4' energy: -149.946 flat angles P-C4'-P energy: -110.446 tors. eta vs tors. theta energy: -176.239 Dist. restrs. and SS energy: 17.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2112.116220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.776413 (E_RNA) where: Base-Base interactions energy: -1424.421 where: short stacking energy: -597.336 Base-Backbone interact. energy: 0.255 local terms energy: -704.610501 where: bonds (distance) C4'-P energy: -150.929 bonds (distance) P-C4' energy: -155.185 flat angles C4'-P-C4' energy: -148.877 flat angles P-C4'-P energy: -84.746 tors. eta vs tors. theta energy: -164.875 Dist. restrs. and SS energy: 16.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -2065.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.601742 (E_RNA) where: Base-Base interactions energy: -1433.321 where: short stacking energy: -576.514 Base-Backbone interact. energy: 1.652 local terms energy: -659.933146 where: bonds (distance) C4'-P energy: -146.018 bonds (distance) P-C4' energy: -147.808 flat angles C4'-P-C4' energy: -147.786 flat angles P-C4'-P energy: -73.208 tors. eta vs tors. theta energy: -145.114 Dist. restrs. and SS energy: 26.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -3196.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.873512 (E_RNA) where: Base-Base interactions energy: -2199.404 where: short stacking energy: -946.107 Base-Backbone interact. energy: 1.445 local terms energy: -1001.914281 where: bonds (distance) C4'-P energy: -174.996 bonds (distance) P-C4' energy: -188.244 flat angles C4'-P-C4' energy: -206.908 flat angles P-C4'-P energy: -151.297 tors. eta vs tors. theta energy: -280.470 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -3066.116740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.116740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.735668 (E_RNA) where: Base-Base interactions energy: -2115.281 where: short stacking energy: -880.311 Base-Backbone interact. energy: -1.231 local terms energy: -953.224054 where: bonds (distance) C4'-P energy: -164.336 bonds (distance) P-C4' energy: -168.239 flat angles C4'-P-C4' energy: -200.799 flat angles P-C4'-P energy: -145.974 tors. eta vs tors. theta energy: -273.876 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2953.991358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.991358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.810815 (E_RNA) where: Base-Base interactions energy: -2018.479 where: short stacking energy: -849.253 Base-Backbone interact. energy: -2.633 local terms energy: -936.698837 where: bonds (distance) C4'-P energy: -174.306 bonds (distance) P-C4' energy: -154.248 flat angles C4'-P-C4' energy: -198.055 flat angles P-C4'-P energy: -135.047 tors. eta vs tors. theta energy: -275.043 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2857.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.084455 (E_RNA) where: Base-Base interactions energy: -1941.500 where: short stacking energy: -822.481 Base-Backbone interact. energy: -3.226 local terms energy: -916.358211 where: bonds (distance) C4'-P energy: -160.067 bonds (distance) P-C4' energy: -169.884 flat angles C4'-P-C4' energy: -206.241 flat angles P-C4'-P energy: -111.996 tors. eta vs tors. theta energy: -268.169 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2759.478407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.478407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.109337 (E_RNA) where: Base-Base interactions energy: -1900.604 where: short stacking energy: -814.718 Base-Backbone interact. energy: -5.449 local terms energy: -860.056313 where: bonds (distance) C4'-P energy: -128.166 bonds (distance) P-C4' energy: -176.987 flat angles C4'-P-C4' energy: -175.867 flat angles P-C4'-P energy: -122.334 tors. eta vs tors. theta energy: -256.703 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2537.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.811610 (E_RNA) where: Base-Base interactions energy: -1726.681 where: short stacking energy: -714.750 Base-Backbone interact. energy: 3.055 local terms energy: -825.185511 where: bonds (distance) C4'-P energy: -167.086 bonds (distance) P-C4' energy: -161.537 flat angles C4'-P-C4' energy: -178.241 flat angles P-C4'-P energy: -93.185 tors. eta vs tors. theta energy: -225.136 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2349.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.418570 (E_RNA) where: Base-Base interactions energy: -1583.311 where: short stacking energy: -665.119 Base-Backbone interact. energy: -2.471 local terms energy: -775.636658 where: bonds (distance) C4'-P energy: -118.172 bonds (distance) P-C4' energy: -168.821 flat angles C4'-P-C4' energy: -188.599 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -200.574 Dist. restrs. and SS energy: 12.322 (S_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: -2277.219747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.219747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.217960 (E_RNA) where: Base-Base interactions energy: -1556.554 where: short stacking energy: -627.591 Base-Backbone interact. energy: 1.585 local terms energy: -737.248263 where: bonds (distance) C4'-P energy: -123.583 bonds (distance) P-C4' energy: -169.875 flat angles C4'-P-C4' energy: -169.011 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -184.249 Dist. restrs. and SS energy: 14.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2110.395324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.395324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.837493 (E_RNA) where: Base-Base interactions energy: -1416.008 where: short stacking energy: -567.393 Base-Backbone interact. energy: -1.874 local terms energy: -712.954670 where: bonds (distance) C4'-P energy: -141.302 bonds (distance) P-C4' energy: -146.723 flat angles C4'-P-C4' energy: -162.908 flat angles P-C4'-P energy: -102.718 tors. eta vs tors. theta energy: -159.304 Dist. restrs. and SS energy: 20.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1995.866274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.866274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.741588 (E_RNA) where: Base-Base interactions energy: -1394.901 where: short stacking energy: -576.252 Base-Backbone interact. energy: 2.986 local terms energy: -626.826442 where: bonds (distance) C4'-P energy: -111.389 bonds (distance) P-C4' energy: -135.563 flat angles C4'-P-C4' energy: -154.105 flat angles P-C4'-P energy: -82.989 tors. eta vs tors. theta energy: -142.781 Dist. restrs. and SS energy: 22.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -3210.743957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.743957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.608802 (E_RNA) where: Base-Base interactions energy: -2225.366 where: short stacking energy: -927.352 Base-Backbone interact. energy: -0.307 local terms energy: -987.936194 where: bonds (distance) C4'-P energy: -172.977 bonds (distance) P-C4' energy: -184.468 flat angles C4'-P-C4' energy: -200.498 flat angles P-C4'-P energy: -144.392 tors. eta vs tors. theta energy: -285.600 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -3095.548969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.548969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.722514 (E_RNA) where: Base-Base interactions energy: -2131.923 where: short stacking energy: -876.019 Base-Backbone interact. energy: -4.474 local terms energy: -962.326096 where: bonds (distance) C4'-P energy: -161.639 bonds (distance) P-C4' energy: -194.207 flat angles C4'-P-C4' energy: -197.870 flat angles P-C4'-P energy: -134.786 tors. eta vs tors. theta energy: -273.825 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2987.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.466062 (E_RNA) where: Base-Base interactions energy: -2038.268 where: short stacking energy: -858.269 Base-Backbone interact. energy: -1.582 local terms energy: -951.616731 where: bonds (distance) C4'-P energy: -176.472 bonds (distance) P-C4' energy: -163.741 flat angles C4'-P-C4' energy: -183.466 flat angles P-C4'-P energy: -147.031 tors. eta vs tors. theta energy: -280.907 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2831.677167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.677167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.135765 (E_RNA) where: Base-Base interactions energy: -1934.504 where: short stacking energy: -804.863 Base-Backbone interact. energy: -2.357 local terms energy: -898.275372 where: bonds (distance) C4'-P energy: -164.262 bonds (distance) P-C4' energy: -174.567 flat angles C4'-P-C4' energy: -186.542 flat angles P-C4'-P energy: -121.779 tors. eta vs tors. theta energy: -251.125 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2737.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.407875 (E_RNA) where: Base-Base interactions energy: -1848.003 where: short stacking energy: -788.272 Base-Backbone interact. energy: -0.711 local terms energy: -892.694027 where: bonds (distance) C4'-P energy: -159.911 bonds (distance) P-C4' energy: -191.611 flat angles C4'-P-C4' energy: -200.929 flat angles P-C4'-P energy: -98.761 tors. eta vs tors. theta energy: -241.481 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2518.724367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.086739 (E_RNA) where: Base-Base interactions energy: -1708.435 where: short stacking energy: -706.152 Base-Backbone interact. energy: 3.292 local terms energy: -827.944294 where: bonds (distance) C4'-P energy: -140.264 bonds (distance) P-C4' energy: -165.752 flat angles C4'-P-C4' energy: -194.440 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -226.166 Dist. restrs. and SS energy: 14.362 (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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2355.858948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.858948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.701051 (E_RNA) where: Base-Base interactions energy: -1613.305 where: short stacking energy: -666.539 Base-Backbone interact. energy: 4.514 local terms energy: -762.909600 where: bonds (distance) C4'-P energy: -140.024 bonds (distance) P-C4' energy: -144.436 flat angles C4'-P-C4' energy: -173.636 flat angles P-C4'-P energy: -109.077 tors. eta vs tors. theta energy: -195.735 Dist. restrs. and SS energy: 15.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2341.234447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.271358 (E_RNA) where: Base-Base interactions energy: -1565.690 where: short stacking energy: -637.946 Base-Backbone interact. energy: -2.125 local terms energy: -789.456538 where: bonds (distance) C4'-P energy: -159.992 bonds (distance) P-C4' energy: -160.253 flat angles C4'-P-C4' energy: -165.365 flat angles P-C4'-P energy: -110.824 tors. eta vs tors. theta energy: -193.023 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2124.136314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.136314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.265392 (E_RNA) where: Base-Base interactions energy: -1446.646 where: short stacking energy: -578.083 Base-Backbone interact. energy: 4.122 local terms energy: -702.741619 where: bonds (distance) C4'-P energy: -135.751 bonds (distance) P-C4' energy: -132.657 flat angles C4'-P-C4' energy: -154.056 flat angles P-C4'-P energy: -104.964 tors. eta vs tors. theta energy: -175.314 Dist. restrs. and SS energy: 21.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1924.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.699589 (E_RNA) where: Base-Base interactions energy: -1304.980 where: short stacking energy: -504.471 Base-Backbone interact. energy: 7.052 local terms energy: -644.771414 where: bonds (distance) C4'-P energy: -137.751 bonds (distance) P-C4' energy: -159.527 flat angles C4'-P-C4' energy: -137.286 flat angles P-C4'-P energy: -88.021 tors. eta vs tors. theta energy: -122.187 Dist. restrs. and SS energy: 17.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -3195.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3195.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.807118 (E_RNA) where: Base-Base interactions energy: -2171.727 where: short stacking energy: -910.041 Base-Backbone interact. energy: 0.764 local terms energy: -1030.844216 where: bonds (distance) C4'-P energy: -189.691 bonds (distance) P-C4' energy: -193.296 flat angles C4'-P-C4' energy: -213.984 flat angles P-C4'-P energy: -149.919 tors. eta vs tors. theta energy: -283.954 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -3103.089097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.487707 (E_RNA) where: Base-Base interactions energy: -2138.311 where: short stacking energy: -885.270 Base-Backbone interact. energy: -3.839 local terms energy: -966.337248 where: bonds (distance) C4'-P energy: -151.055 bonds (distance) P-C4' energy: -194.776 flat angles C4'-P-C4' energy: -206.330 flat angles P-C4'-P energy: -139.214 tors. eta vs tors. theta energy: -274.963 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2897.823518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.823518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.611683 (E_RNA) where: Base-Base interactions energy: -1982.778 where: short stacking energy: -866.493 Base-Backbone interact. energy: -0.140 local terms energy: -917.692878 where: bonds (distance) C4'-P energy: -167.075 bonds (distance) P-C4' energy: -167.450 flat angles C4'-P-C4' energy: -191.475 flat angles P-C4'-P energy: -125.543 tors. eta vs tors. theta energy: -266.150 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2846.094784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.094784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.780628 (E_RNA) where: Base-Base interactions energy: -1933.178 where: short stacking energy: -831.285 Base-Backbone interact. energy: -1.989 local terms energy: -914.614023 where: bonds (distance) C4'-P energy: -158.608 bonds (distance) P-C4' energy: -159.972 flat angles C4'-P-C4' energy: -197.447 flat angles P-C4'-P energy: -129.605 tors. eta vs tors. theta energy: -268.983 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2733.961541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.856162 (E_RNA) where: Base-Base interactions energy: -1866.237 where: short stacking energy: -760.291 Base-Backbone interact. energy: 1.033 local terms energy: -874.651868 where: bonds (distance) C4'-P energy: -164.660 bonds (distance) P-C4' energy: -157.520 flat angles C4'-P-C4' energy: -188.724 flat angles P-C4'-P energy: -118.775 tors. eta vs tors. theta energy: -244.973 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2527.899010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.899010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.364149 (E_RNA) where: Base-Base interactions energy: -1722.698 where: short stacking energy: -695.277 Base-Backbone interact. energy: -1.844 local terms energy: -815.822434 where: bonds (distance) C4'-P energy: -160.653 bonds (distance) P-C4' energy: -152.407 flat angles C4'-P-C4' energy: -176.314 flat angles P-C4'-P energy: -113.074 tors. eta vs tors. theta energy: -213.374 Dist. restrs. and SS energy: 12.465 (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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2355.451781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.451781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.474833 (E_RNA) where: Base-Base interactions energy: -1553.160 where: short stacking energy: -669.764 Base-Backbone interact. energy: -0.476 local terms energy: -809.839035 where: bonds (distance) C4'-P energy: -165.704 bonds (distance) P-C4' energy: -158.622 flat angles C4'-P-C4' energy: -162.846 flat angles P-C4'-P energy: -122.649 tors. eta vs tors. theta energy: -200.018 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2277.466688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.898869 (E_RNA) where: Base-Base interactions energy: -1534.797 where: short stacking energy: -638.249 Base-Backbone interact. energy: -4.572 local terms energy: -756.530164 where: bonds (distance) C4'-P energy: -154.042 bonds (distance) P-C4' energy: -161.992 flat angles C4'-P-C4' energy: -161.404 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -189.552 Dist. restrs. and SS energy: 18.432 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2122.557230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.557230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.851949 (E_RNA) where: Base-Base interactions energy: -1416.565 where: short stacking energy: -564.479 Base-Backbone interact. energy: 0.590 local terms energy: -720.876800 where: bonds (distance) C4'-P energy: -154.885 bonds (distance) P-C4' energy: -141.070 flat angles C4'-P-C4' energy: -169.321 flat angles P-C4'-P energy: -88.771 tors. eta vs tors. theta energy: -166.831 Dist. restrs. and SS energy: 14.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1982.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.795943 (E_RNA) where: Base-Base interactions energy: -1380.323 where: short stacking energy: -551.698 Base-Backbone interact. energy: -3.638 local terms energy: -621.835011 where: bonds (distance) C4'-P energy: -101.329 bonds (distance) P-C4' energy: -124.474 flat angles C4'-P-C4' energy: -146.741 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -163.848 Dist. restrs. and SS energy: 23.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -3219.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3219.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.725779 (E_RNA) where: Base-Base interactions energy: -2206.902 where: short stacking energy: -931.509 Base-Backbone interact. energy: 2.747 local terms energy: -1017.569985 where: bonds (distance) C4'-P energy: -187.531 bonds (distance) P-C4' energy: -181.458 flat angles C4'-P-C4' energy: -216.712 flat angles P-C4'-P energy: -134.321 tors. eta vs tors. theta energy: -297.548 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -3068.080695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.080695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.652180 (E_RNA) where: Base-Base interactions energy: -2107.494 where: short stacking energy: -861.374 Base-Backbone interact. energy: -6.432 local terms energy: -956.725996 where: bonds (distance) C4'-P energy: -182.766 bonds (distance) P-C4' energy: -170.981 flat angles C4'-P-C4' energy: -200.393 flat angles P-C4'-P energy: -134.487 tors. eta vs tors. theta energy: -268.099 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2960.612578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.612578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.403088 (E_RNA) where: Base-Base interactions energy: -1988.719 where: short stacking energy: -861.359 Base-Backbone interact. energy: 2.930 local terms energy: -978.613882 where: bonds (distance) C4'-P energy: -165.954 bonds (distance) P-C4' energy: -185.502 flat angles C4'-P-C4' energy: -212.946 flat angles P-C4'-P energy: -128.342 tors. eta vs tors. theta energy: -285.870 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2854.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.499677 (E_RNA) where: Base-Base interactions energy: -1951.727 where: short stacking energy: -820.303 Base-Backbone interact. energy: 0.002 local terms energy: -905.773838 where: bonds (distance) C4'-P energy: -148.385 bonds (distance) P-C4' energy: -150.685 flat angles C4'-P-C4' energy: -199.118 flat angles P-C4'-P energy: -142.907 tors. eta vs tors. theta energy: -264.678 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2815.041274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.041274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.699077 (E_RNA) where: Base-Base interactions energy: -1917.994 where: short stacking energy: -813.257 Base-Backbone interact. energy: 2.086 local terms energy: -901.791139 where: bonds (distance) C4'-P energy: -167.319 bonds (distance) P-C4' energy: -160.874 flat angles C4'-P-C4' energy: -209.158 flat angles P-C4'-P energy: -101.835 tors. eta vs tors. theta energy: -262.605 Dist. restrs. and SS energy: 2.658 (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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2471.959680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.959680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.341121 (E_RNA) where: Base-Base interactions energy: -1684.104 where: short stacking energy: -671.968 Base-Backbone interact. energy: 1.407 local terms energy: -796.643984 where: bonds (distance) C4'-P energy: -149.384 bonds (distance) P-C4' energy: -165.720 flat angles C4'-P-C4' energy: -166.384 flat angles P-C4'-P energy: -110.444 tors. eta vs tors. theta energy: -204.712 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2367.271765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.271765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.180669 (E_RNA) where: Base-Base interactions energy: -1599.480 where: short stacking energy: -665.515 Base-Backbone interact. energy: -1.487 local terms energy: -776.213351 where: bonds (distance) C4'-P energy: -146.637 bonds (distance) P-C4' energy: -144.023 flat angles C4'-P-C4' energy: -188.664 flat angles P-C4'-P energy: -105.934 tors. eta vs tors. theta energy: -190.956 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2277.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.206230 (E_RNA) where: Base-Base interactions energy: -1532.249 where: short stacking energy: -603.593 Base-Backbone interact. energy: 2.804 local terms energy: -758.761222 where: bonds (distance) C4'-P energy: -144.661 bonds (distance) P-C4' energy: -176.365 flat angles C4'-P-C4' energy: -156.921 flat angles P-C4'-P energy: -106.127 tors. eta vs tors. theta energy: -174.688 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2108.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.335496 (E_RNA) where: Base-Base interactions energy: -1432.125 where: short stacking energy: -555.699 Base-Backbone interact. energy: -3.041 local terms energy: -702.169844 where: bonds (distance) C4'-P energy: -140.192 bonds (distance) P-C4' energy: -146.675 flat angles C4'-P-C4' energy: -168.662 flat angles P-C4'-P energy: -91.918 tors. eta vs tors. theta energy: -154.723 Dist. restrs. and SS energy: 28.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -2095.862892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.862892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.514510 (E_RNA) where: Base-Base interactions energy: -1400.408 where: short stacking energy: -550.407 Base-Backbone interact. energy: -2.108 local terms energy: -712.997807 where: bonds (distance) C4'-P energy: -146.162 bonds (distance) P-C4' energy: -149.627 flat angles C4'-P-C4' energy: -133.982 flat angles P-C4'-P energy: -96.881 tors. eta vs tors. theta energy: -186.346 Dist. restrs. and SS energy: 19.652 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -3192.967478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.967478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.639534 (E_RNA) where: Base-Base interactions energy: -2205.690 where: short stacking energy: -892.531 Base-Backbone interact. energy: 0.313 local terms energy: -990.262126 where: bonds (distance) C4'-P energy: -194.579 bonds (distance) P-C4' energy: -173.973 flat angles C4'-P-C4' energy: -195.851 flat angles P-C4'-P energy: -143.465 tors. eta vs tors. theta energy: -282.395 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -3105.006680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.006680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.014087 (E_RNA) where: Base-Base interactions energy: -2137.723 where: short stacking energy: -900.112 Base-Backbone interact. energy: -4.868 local terms energy: -967.423549 where: bonds (distance) C4'-P energy: -176.660 bonds (distance) P-C4' energy: -156.194 flat angles C4'-P-C4' energy: -197.841 flat angles P-C4'-P energy: -148.938 tors. eta vs tors. theta energy: -287.790 Dist. restrs. and SS energy: 5.007 (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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2891.927401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.414428 (E_RNA) where: Base-Base interactions energy: -1971.222 where: short stacking energy: -812.878 Base-Backbone interact. energy: -1.582 local terms energy: -921.610982 where: bonds (distance) C4'-P energy: -170.450 bonds (distance) P-C4' energy: -168.930 flat angles C4'-P-C4' energy: -186.302 flat angles P-C4'-P energy: -121.620 tors. eta vs tors. theta energy: -274.310 Dist. restrs. and SS energy: 2.487 (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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2860.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.655471 (E_RNA) where: Base-Base interactions energy: -1940.440 where: short stacking energy: -825.963 Base-Backbone interact. energy: -3.744 local terms energy: -919.471112 where: bonds (distance) C4'-P energy: -159.436 bonds (distance) P-C4' energy: -146.061 flat angles C4'-P-C4' energy: -203.850 flat angles P-C4'-P energy: -128.264 tors. eta vs tors. theta energy: -281.860 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2748.900241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.900241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.662307 (E_RNA) where: Base-Base interactions energy: -1865.465 where: short stacking energy: -784.727 Base-Backbone interact. energy: -4.111 local terms energy: -885.086397 where: bonds (distance) C4'-P energy: -156.197 bonds (distance) P-C4' energy: -158.012 flat angles C4'-P-C4' energy: -198.058 flat angles P-C4'-P energy: -108.109 tors. eta vs tors. theta energy: -264.710 Dist. restrs. and SS energy: 5.762 (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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2519.002081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.002081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.510478 (E_RNA) where: Base-Base interactions energy: -1711.409 where: short stacking energy: -673.517 Base-Backbone interact. energy: 1.348 local terms energy: -817.450067 where: bonds (distance) C4'-P energy: -166.041 bonds (distance) P-C4' energy: -146.963 flat angles C4'-P-C4' energy: -187.936 flat angles P-C4'-P energy: -112.713 tors. eta vs tors. theta energy: -203.796 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2431.191182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.191182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.775472 (E_RNA) where: Base-Base interactions energy: -1659.262 where: short stacking energy: -679.425 Base-Backbone interact. energy: -2.459 local terms energy: -780.054827 where: bonds (distance) C4'-P energy: -132.404 bonds (distance) P-C4' energy: -157.958 flat angles C4'-P-C4' energy: -166.909 flat angles P-C4'-P energy: -104.024 tors. eta vs tors. theta energy: -218.760 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2209.933700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.933700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.370134 (E_RNA) where: Base-Base interactions energy: -1498.144 where: short stacking energy: -605.611 Base-Backbone interact. energy: 3.133 local terms energy: -726.358790 where: bonds (distance) C4'-P energy: -132.634 bonds (distance) P-C4' energy: -137.815 flat angles C4'-P-C4' energy: -151.542 flat angles P-C4'-P energy: -112.004 tors. eta vs tors. theta energy: -192.365 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2160.087822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.087822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.940472 (E_RNA) where: Base-Base interactions energy: -1463.965 where: short stacking energy: -603.100 Base-Backbone interact. energy: 2.804 local terms energy: -710.779680 where: bonds (distance) C4'-P energy: -142.229 bonds (distance) P-C4' energy: -138.819 flat angles C4'-P-C4' energy: -155.740 flat angles P-C4'-P energy: -90.607 tors. eta vs tors. theta energy: -183.385 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -2023.607289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.607289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.011130 (E_RNA) where: Base-Base interactions energy: -1385.268 where: short stacking energy: -558.827 Base-Backbone interact. energy: 1.056 local terms energy: -661.799019 where: bonds (distance) C4'-P energy: -137.595 bonds (distance) P-C4' energy: -135.726 flat angles C4'-P-C4' energy: -154.133 flat angles P-C4'-P energy: -72.196 tors. eta vs tors. theta energy: -162.149 Dist. restrs. and SS energy: 22.404 (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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -3206.579558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.579558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.807894 (E_RNA) where: Base-Base interactions energy: -2204.127 where: short stacking energy: -897.273 Base-Backbone interact. energy: -2.341 local terms energy: -1003.339905 where: bonds (distance) C4'-P energy: -190.104 bonds (distance) P-C4' energy: -173.532 flat angles C4'-P-C4' energy: -210.913 flat angles P-C4'-P energy: -150.676 tors. eta vs tors. theta energy: -278.114 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -3069.864496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.864496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.149948 (E_RNA) where: Base-Base interactions energy: -2108.739 where: short stacking energy: -866.260 Base-Backbone interact. energy: -2.588 local terms energy: -960.823018 where: bonds (distance) C4'-P energy: -175.131 bonds (distance) P-C4' energy: -176.985 flat angles C4'-P-C4' energy: -208.571 flat angles P-C4'-P energy: -134.172 tors. eta vs tors. theta energy: -265.965 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2884.252131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.252131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.812033 (E_RNA) where: Base-Base interactions energy: -1920.527 where: short stacking energy: -802.934 Base-Backbone interact. energy: -2.759 local terms energy: -965.525491 where: bonds (distance) C4'-P energy: -184.372 bonds (distance) P-C4' energy: -180.117 flat angles C4'-P-C4' energy: -205.470 flat angles P-C4'-P energy: -126.722 tors. eta vs tors. theta energy: -268.844 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2870.301151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.301151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.790763 (E_RNA) where: Base-Base interactions energy: -1956.950 where: short stacking energy: -803.456 Base-Backbone interact. energy: -0.371 local terms energy: -914.469423 where: bonds (distance) C4'-P energy: -170.492 bonds (distance) P-C4' energy: -158.169 flat angles C4'-P-C4' energy: -184.384 flat angles P-C4'-P energy: -135.941 tors. eta vs tors. theta energy: -265.483 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2737.226219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.226219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.912531 (E_RNA) where: Base-Base interactions energy: -1832.985 where: short stacking energy: -770.161 Base-Backbone interact. energy: -0.730 local terms energy: -908.197283 where: bonds (distance) C4'-P energy: -163.016 bonds (distance) P-C4' energy: -180.922 flat angles C4'-P-C4' energy: -188.181 flat angles P-C4'-P energy: -131.754 tors. eta vs tors. theta energy: -244.325 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2551.208012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.208012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.054931 (E_RNA) where: Base-Base interactions energy: -1733.403 where: short stacking energy: -696.334 Base-Backbone interact. energy: 2.564 local terms energy: -830.215953 where: bonds (distance) C4'-P energy: -149.740 bonds (distance) P-C4' energy: -154.657 flat angles C4'-P-C4' energy: -189.069 flat angles P-C4'-P energy: -109.620 tors. eta vs tors. theta energy: -227.131 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2441.407366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.407366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.392970 (E_RNA) where: Base-Base interactions energy: -1666.244 where: short stacking energy: -678.913 Base-Backbone interact. energy: -1.171 local terms energy: -784.978032 where: bonds (distance) C4'-P energy: -154.128 bonds (distance) P-C4' energy: -145.505 flat angles C4'-P-C4' energy: -175.887 flat angles P-C4'-P energy: -103.449 tors. eta vs tors. theta energy: -206.010 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2284.373631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.373631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.429616 (E_RNA) where: Base-Base interactions energy: -1541.142 where: short stacking energy: -613.621 Base-Backbone interact. energy: 2.127 local terms energy: -753.415157 where: bonds (distance) C4'-P energy: -154.429 bonds (distance) P-C4' energy: -151.880 flat angles C4'-P-C4' energy: -164.624 flat angles P-C4'-P energy: -105.868 tors. eta vs tors. theta energy: -176.614 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2183.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.164142 (E_RNA) where: Base-Base interactions energy: -1510.707 where: short stacking energy: -601.703 Base-Backbone interact. energy: 5.036 local terms energy: -692.493550 where: bonds (distance) C4'-P energy: -138.714 bonds (distance) P-C4' energy: -134.036 flat angles C4'-P-C4' energy: -157.424 flat angles P-C4'-P energy: -84.771 tors. eta vs tors. theta energy: -177.549 Dist. restrs. and SS energy: 14.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -2022.446836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.446836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.694409 (E_RNA) where: Base-Base interactions energy: -1391.949 where: short stacking energy: -551.647 Base-Backbone interact. energy: 3.272 local terms energy: -656.017674 where: bonds (distance) C4'-P energy: -131.845 bonds (distance) P-C4' energy: -146.680 flat angles C4'-P-C4' energy: -136.551 flat angles P-C4'-P energy: -82.326 tors. eta vs tors. theta energy: -158.616 Dist. restrs. and SS energy: 22.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -3181.373649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.373649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.365763 (E_RNA) where: Base-Base interactions energy: -2198.359 where: short stacking energy: -908.950 Base-Backbone interact. energy: -3.623 local terms energy: -982.383530 where: bonds (distance) C4'-P energy: -176.323 bonds (distance) P-C4' energy: -172.959 flat angles C4'-P-C4' energy: -215.519 flat angles P-C4'-P energy: -140.189 tors. eta vs tors. theta energy: -277.394 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -3070.830315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.830315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.165191 (E_RNA) where: Base-Base interactions energy: -2099.912 where: short stacking energy: -875.070 Base-Backbone interact. energy: 0.946 local terms energy: -974.199194 where: bonds (distance) C4'-P energy: -188.096 bonds (distance) P-C4' energy: -183.893 flat angles C4'-P-C4' energy: -204.116 flat angles P-C4'-P energy: -134.734 tors. eta vs tors. theta energy: -263.360 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2891.450006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.450006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.951917 (E_RNA) where: Base-Base interactions energy: -1984.964 where: short stacking energy: -828.252 Base-Backbone interact. energy: -3.415 local terms energy: -908.572578 where: bonds (distance) C4'-P energy: -158.013 bonds (distance) P-C4' energy: -174.242 flat angles C4'-P-C4' energy: -201.185 flat angles P-C4'-P energy: -120.617 tors. eta vs tors. theta energy: -254.516 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2794.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.635239 (E_RNA) where: Base-Base interactions energy: -1914.068 where: short stacking energy: -790.757 Base-Backbone interact. energy: -4.540 local terms energy: -880.027179 where: bonds (distance) C4'-P energy: -176.154 bonds (distance) P-C4' energy: -143.790 flat angles C4'-P-C4' energy: -187.005 flat angles P-C4'-P energy: -112.158 tors. eta vs tors. theta energy: -260.920 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2693.351961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.351961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.759366 (E_RNA) where: Base-Base interactions energy: -1854.050 where: short stacking energy: -754.569 Base-Backbone interact. energy: -1.412 local terms energy: -842.297171 where: bonds (distance) C4'-P energy: -180.106 bonds (distance) P-C4' energy: -145.310 flat angles C4'-P-C4' energy: -170.858 flat angles P-C4'-P energy: -124.685 tors. eta vs tors. theta energy: -221.338 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2503.928405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.928405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.101919 (E_RNA) where: Base-Base interactions energy: -1711.857 where: short stacking energy: -720.190 Base-Backbone interact. energy: 0.254 local terms energy: -804.499422 where: bonds (distance) C4'-P energy: -139.511 bonds (distance) P-C4' energy: -154.983 flat angles C4'-P-C4' energy: -180.471 flat angles P-C4'-P energy: -116.766 tors. eta vs tors. theta energy: -212.768 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2386.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.540263 (E_RNA) where: Base-Base interactions energy: -1609.796 where: short stacking energy: -649.452 Base-Backbone interact. energy: -1.568 local terms energy: -791.176212 where: bonds (distance) C4'-P energy: -155.465 bonds (distance) P-C4' energy: -143.835 flat angles C4'-P-C4' energy: -166.313 flat angles P-C4'-P energy: -114.117 tors. eta vs tors. theta energy: -211.446 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2226.234390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.234390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.171744 (E_RNA) where: Base-Base interactions energy: -1528.427 where: short stacking energy: -626.723 Base-Backbone interact. energy: -0.471 local terms energy: -708.273946 where: bonds (distance) C4'-P energy: -150.399 bonds (distance) P-C4' energy: -147.012 flat angles C4'-P-C4' energy: -141.212 flat angles P-C4'-P energy: -94.940 tors. eta vs tors. theta energy: -174.711 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2137.138078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.138078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.844610 (E_RNA) where: Base-Base interactions energy: -1471.745 where: short stacking energy: -597.352 Base-Backbone interact. energy: 1.379 local terms energy: -673.478613 where: bonds (distance) C4'-P energy: -146.392 bonds (distance) P-C4' energy: -135.450 flat angles C4'-P-C4' energy: -136.653 flat angles P-C4'-P energy: -99.400 tors. eta vs tors. theta energy: -155.583 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1990.019392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.019392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.947300 (E_RNA) where: Base-Base interactions energy: -1337.199 where: short stacking energy: -528.722 Base-Backbone interact. energy: 5.695 local terms energy: -688.443736 where: bonds (distance) C4'-P energy: -149.898 bonds (distance) P-C4' energy: -155.180 flat angles C4'-P-C4' energy: -153.405 flat angles P-C4'-P energy: -96.470 tors. eta vs tors. theta energy: -133.491 Dist. restrs. and SS energy: 29.928 (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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -3222.155732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.155732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3224.617755 (E_RNA) where: Base-Base interactions energy: -2213.502 where: short stacking energy: -894.784 Base-Backbone interact. energy: -0.229 local terms energy: -1010.886662 where: bonds (distance) C4'-P energy: -186.350 bonds (distance) P-C4' energy: -186.725 flat angles C4'-P-C4' energy: -206.463 flat angles P-C4'-P energy: -144.279 tors. eta vs tors. theta energy: -287.069 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -3046.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.735052 (E_RNA) where: Base-Base interactions energy: -2080.386 where: short stacking energy: -861.506 Base-Backbone interact. energy: -3.225 local terms energy: -966.123939 where: bonds (distance) C4'-P energy: -171.441 bonds (distance) P-C4' energy: -189.067 flat angles C4'-P-C4' energy: -192.534 flat angles P-C4'-P energy: -138.564 tors. eta vs tors. theta energy: -274.517 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2926.466947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.466947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.159091 (E_RNA) where: Base-Base interactions energy: -1983.076 where: short stacking energy: -820.449 Base-Backbone interact. energy: -2.921 local terms energy: -943.161927 where: bonds (distance) C4'-P energy: -158.274 bonds (distance) P-C4' energy: -174.338 flat angles C4'-P-C4' energy: -209.513 flat angles P-C4'-P energy: -136.544 tors. eta vs tors. theta energy: -264.494 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2889.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.016782 (E_RNA) where: Base-Base interactions energy: -1938.260 where: short stacking energy: -828.079 Base-Backbone interact. energy: -4.179 local terms energy: -950.578444 where: bonds (distance) C4'-P energy: -168.362 bonds (distance) P-C4' energy: -174.149 flat angles C4'-P-C4' energy: -188.470 flat angles P-C4'-P energy: -135.321 tors. eta vs tors. theta energy: -284.277 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2732.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.422831 (E_RNA) where: Base-Base interactions energy: -1848.736 where: short stacking energy: -741.662 Base-Backbone interact. energy: -2.156 local terms energy: -886.531142 where: bonds (distance) C4'-P energy: -159.780 bonds (distance) P-C4' energy: -181.895 flat angles C4'-P-C4' energy: -191.740 flat angles P-C4'-P energy: -112.026 tors. eta vs tors. theta energy: -241.090 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2520.031261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.031261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.964434 (E_RNA) where: Base-Base interactions energy: -1730.926 where: short stacking energy: -699.163 Base-Backbone interact. energy: 1.454 local terms energy: -803.492544 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -157.696 flat angles C4'-P-C4' energy: -183.192 flat angles P-C4'-P energy: -117.562 tors. eta vs tors. theta energy: -208.456 Dist. restrs. and SS energy: 12.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2416.144222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.144222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.292671 (E_RNA) where: Base-Base interactions energy: -1664.591 where: short stacking energy: -716.383 Base-Backbone interact. energy: 5.070 local terms energy: -765.771306 where: bonds (distance) C4'-P energy: -144.844 bonds (distance) P-C4' energy: -135.565 flat angles C4'-P-C4' energy: -162.062 flat angles P-C4'-P energy: -111.843 tors. eta vs tors. theta energy: -211.456 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2217.104204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.104204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.543715 (E_RNA) where: Base-Base interactions energy: -1475.779 where: short stacking energy: -593.609 Base-Backbone interact. energy: -0.503 local terms energy: -758.261061 where: bonds (distance) C4'-P energy: -153.961 bonds (distance) P-C4' energy: -156.829 flat angles C4'-P-C4' energy: -158.516 flat angles P-C4'-P energy: -107.700 tors. eta vs tors. theta energy: -181.255 Dist. restrs. and SS energy: 17.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2105.629739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.629739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.087998 (E_RNA) where: Base-Base interactions energy: -1444.111 where: short stacking energy: -583.979 Base-Backbone interact. energy: 8.238 local terms energy: -695.215812 where: bonds (distance) C4'-P energy: -154.490 bonds (distance) P-C4' energy: -141.705 flat angles C4'-P-C4' energy: -155.308 flat angles P-C4'-P energy: -91.108 tors. eta vs tors. theta energy: -152.605 Dist. restrs. and SS energy: 25.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -2008.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.456846 (E_RNA) where: Base-Base interactions energy: -1360.611 where: short stacking energy: -564.468 Base-Backbone interact. energy: 3.385 local terms energy: -669.230545 where: bonds (distance) C4'-P energy: -129.418 bonds (distance) P-C4' energy: -126.230 flat angles C4'-P-C4' energy: -154.728 flat angles P-C4'-P energy: -90.616 tors. eta vs tors. theta energy: -168.239 Dist. restrs. and SS energy: 17.551 (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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -3239.009856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.009856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.558130 (E_RNA) where: Base-Base interactions energy: -2267.773 where: short stacking energy: -909.309 Base-Backbone interact. energy: 4.171 local terms energy: -977.955761 where: bonds (distance) C4'-P energy: -182.539 bonds (distance) P-C4' energy: -176.696 flat angles C4'-P-C4' energy: -208.170 flat angles P-C4'-P energy: -133.540 tors. eta vs tors. theta energy: -277.011 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -3079.318932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.318932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.749947 (E_RNA) where: Base-Base interactions energy: -2101.741 where: short stacking energy: -879.385 Base-Backbone interact. energy: -4.418 local terms energy: -976.591307 where: bonds (distance) C4'-P energy: -177.964 bonds (distance) P-C4' energy: -184.473 flat angles C4'-P-C4' energy: -197.158 flat angles P-C4'-P energy: -135.687 tors. eta vs tors. theta energy: -281.309 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2878.917745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.917745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.109106 (E_RNA) where: Base-Base interactions energy: -1969.539 where: short stacking energy: -789.902 Base-Backbone interact. energy: 0.243 local terms energy: -912.813183 where: bonds (distance) C4'-P energy: -184.140 bonds (distance) P-C4' energy: -172.120 flat angles C4'-P-C4' energy: -193.414 flat angles P-C4'-P energy: -119.953 tors. eta vs tors. theta energy: -243.186 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2831.796177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.796177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.419087 (E_RNA) where: Base-Base interactions energy: -1916.667 where: short stacking energy: -800.005 Base-Backbone interact. energy: -1.606 local terms energy: -917.146114 where: bonds (distance) C4'-P energy: -163.139 bonds (distance) P-C4' energy: -174.077 flat angles C4'-P-C4' energy: -184.990 flat angles P-C4'-P energy: -124.641 tors. eta vs tors. theta energy: -270.299 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2773.088888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.088888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.116674 (E_RNA) where: Base-Base interactions energy: -1879.477 where: short stacking energy: -777.473 Base-Backbone interact. energy: -2.511 local terms energy: -894.128861 where: bonds (distance) C4'-P energy: -157.668 bonds (distance) P-C4' energy: -180.184 flat angles C4'-P-C4' energy: -186.060 flat angles P-C4'-P energy: -130.213 tors. eta vs tors. theta energy: -240.004 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2561.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.313903 (E_RNA) where: Base-Base interactions energy: -1739.460 where: short stacking energy: -718.078 Base-Backbone interact. energy: -2.371 local terms energy: -833.482992 where: bonds (distance) C4'-P energy: -155.328 bonds (distance) P-C4' energy: -175.267 flat angles C4'-P-C4' energy: -172.373 flat angles P-C4'-P energy: -116.603 tors. eta vs tors. theta energy: -213.913 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2423.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.877038 (E_RNA) where: Base-Base interactions energy: -1638.015 where: short stacking energy: -662.288 Base-Backbone interact. energy: -1.841 local terms energy: -791.021196 where: bonds (distance) C4'-P energy: -137.283 bonds (distance) P-C4' energy: -148.249 flat angles C4'-P-C4' energy: -184.402 flat angles P-C4'-P energy: -116.961 tors. eta vs tors. theta energy: -204.126 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2292.321511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.321511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.504958 (E_RNA) where: Base-Base interactions energy: -1580.672 where: short stacking energy: -651.028 Base-Backbone interact. energy: 4.936 local terms energy: -730.768255 where: bonds (distance) C4'-P energy: -140.307 bonds (distance) P-C4' energy: -142.107 flat angles C4'-P-C4' energy: -161.699 flat angles P-C4'-P energy: -109.275 tors. eta vs tors. theta energy: -177.381 Dist. restrs. and SS energy: 14.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2184.393396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.393396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.215676 (E_RNA) where: Base-Base interactions energy: -1492.504 where: short stacking energy: -587.525 Base-Backbone interact. energy: -0.985 local terms energy: -697.726983 where: bonds (distance) C4'-P energy: -118.453 bonds (distance) P-C4' energy: -146.379 flat angles C4'-P-C4' energy: -166.336 flat angles P-C4'-P energy: -100.104 tors. eta vs tors. theta energy: -166.455 Dist. restrs. and SS energy: 6.822 (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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -2036.429888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.429888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.534015 (E_RNA) where: Base-Base interactions energy: -1412.536 where: short stacking energy: -574.062 Base-Backbone interact. energy: 2.274 local terms energy: -650.271606 where: bonds (distance) C4'-P energy: -136.244 bonds (distance) P-C4' energy: -139.439 flat angles C4'-P-C4' energy: -137.253 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -159.139 Dist. restrs. and SS energy: 24.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -3196.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.285161 (E_RNA) where: Base-Base interactions energy: -2167.616 where: short stacking energy: -902.313 Base-Backbone interact. energy: -0.092 local terms energy: -1031.577423 where: bonds (distance) C4'-P energy: -196.080 bonds (distance) P-C4' energy: -201.001 flat angles C4'-P-C4' energy: -206.656 flat angles P-C4'-P energy: -144.827 tors. eta vs tors. theta energy: -283.014 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -3030.136840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.109501 (E_RNA) where: Base-Base interactions energy: -2072.868 where: short stacking energy: -872.621 Base-Backbone interact. energy: -2.988 local terms energy: -959.253733 where: bonds (distance) C4'-P energy: -170.549 bonds (distance) P-C4' energy: -175.319 flat angles C4'-P-C4' energy: -198.732 flat angles P-C4'-P energy: -129.169 tors. eta vs tors. theta energy: -285.485 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2926.772799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.772799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.511306 (E_RNA) where: Base-Base interactions energy: -2012.783 where: short stacking energy: -849.911 Base-Backbone interact. energy: 2.406 local terms energy: -919.134456 where: bonds (distance) C4'-P energy: -159.612 bonds (distance) P-C4' energy: -175.436 flat angles C4'-P-C4' energy: -184.444 flat angles P-C4'-P energy: -123.890 tors. eta vs tors. theta energy: -275.753 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2801.857563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.922580 (E_RNA) where: Base-Base interactions energy: -1928.829 where: short stacking energy: -822.742 Base-Backbone interact. energy: 1.106 local terms energy: -881.199634 where: bonds (distance) C4'-P energy: -181.573 bonds (distance) P-C4' energy: -154.004 flat angles C4'-P-C4' energy: -176.789 flat angles P-C4'-P energy: -109.930 tors. eta vs tors. theta energy: -258.904 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2707.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.733981 (E_RNA) where: Base-Base interactions energy: -1861.981 where: short stacking energy: -761.407 Base-Backbone interact. energy: -0.913 local terms energy: -851.840365 where: bonds (distance) C4'-P energy: -171.364 bonds (distance) P-C4' energy: -155.684 flat angles C4'-P-C4' energy: -182.130 flat angles P-C4'-P energy: -106.286 tors. eta vs tors. theta energy: -236.377 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2575.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.607053 (E_RNA) where: Base-Base interactions energy: -1702.856 where: short stacking energy: -726.729 Base-Backbone interact. energy: 4.338 local terms energy: -888.088767 where: bonds (distance) C4'-P energy: -168.450 bonds (distance) P-C4' energy: -165.335 flat angles C4'-P-C4' energy: -194.104 flat angles P-C4'-P energy: -130.476 tors. eta vs tors. theta energy: -229.724 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2389.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.442909 (E_RNA) where: Base-Base interactions energy: -1592.918 where: short stacking energy: -660.780 Base-Backbone interact. energy: 3.240 local terms energy: -813.764297 where: bonds (distance) C4'-P energy: -157.436 bonds (distance) P-C4' energy: -168.105 flat angles C4'-P-C4' energy: -184.029 flat angles P-C4'-P energy: -101.905 tors. eta vs tors. theta energy: -202.289 Dist. restrs. and SS energy: 13.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2270.884674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.884674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.112851 (E_RNA) where: Base-Base interactions energy: -1515.558 where: short stacking energy: -631.200 Base-Backbone interact. energy: -1.504 local terms energy: -774.050999 where: bonds (distance) C4'-P energy: -163.069 bonds (distance) P-C4' energy: -137.262 flat angles C4'-P-C4' energy: -177.437 flat angles P-C4'-P energy: -96.849 tors. eta vs tors. theta energy: -199.433 Dist. restrs. and SS energy: 20.228 (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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2160.077468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.077468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.492901 (E_RNA) where: Base-Base interactions energy: -1497.623 where: short stacking energy: -606.769 Base-Backbone interact. energy: -3.133 local terms energy: -675.736521 where: bonds (distance) C4'-P energy: -129.165 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -150.854 flat angles P-C4'-P energy: -95.145 tors. eta vs tors. theta energy: -187.350 Dist. restrs. and SS energy: 16.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1989.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.908342 (E_RNA) where: Base-Base interactions energy: -1370.040 where: short stacking energy: -553.616 Base-Backbone interact. energy: 2.051 local terms energy: -637.919241 where: bonds (distance) C4'-P energy: -128.092 bonds (distance) P-C4' energy: -142.541 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -98.363 tors. eta vs tors. theta energy: -145.074 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -3201.737506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.737506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.037666 (E_RNA) where: Base-Base interactions energy: -2216.096 where: short stacking energy: -912.516 Base-Backbone interact. energy: -2.470 local terms energy: -985.471606 where: bonds (distance) C4'-P energy: -170.348 bonds (distance) P-C4' energy: -183.274 flat angles C4'-P-C4' energy: -214.211 flat angles P-C4'-P energy: -135.996 tors. eta vs tors. theta energy: -281.643 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -3036.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.950561 (E_RNA) where: Base-Base interactions energy: -2083.821 where: short stacking energy: -850.644 Base-Backbone interact. energy: -3.552 local terms energy: -951.577781 where: bonds (distance) C4'-P energy: -160.711 bonds (distance) P-C4' energy: -167.605 flat angles C4'-P-C4' energy: -209.639 flat angles P-C4'-P energy: -131.134 tors. eta vs tors. theta energy: -282.489 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2947.561598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.561598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.904096 (E_RNA) where: Base-Base interactions energy: -2001.389 where: short stacking energy: -836.404 Base-Backbone interact. energy: -3.544 local terms energy: -946.971056 where: bonds (distance) C4'-P energy: -159.238 bonds (distance) P-C4' energy: -184.963 flat angles C4'-P-C4' energy: -206.317 flat angles P-C4'-P energy: -126.508 tors. eta vs tors. theta energy: -269.945 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2788.529691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.529691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.194086 (E_RNA) where: Base-Base interactions energy: -1900.740 where: short stacking energy: -792.563 Base-Backbone interact. energy: 0.391 local terms energy: -892.844894 where: bonds (distance) C4'-P energy: -165.048 bonds (distance) P-C4' energy: -160.777 flat angles C4'-P-C4' energy: -184.980 flat angles P-C4'-P energy: -124.236 tors. eta vs tors. theta energy: -257.804 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2708.723376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.723376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.798999 (E_RNA) where: Base-Base interactions energy: -1848.753 where: short stacking energy: -756.147 Base-Backbone interact. energy: 0.026 local terms energy: -864.071912 where: bonds (distance) C4'-P energy: -163.552 bonds (distance) P-C4' energy: -155.921 flat angles C4'-P-C4' energy: -190.679 flat angles P-C4'-P energy: -113.727 tors. eta vs tors. theta energy: -240.193 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2557.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.458023 (E_RNA) where: Base-Base interactions energy: -1738.740 where: short stacking energy: -736.404 Base-Backbone interact. energy: -3.348 local terms energy: -825.370826 where: bonds (distance) C4'-P energy: -159.820 bonds (distance) P-C4' energy: -147.329 flat angles C4'-P-C4' energy: -180.999 flat angles P-C4'-P energy: -111.832 tors. eta vs tors. theta energy: -225.391 Dist. restrs. and SS energy: 9.918 (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: 110 Temperature: 1.200000 Total energy: -2410.853051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.853051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.721339 (E_RNA) where: Base-Base interactions energy: -1625.265 where: short stacking energy: -675.656 Base-Backbone interact. energy: -1.220 local terms energy: -796.236308 where: bonds (distance) C4'-P energy: -149.954 bonds (distance) P-C4' energy: -149.747 flat angles C4'-P-C4' energy: -178.363 flat angles P-C4'-P energy: -119.162 tors. eta vs tors. theta energy: -199.010 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2257.223989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.223989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.399251 (E_RNA) where: Base-Base interactions energy: -1542.649 where: short stacking energy: -636.142 Base-Backbone interact. energy: -0.227 local terms energy: -727.522715 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -140.571 flat angles C4'-P-C4' energy: -163.387 flat angles P-C4'-P energy: -98.990 tors. eta vs tors. theta energy: -193.946 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2099.010313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.010313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.252274 (E_RNA) where: Base-Base interactions energy: -1432.854 where: short stacking energy: -573.894 Base-Backbone interact. energy: 5.445 local terms energy: -686.842791 where: bonds (distance) C4'-P energy: -132.661 bonds (distance) P-C4' energy: -162.781 flat angles C4'-P-C4' energy: -154.653 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -160.058 Dist. restrs. and SS energy: 15.242 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1958.409423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.409423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.684237 (E_RNA) where: Base-Base interactions energy: -1338.368 where: short stacking energy: -546.079 Base-Backbone interact. energy: 1.756 local terms energy: -653.071981 where: bonds (distance) C4'-P energy: -148.143 bonds (distance) P-C4' energy: -132.719 flat angles C4'-P-C4' energy: -130.845 flat angles P-C4'-P energy: -95.721 tors. eta vs tors. theta energy: -145.643 Dist. restrs. and SS energy: 31.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -3171.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.638495 (E_RNA) where: Base-Base interactions energy: -2198.418 where: short stacking energy: -894.514 Base-Backbone interact. energy: 1.603 local terms energy: -977.822859 where: bonds (distance) C4'-P energy: -176.859 bonds (distance) P-C4' energy: -186.459 flat angles C4'-P-C4' energy: -185.222 flat angles P-C4'-P energy: -152.431 tors. eta vs tors. theta energy: -276.852 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -3080.783113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.783113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.597529 (E_RNA) where: Base-Base interactions energy: -2092.645 where: short stacking energy: -892.414 Base-Backbone interact. energy: -2.513 local terms energy: -988.439034 where: bonds (distance) C4'-P energy: -186.915 bonds (distance) P-C4' energy: -180.565 flat angles C4'-P-C4' energy: -203.078 flat angles P-C4'-P energy: -138.417 tors. eta vs tors. theta energy: -279.464 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2934.686200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.686200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.512176 (E_RNA) where: Base-Base interactions energy: -2003.676 where: short stacking energy: -872.463 Base-Backbone interact. energy: -2.986 local terms energy: -931.849935 where: bonds (distance) C4'-P energy: -163.243 bonds (distance) P-C4' energy: -159.501 flat angles C4'-P-C4' energy: -197.313 flat angles P-C4'-P energy: -131.248 tors. eta vs tors. theta energy: -280.544 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2782.722057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.722057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.761839 (E_RNA) where: Base-Base interactions energy: -1941.978 where: short stacking energy: -798.882 Base-Backbone interact. energy: -2.826 local terms energy: -841.958080 where: bonds (distance) C4'-P energy: -153.137 bonds (distance) P-C4' energy: -161.175 flat angles C4'-P-C4' energy: -174.622 flat angles P-C4'-P energy: -115.888 tors. eta vs tors. theta energy: -237.135 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2728.194499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.194499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.692702 (E_RNA) where: Base-Base interactions energy: -1864.184 where: short stacking energy: -769.806 Base-Backbone interact. energy: 1.543 local terms energy: -868.051096 where: bonds (distance) C4'-P energy: -169.874 bonds (distance) P-C4' energy: -143.842 flat angles C4'-P-C4' energy: -181.045 flat angles P-C4'-P energy: -130.787 tors. eta vs tors. theta energy: -242.502 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2501.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.905817 (E_RNA) where: Base-Base interactions energy: -1706.324 where: short stacking energy: -695.064 Base-Backbone interact. energy: 2.199 local terms energy: -804.780012 where: bonds (distance) C4'-P energy: -127.040 bonds (distance) P-C4' energy: -155.637 flat angles C4'-P-C4' energy: -187.293 flat angles P-C4'-P energy: -118.645 tors. eta vs tors. theta energy: -216.165 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2440.286124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.563284 (E_RNA) where: Base-Base interactions energy: -1640.498 where: short stacking energy: -659.314 Base-Backbone interact. energy: -1.533 local terms energy: -809.532100 where: bonds (distance) C4'-P energy: -143.985 bonds (distance) P-C4' energy: -166.805 flat angles C4'-P-C4' energy: -181.963 flat angles P-C4'-P energy: -109.061 tors. eta vs tors. theta energy: -207.718 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2260.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.200100 (E_RNA) where: Base-Base interactions energy: -1509.644 where: short stacking energy: -593.707 Base-Backbone interact. energy: -3.968 local terms energy: -759.588426 where: bonds (distance) C4'-P energy: -156.682 bonds (distance) P-C4' energy: -162.368 flat angles C4'-P-C4' energy: -155.091 flat angles P-C4'-P energy: -118.420 tors. eta vs tors. theta energy: -167.027 Dist. restrs. and SS energy: 13.081 (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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2149.435760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.435760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.323377 (E_RNA) where: Base-Base interactions energy: -1494.341 where: short stacking energy: -617.742 Base-Backbone interact. energy: 0.461 local terms energy: -674.443695 where: bonds (distance) C4'-P energy: -128.859 bonds (distance) P-C4' energy: -123.481 flat angles C4'-P-C4' energy: -166.085 flat angles P-C4'-P energy: -85.022 tors. eta vs tors. theta energy: -170.997 Dist. restrs. and SS energy: 18.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1978.890679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.890679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.973316 (E_RNA) where: Base-Base interactions energy: -1360.020 where: short stacking energy: -551.249 Base-Backbone interact. energy: 2.963 local terms energy: -642.916051 where: bonds (distance) C4'-P energy: -121.956 bonds (distance) P-C4' energy: -144.659 flat angles C4'-P-C4' energy: -134.074 flat angles P-C4'-P energy: -96.121 tors. eta vs tors. theta energy: -146.106 Dist. restrs. and SS energy: 21.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -3189.518090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.518090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3192.157726 (E_RNA) where: Base-Base interactions energy: -2204.710 where: short stacking energy: -906.277 Base-Backbone interact. energy: -2.479 local terms energy: -984.968991 where: bonds (distance) C4'-P energy: -184.237 bonds (distance) P-C4' energy: -187.027 flat angles C4'-P-C4' energy: -199.349 flat angles P-C4'-P energy: -125.715 tors. eta vs tors. theta energy: -288.641 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -3098.459621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.459621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.993617 (E_RNA) where: Base-Base interactions energy: -2152.098 where: short stacking energy: -867.325 Base-Backbone interact. energy: -3.124 local terms energy: -946.771643 where: bonds (distance) C4'-P energy: -143.131 bonds (distance) P-C4' energy: -177.440 flat angles C4'-P-C4' energy: -197.672 flat angles P-C4'-P energy: -149.673 tors. eta vs tors. theta energy: -278.856 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2934.101757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.101757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.556677 (E_RNA) where: Base-Base interactions energy: -1990.850 where: short stacking energy: -839.085 Base-Backbone interact. energy: -0.143 local terms energy: -948.564436 where: bonds (distance) C4'-P energy: -181.548 bonds (distance) P-C4' energy: -176.215 flat angles C4'-P-C4' energy: -193.758 flat angles P-C4'-P energy: -140.746 tors. eta vs tors. theta energy: -256.297 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2865.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.386423 (E_RNA) where: Base-Base interactions energy: -1929.410 where: short stacking energy: -832.186 Base-Backbone interact. energy: -2.508 local terms energy: -937.469120 where: bonds (distance) C4'-P energy: -158.449 bonds (distance) P-C4' energy: -177.001 flat angles C4'-P-C4' energy: -216.669 flat angles P-C4'-P energy: -127.653 tors. eta vs tors. theta energy: -257.697 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2703.138675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.138675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.456541 (E_RNA) where: Base-Base interactions energy: -1855.349 where: short stacking energy: -786.478 Base-Backbone interact. energy: -3.144 local terms energy: -852.964024 where: bonds (distance) C4'-P energy: -149.472 bonds (distance) P-C4' energy: -151.995 flat angles C4'-P-C4' energy: -176.620 flat angles P-C4'-P energy: -136.258 tors. eta vs tors. theta energy: -238.620 Dist. restrs. and SS energy: 8.318 (S_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: -2555.911924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.911924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.521765 (E_RNA) where: Base-Base interactions energy: -1717.114 where: short stacking energy: -707.687 Base-Backbone interact. energy: -2.136 local terms energy: -846.271724 where: bonds (distance) C4'-P energy: -167.521 bonds (distance) P-C4' energy: -166.244 flat angles C4'-P-C4' energy: -173.712 flat angles P-C4'-P energy: -129.995 tors. eta vs tors. theta energy: -208.800 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2398.777619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.956762 (E_RNA) where: Base-Base interactions energy: -1622.176 where: short stacking energy: -667.255 Base-Backbone interact. energy: -1.145 local terms energy: -784.635612 where: bonds (distance) C4'-P energy: -141.928 bonds (distance) P-C4' energy: -146.371 flat angles C4'-P-C4' energy: -177.206 flat angles P-C4'-P energy: -120.666 tors. eta vs tors. theta energy: -198.465 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2225.359526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.359526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.253765 (E_RNA) where: Base-Base interactions energy: -1511.216 where: short stacking energy: -594.748 Base-Backbone interact. energy: 5.600 local terms energy: -731.638432 where: bonds (distance) C4'-P energy: -137.416 bonds (distance) P-C4' energy: -142.258 flat angles C4'-P-C4' energy: -168.901 flat angles P-C4'-P energy: -108.237 tors. eta vs tors. theta energy: -174.827 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2207.191313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.191313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.702953 (E_RNA) where: Base-Base interactions energy: -1465.306 where: short stacking energy: -584.352 Base-Backbone interact. energy: 1.972 local terms energy: -750.368499 where: bonds (distance) C4'-P energy: -153.832 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -163.025 flat angles P-C4'-P energy: -123.071 tors. eta vs tors. theta energy: -182.208 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1966.926529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.926529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.756754 (E_RNA) where: Base-Base interactions energy: -1349.657 where: short stacking energy: -549.585 Base-Backbone interact. energy: -1.609 local terms energy: -640.490157 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -139.222 flat angles C4'-P-C4' energy: -151.567 flat angles P-C4'-P energy: -87.713 tors. eta vs tors. theta energy: -138.291 Dist. restrs. and SS energy: 24.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -3176.407334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.407334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3178.479040 (E_RNA) where: Base-Base interactions energy: -2186.259 where: short stacking energy: -894.635 Base-Backbone interact. energy: 7.753 local terms energy: -999.972729 where: bonds (distance) C4'-P energy: -176.035 bonds (distance) P-C4' energy: -178.998 flat angles C4'-P-C4' energy: -220.141 flat angles P-C4'-P energy: -141.712 tors. eta vs tors. theta energy: -283.087 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -3098.130472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.130472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.654107 (E_RNA) where: Base-Base interactions energy: -2133.303 where: short stacking energy: -861.757 Base-Backbone interact. energy: -2.342 local terms energy: -966.009080 where: bonds (distance) C4'-P energy: -158.529 bonds (distance) P-C4' energy: -175.100 flat angles C4'-P-C4' energy: -213.137 flat angles P-C4'-P energy: -136.403 tors. eta vs tors. theta energy: -282.841 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2901.706802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.706802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.656703 (E_RNA) where: Base-Base interactions energy: -1991.293 where: short stacking energy: -829.870 Base-Backbone interact. energy: 0.995 local terms energy: -914.359400 where: bonds (distance) C4'-P energy: -160.346 bonds (distance) P-C4' energy: -166.233 flat angles C4'-P-C4' energy: -195.030 flat angles P-C4'-P energy: -125.724 tors. eta vs tors. theta energy: -267.026 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2830.764537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.571593 (E_RNA) where: Base-Base interactions energy: -1953.648 where: short stacking energy: -819.222 Base-Backbone interact. energy: -0.332 local terms energy: -879.591003 where: bonds (distance) C4'-P energy: -137.651 bonds (distance) P-C4' energy: -171.054 flat angles C4'-P-C4' energy: -204.322 flat angles P-C4'-P energy: -112.825 tors. eta vs tors. theta energy: -253.739 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2668.211336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.211336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.607909 (E_RNA) where: Base-Base interactions energy: -1823.552 where: short stacking energy: -751.387 Base-Backbone interact. energy: 2.752 local terms energy: -850.807720 where: bonds (distance) C4'-P energy: -147.217 bonds (distance) P-C4' energy: -157.496 flat angles C4'-P-C4' energy: -185.030 flat angles P-C4'-P energy: -116.461 tors. eta vs tors. theta energy: -244.604 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2469.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.866263 (E_RNA) where: Base-Base interactions energy: -1677.533 where: short stacking energy: -682.057 Base-Backbone interact. energy: 1.002 local terms energy: -808.335461 where: bonds (distance) C4'-P energy: -149.690 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -195.813 flat angles P-C4'-P energy: -117.859 tors. eta vs tors. theta energy: -204.243 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2467.470024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.470024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.180793 (E_RNA) where: Base-Base interactions energy: -1642.524 where: short stacking energy: -684.317 Base-Backbone interact. energy: -1.804 local terms energy: -835.852287 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -154.921 flat angles C4'-P-C4' energy: -187.921 flat angles P-C4'-P energy: -142.957 tors. eta vs tors. theta energy: -207.416 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2291.730892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.024588 (E_RNA) where: Base-Base interactions energy: -1571.228 where: short stacking energy: -651.012 Base-Backbone interact. energy: 6.108 local terms energy: -739.905189 where: bonds (distance) C4'-P energy: -146.272 bonds (distance) P-C4' energy: -139.817 flat angles C4'-P-C4' energy: -156.665 flat angles P-C4'-P energy: -104.403 tors. eta vs tors. theta energy: -192.748 Dist. restrs. and SS energy: 13.294 (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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2166.189525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.189525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.062762 (E_RNA) where: Base-Base interactions energy: -1455.699 where: short stacking energy: -592.617 Base-Backbone interact. energy: -2.977 local terms energy: -724.387468 where: bonds (distance) C4'-P energy: -139.738 bonds (distance) P-C4' energy: -150.231 flat angles C4'-P-C4' energy: -167.051 flat angles P-C4'-P energy: -95.027 tors. eta vs tors. theta energy: -172.341 Dist. restrs. and SS energy: 16.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1923.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.137951 (E_RNA) where: Base-Base interactions energy: -1325.044 where: short stacking energy: -504.820 Base-Backbone interact. energy: -3.151 local terms energy: -626.943005 where: bonds (distance) C4'-P energy: -136.029 bonds (distance) P-C4' energy: -107.375 flat angles C4'-P-C4' energy: -136.835 flat angles P-C4'-P energy: -94.980 tors. eta vs tors. theta energy: -151.724 Dist. restrs. and SS energy: 31.612 (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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -3197.977631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3197.977631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.359767 (E_RNA) where: Base-Base interactions energy: -2221.734 where: short stacking energy: -904.442 Base-Backbone interact. energy: 0.316 local terms energy: -979.941949 where: bonds (distance) C4'-P energy: -184.358 bonds (distance) P-C4' energy: -176.587 flat angles C4'-P-C4' energy: -199.103 flat angles P-C4'-P energy: -128.579 tors. eta vs tors. theta energy: -291.315 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -3091.461649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.461649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.648518 (E_RNA) where: Base-Base interactions energy: -2153.216 where: short stacking energy: -887.184 Base-Backbone interact. energy: -3.980 local terms energy: -936.452247 where: bonds (distance) C4'-P energy: -157.323 bonds (distance) P-C4' energy: -163.799 flat angles C4'-P-C4' energy: -200.905 flat angles P-C4'-P energy: -137.920 tors. eta vs tors. theta energy: -276.506 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2904.939421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.939421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.562603 (E_RNA) where: Base-Base interactions energy: -1981.204 where: short stacking energy: -826.969 Base-Backbone interact. energy: -3.668 local terms energy: -924.690574 where: bonds (distance) C4'-P energy: -161.250 bonds (distance) P-C4' energy: -155.655 flat angles C4'-P-C4' energy: -202.595 flat angles P-C4'-P energy: -133.950 tors. eta vs tors. theta energy: -271.241 Dist. restrs. and SS energy: 4.623 (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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2853.361363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.361363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.881001 (E_RNA) where: Base-Base interactions energy: -1946.567 where: short stacking energy: -812.791 Base-Backbone interact. energy: -3.245 local terms energy: -907.069495 where: bonds (distance) C4'-P energy: -164.968 bonds (distance) P-C4' energy: -163.848 flat angles C4'-P-C4' energy: -190.633 flat angles P-C4'-P energy: -124.884 tors. eta vs tors. theta energy: -262.737 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2675.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.723185 (E_RNA) where: Base-Base interactions energy: -1809.341 where: short stacking energy: -746.932 Base-Backbone interact. energy: -1.679 local terms energy: -868.702331 where: bonds (distance) C4'-P energy: -171.902 bonds (distance) P-C4' energy: -156.934 flat angles C4'-P-C4' energy: -179.890 flat angles P-C4'-P energy: -120.588 tors. eta vs tors. theta energy: -239.389 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2561.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.105782 (E_RNA) where: Base-Base interactions energy: -1756.923 where: short stacking energy: -703.989 Base-Backbone interact. energy: 0.240 local terms energy: -815.423136 where: bonds (distance) C4'-P energy: -152.719 bonds (distance) P-C4' energy: -171.071 flat angles C4'-P-C4' energy: -170.500 flat angles P-C4'-P energy: -108.930 tors. eta vs tors. theta energy: -212.203 Dist. restrs. and SS energy: 10.180 (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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2364.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.949674 (E_RNA) where: Base-Base interactions energy: -1578.196 where: short stacking energy: -660.928 Base-Backbone interact. energy: 2.098 local terms energy: -799.851713 where: bonds (distance) C4'-P energy: -149.625 bonds (distance) P-C4' energy: -173.974 flat angles C4'-P-C4' energy: -176.845 flat angles P-C4'-P energy: -104.302 tors. eta vs tors. theta energy: -195.106 Dist. restrs. and SS energy: 11.586 (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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2284.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.906087 (E_RNA) where: Base-Base interactions energy: -1568.087 where: short stacking energy: -621.106 Base-Backbone interact. energy: -2.511 local terms energy: -725.308613 where: bonds (distance) C4'-P energy: -126.331 bonds (distance) P-C4' energy: -138.265 flat angles C4'-P-C4' energy: -178.948 flat angles P-C4'-P energy: -107.143 tors. eta vs tors. theta energy: -174.621 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2173.362047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.362047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.068173 (E_RNA) where: Base-Base interactions energy: -1512.371 where: short stacking energy: -612.393 Base-Backbone interact. energy: -0.899 local terms energy: -676.797749 where: bonds (distance) C4'-P energy: -125.111 bonds (distance) P-C4' energy: -129.489 flat angles C4'-P-C4' energy: -156.745 flat angles P-C4'-P energy: -95.556 tors. eta vs tors. theta energy: -169.897 Dist. restrs. and SS energy: 16.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1999.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.758644 (E_RNA) where: Base-Base interactions energy: -1357.732 where: short stacking energy: -521.180 Base-Backbone interact. energy: 4.762 local terms energy: -681.788582 where: bonds (distance) C4'-P energy: -139.280 bonds (distance) P-C4' energy: -165.996 flat angles C4'-P-C4' energy: -150.429 flat angles P-C4'-P energy: -83.260 tors. eta vs tors. theta energy: -142.824 Dist. restrs. and SS energy: 34.910 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -3186.985214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.985214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.515133 (E_RNA) where: Base-Base interactions energy: -2210.659 where: short stacking energy: -921.277 Base-Backbone interact. energy: -1.413 local terms energy: -978.442570 where: bonds (distance) C4'-P energy: -163.465 bonds (distance) P-C4' energy: -171.875 flat angles C4'-P-C4' energy: -219.418 flat angles P-C4'-P energy: -145.864 tors. eta vs tors. theta energy: -277.820 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -3130.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.506438 (E_RNA) where: Base-Base interactions energy: -2168.015 where: short stacking energy: -888.096 Base-Backbone interact. energy: 1.252 local terms energy: -966.743810 where: bonds (distance) C4'-P energy: -176.983 bonds (distance) P-C4' energy: -189.816 flat angles C4'-P-C4' energy: -201.281 flat angles P-C4'-P energy: -126.792 tors. eta vs tors. theta energy: -271.871 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2951.226159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.226159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.002830 (E_RNA) where: Base-Base interactions energy: -2011.118 where: short stacking energy: -854.078 Base-Backbone interact. energy: -0.981 local terms energy: -942.904743 where: bonds (distance) C4'-P energy: -179.858 bonds (distance) P-C4' energy: -182.819 flat angles C4'-P-C4' energy: -184.376 flat angles P-C4'-P energy: -125.825 tors. eta vs tors. theta energy: -270.026 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2792.494481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.494481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.880472 (E_RNA) where: Base-Base interactions energy: -1936.145 where: short stacking energy: -792.207 Base-Backbone interact. energy: 0.349 local terms energy: -860.084139 where: bonds (distance) C4'-P energy: -150.436 bonds (distance) P-C4' energy: -164.002 flat angles C4'-P-C4' energy: -192.125 flat angles P-C4'-P energy: -114.435 tors. eta vs tors. theta energy: -239.087 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2644.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.012188 (E_RNA) where: Base-Base interactions energy: -1802.960 where: short stacking energy: -789.878 Base-Backbone interact. energy: 0.438 local terms energy: -844.489957 where: bonds (distance) C4'-P energy: -142.416 bonds (distance) P-C4' energy: -152.220 flat angles C4'-P-C4' energy: -183.348 flat angles P-C4'-P energy: -118.506 tors. eta vs tors. theta energy: -248.000 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2489.829157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.829157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.315854 (E_RNA) where: Base-Base interactions energy: -1692.468 where: short stacking energy: -688.939 Base-Backbone interact. energy: -0.630 local terms energy: -807.217526 where: bonds (distance) C4'-P energy: -148.195 bonds (distance) P-C4' energy: -164.606 flat angles C4'-P-C4' energy: -170.649 flat angles P-C4'-P energy: -115.097 tors. eta vs tors. theta energy: -208.671 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2418.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.947939 (E_RNA) where: Base-Base interactions energy: -1636.394 where: short stacking energy: -669.331 Base-Backbone interact. energy: 0.090 local terms energy: -790.644148 where: bonds (distance) C4'-P energy: -155.791 bonds (distance) P-C4' energy: -167.959 flat angles C4'-P-C4' energy: -163.308 flat angles P-C4'-P energy: -103.450 tors. eta vs tors. theta energy: -200.135 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2258.832417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.832417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.895038 (E_RNA) where: Base-Base interactions energy: -1514.774 where: short stacking energy: -602.293 Base-Backbone interact. energy: 0.311 local terms energy: -751.431707 where: bonds (distance) C4'-P energy: -131.150 bonds (distance) P-C4' energy: -152.753 flat angles C4'-P-C4' energy: -153.536 flat angles P-C4'-P energy: -116.494 tors. eta vs tors. theta energy: -197.499 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2208.790312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.790312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.257136 (E_RNA) where: Base-Base interactions energy: -1499.952 where: short stacking energy: -592.888 Base-Backbone interact. energy: 2.296 local terms energy: -723.601181 where: bonds (distance) C4'-P energy: -147.218 bonds (distance) P-C4' energy: -144.831 flat angles C4'-P-C4' energy: -141.530 flat angles P-C4'-P energy: -104.635 tors. eta vs tors. theta energy: -185.387 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1873.802860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.802860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.333537 (E_RNA) where: Base-Base interactions energy: -1272.547 where: short stacking energy: -488.554 Base-Backbone interact. energy: -4.259 local terms energy: -628.527878 where: bonds (distance) C4'-P energy: -130.805 bonds (distance) P-C4' energy: -135.865 flat angles C4'-P-C4' energy: -142.417 flat angles P-C4'-P energy: -84.384 tors. eta vs tors. theta energy: -135.057 Dist. restrs. and SS energy: 31.531 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -3203.030294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.030294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.927528 (E_RNA) where: Base-Base interactions energy: -2206.685 where: short stacking energy: -889.325 Base-Backbone interact. energy: -3.189 local terms energy: -995.053649 where: bonds (distance) C4'-P energy: -164.516 bonds (distance) P-C4' energy: -198.355 flat angles C4'-P-C4' energy: -206.698 flat angles P-C4'-P energy: -143.590 tors. eta vs tors. theta energy: -281.894 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -3109.787570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.620387 (E_RNA) where: Base-Base interactions energy: -2122.944 where: short stacking energy: -873.624 Base-Backbone interact. energy: -4.765 local terms energy: -984.911538 where: bonds (distance) C4'-P energy: -183.737 bonds (distance) P-C4' energy: -179.793 flat angles C4'-P-C4' energy: -209.712 flat angles P-C4'-P energy: -140.954 tors. eta vs tors. theta energy: -270.715 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2946.395543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.395543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.094772 (E_RNA) where: Base-Base interactions energy: -2045.759 where: short stacking energy: -863.604 Base-Backbone interact. energy: 0.912 local terms energy: -906.247738 where: bonds (distance) C4'-P energy: -148.860 bonds (distance) P-C4' energy: -177.196 flat angles C4'-P-C4' energy: -195.253 flat angles P-C4'-P energy: -125.521 tors. eta vs tors. theta energy: -259.418 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2833.850105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.850105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.283166 (E_RNA) where: Base-Base interactions energy: -1928.893 where: short stacking energy: -794.170 Base-Backbone interact. energy: -2.136 local terms energy: -906.254737 where: bonds (distance) C4'-P energy: -179.169 bonds (distance) P-C4' energy: -162.060 flat angles C4'-P-C4' energy: -182.718 flat angles P-C4'-P energy: -128.886 tors. eta vs tors. theta energy: -253.422 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2670.214516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.214516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.240037 (E_RNA) where: Base-Base interactions energy: -1789.073 where: short stacking energy: -776.374 Base-Backbone interact. energy: -1.547 local terms energy: -883.619965 where: bonds (distance) C4'-P energy: -163.382 bonds (distance) P-C4' energy: -172.084 flat angles C4'-P-C4' energy: -178.593 flat angles P-C4'-P energy: -123.386 tors. eta vs tors. theta energy: -246.176 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2534.353251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.353251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.950737 (E_RNA) where: Base-Base interactions energy: -1742.340 where: short stacking energy: -686.965 Base-Backbone interact. energy: -1.242 local terms energy: -800.368504 where: bonds (distance) C4'-P energy: -145.723 bonds (distance) P-C4' energy: -149.583 flat angles C4'-P-C4' energy: -170.981 flat angles P-C4'-P energy: -129.466 tors. eta vs tors. theta energy: -204.615 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2444.493789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.493789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.680949 (E_RNA) where: Base-Base interactions energy: -1654.863 where: short stacking energy: -707.760 Base-Backbone interact. energy: -1.980 local terms energy: -795.838072 where: bonds (distance) C4'-P energy: -138.803 bonds (distance) P-C4' energy: -164.384 flat angles C4'-P-C4' energy: -183.082 flat angles P-C4'-P energy: -99.102 tors. eta vs tors. theta energy: -210.467 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2186.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.360663 (E_RNA) where: Base-Base interactions energy: -1492.101 where: short stacking energy: -616.174 Base-Backbone interact. energy: 1.846 local terms energy: -704.105061 where: bonds (distance) C4'-P energy: -125.729 bonds (distance) P-C4' energy: -146.947 flat angles C4'-P-C4' energy: -158.226 flat angles P-C4'-P energy: -102.439 tors. eta vs tors. theta energy: -170.766 Dist. restrs. and SS energy: 8.046 (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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2139.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.021680 (E_RNA) where: Base-Base interactions energy: -1464.226 where: short stacking energy: -584.998 Base-Backbone interact. energy: -1.122 local terms energy: -690.673612 where: bonds (distance) C4'-P energy: -128.400 bonds (distance) P-C4' energy: -135.778 flat angles C4'-P-C4' energy: -159.243 flat angles P-C4'-P energy: -99.850 tors. eta vs tors. theta energy: -167.402 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1934.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.844037 (E_RNA) where: Base-Base interactions energy: -1311.329 where: short stacking energy: -541.470 Base-Backbone interact. energy: 1.679 local terms energy: -662.193140 where: bonds (distance) C4'-P energy: -152.696 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -155.911 flat angles P-C4'-P energy: -83.603 tors. eta vs tors. theta energy: -148.372 Dist. restrs. and SS energy: 37.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -3226.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3232.277796 (E_RNA) where: Base-Base interactions energy: -2217.586 where: short stacking energy: -901.633 Base-Backbone interact. energy: 3.235 local terms energy: -1017.926558 where: bonds (distance) C4'-P energy: -187.350 bonds (distance) P-C4' energy: -194.065 flat angles C4'-P-C4' energy: -209.561 flat angles P-C4'-P energy: -135.000 tors. eta vs tors. theta energy: -291.950 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -3101.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.228346 (E_RNA) where: Base-Base interactions energy: -2140.019 where: short stacking energy: -879.315 Base-Backbone interact. energy: 3.271 local terms energy: -970.480489 where: bonds (distance) C4'-P energy: -174.770 bonds (distance) P-C4' energy: -184.205 flat angles C4'-P-C4' energy: -213.598 flat angles P-C4'-P energy: -130.513 tors. eta vs tors. theta energy: -267.395 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2915.575791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.928999 (E_RNA) where: Base-Base interactions energy: -1973.823 where: short stacking energy: -837.450 Base-Backbone interact. energy: -4.380 local terms energy: -941.726712 where: bonds (distance) C4'-P energy: -164.120 bonds (distance) P-C4' energy: -177.338 flat angles C4'-P-C4' energy: -202.674 flat angles P-C4'-P energy: -131.584 tors. eta vs tors. theta energy: -266.011 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2838.147077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.147077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.099611 (E_RNA) where: Base-Base interactions energy: -1913.765 where: short stacking energy: -791.302 Base-Backbone interact. energy: -2.708 local terms energy: -926.626220 where: bonds (distance) C4'-P energy: -177.820 bonds (distance) P-C4' energy: -167.287 flat angles C4'-P-C4' energy: -187.526 flat angles P-C4'-P energy: -138.087 tors. eta vs tors. theta energy: -255.906 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2707.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.604436 (E_RNA) where: Base-Base interactions energy: -1836.613 where: short stacking energy: -767.444 Base-Backbone interact. energy: -3.776 local terms energy: -871.215660 where: bonds (distance) C4'-P energy: -148.352 bonds (distance) P-C4' energy: -160.942 flat angles C4'-P-C4' energy: -199.304 flat angles P-C4'-P energy: -125.330 tors. eta vs tors. theta energy: -237.287 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2535.692632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.692632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.376222 (E_RNA) where: Base-Base interactions energy: -1720.901 where: short stacking energy: -722.419 Base-Backbone interact. energy: -3.456 local terms energy: -826.019896 where: bonds (distance) C4'-P energy: -149.380 bonds (distance) P-C4' energy: -168.791 flat angles C4'-P-C4' energy: -196.782 flat angles P-C4'-P energy: -96.005 tors. eta vs tors. theta energy: -215.061 Dist. restrs. and SS energy: 14.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2445.673544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.673544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.424012 (E_RNA) where: Base-Base interactions energy: -1672.485 where: short stacking energy: -680.713 Base-Backbone interact. energy: -3.493 local terms energy: -780.445699 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -156.722 flat angles C4'-P-C4' energy: -175.329 flat angles P-C4'-P energy: -112.606 tors. eta vs tors. theta energy: -203.413 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2255.136571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.136571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.397005 (E_RNA) where: Base-Base interactions energy: -1543.293 where: short stacking energy: -584.633 Base-Backbone interact. energy: -0.378 local terms energy: -715.726101 where: bonds (distance) C4'-P energy: -162.663 bonds (distance) P-C4' energy: -147.993 flat angles C4'-P-C4' energy: -164.584 flat angles P-C4'-P energy: -81.310 tors. eta vs tors. theta energy: -159.177 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2149.193097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.193097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.906203 (E_RNA) where: Base-Base interactions energy: -1414.354 where: short stacking energy: -565.115 Base-Backbone interact. energy: -1.561 local terms energy: -751.990780 where: bonds (distance) C4'-P energy: -130.014 bonds (distance) P-C4' energy: -166.703 flat angles C4'-P-C4' energy: -158.517 flat angles P-C4'-P energy: -114.407 tors. eta vs tors. theta energy: -182.350 Dist. restrs. and SS energy: 18.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1917.745163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.745163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.103584 (E_RNA) where: Base-Base interactions energy: -1349.379 where: short stacking energy: -535.628 Base-Backbone interact. energy: 1.674 local terms energy: -608.398776 where: bonds (distance) C4'-P energy: -124.493 bonds (distance) P-C4' energy: -129.671 flat angles C4'-P-C4' energy: -142.425 flat angles P-C4'-P energy: -77.483 tors. eta vs tors. theta energy: -134.327 Dist. restrs. and SS energy: 38.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -3203.374427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.374427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.923158 (E_RNA) where: Base-Base interactions energy: -2216.292 where: short stacking energy: -913.928 Base-Backbone interact. energy: -5.174 local terms energy: -984.458041 where: bonds (distance) C4'-P energy: -181.506 bonds (distance) P-C4' energy: -176.205 flat angles C4'-P-C4' energy: -195.927 flat angles P-C4'-P energy: -141.491 tors. eta vs tors. theta energy: -289.330 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -3045.168292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.168292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.241432 (E_RNA) where: Base-Base interactions energy: -2070.197 where: short stacking energy: -838.975 Base-Backbone interact. energy: -2.025 local terms energy: -979.019795 where: bonds (distance) C4'-P energy: -178.166 bonds (distance) P-C4' energy: -189.974 flat angles C4'-P-C4' energy: -207.590 flat angles P-C4'-P energy: -135.366 tors. eta vs tors. theta energy: -267.924 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2902.471364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.471364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.001108 (E_RNA) where: Base-Base interactions energy: -1989.453 where: short stacking energy: -838.726 Base-Backbone interact. energy: 0.947 local terms energy: -918.494901 where: bonds (distance) C4'-P energy: -167.620 bonds (distance) P-C4' energy: -175.786 flat angles C4'-P-C4' energy: -189.426 flat angles P-C4'-P energy: -123.729 tors. eta vs tors. theta energy: -261.935 Dist. restrs. and SS energy: 4.530 (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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2838.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.731930 (E_RNA) where: Base-Base interactions energy: -1935.082 where: short stacking energy: -805.857 Base-Backbone interact. energy: -2.359 local terms energy: -905.290831 where: bonds (distance) C4'-P energy: -148.795 bonds (distance) P-C4' energy: -169.241 flat angles C4'-P-C4' energy: -204.809 flat angles P-C4'-P energy: -114.146 tors. eta vs tors. theta energy: -268.301 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2655.363372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.363372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.191692 (E_RNA) where: Base-Base interactions energy: -1814.549 where: short stacking energy: -758.721 Base-Backbone interact. energy: 0.081 local terms energy: -849.723537 where: bonds (distance) C4'-P energy: -145.878 bonds (distance) P-C4' energy: -151.989 flat angles C4'-P-C4' energy: -189.487 flat angles P-C4'-P energy: -122.253 tors. eta vs tors. theta energy: -240.117 Dist. restrs. and SS energy: 8.828 (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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2576.029169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.029169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.624045 (E_RNA) where: Base-Base interactions energy: -1767.568 where: short stacking energy: -730.191 Base-Backbone interact. energy: -0.288 local terms energy: -819.767867 where: bonds (distance) C4'-P energy: -152.195 bonds (distance) P-C4' energy: -144.790 flat angles C4'-P-C4' energy: -180.885 flat angles P-C4'-P energy: -117.759 tors. eta vs tors. theta energy: -224.139 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2439.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.780352 (E_RNA) where: Base-Base interactions energy: -1675.628 where: short stacking energy: -665.042 Base-Backbone interact. energy: 3.116 local terms energy: -776.268004 where: bonds (distance) C4'-P energy: -147.295 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -172.891 flat angles P-C4'-P energy: -111.110 tors. eta vs tors. theta energy: -202.890 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2353.500767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.500767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.004371 (E_RNA) where: Base-Base interactions energy: -1597.285 where: short stacking energy: -666.010 Base-Backbone interact. energy: 0.493 local terms energy: -763.212331 where: bonds (distance) C4'-P energy: -124.467 bonds (distance) P-C4' energy: -146.192 flat angles C4'-P-C4' energy: -179.481 flat angles P-C4'-P energy: -116.277 tors. eta vs tors. theta energy: -196.795 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2143.141169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.141169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.625040 (E_RNA) where: Base-Base interactions energy: -1466.474 where: short stacking energy: -588.592 Base-Backbone interact. energy: -0.018 local terms energy: -691.132563 where: bonds (distance) C4'-P energy: -140.787 bonds (distance) P-C4' energy: -147.359 flat angles C4'-P-C4' energy: -142.456 flat angles P-C4'-P energy: -94.000 tors. eta vs tors. theta energy: -166.531 Dist. restrs. and SS energy: 14.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -2011.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.505008 (E_RNA) where: Base-Base interactions energy: -1396.686 where: short stacking energy: -565.632 Base-Backbone interact. energy: 2.560 local terms energy: -640.378867 where: bonds (distance) C4'-P energy: -118.665 bonds (distance) P-C4' energy: -128.970 flat angles C4'-P-C4' energy: -144.887 flat angles P-C4'-P energy: -107.606 tors. eta vs tors. theta energy: -140.251 Dist. restrs. and SS energy: 23.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -3257.287232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3257.287232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.575804 (E_RNA) where: Base-Base interactions energy: -2244.723 where: short stacking energy: -925.682 Base-Backbone interact. energy: -0.316 local terms energy: -1015.536907 where: bonds (distance) C4'-P energy: -187.458 bonds (distance) P-C4' energy: -183.495 flat angles C4'-P-C4' energy: -218.300 flat angles P-C4'-P energy: -139.307 tors. eta vs tors. theta energy: -286.977 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -3040.681901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.681901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.043755 (E_RNA) where: Base-Base interactions energy: -2048.303 where: short stacking energy: -846.765 Base-Backbone interact. energy: -3.602 local terms energy: -993.138264 where: bonds (distance) C4'-P energy: -185.337 bonds (distance) P-C4' energy: -188.313 flat angles C4'-P-C4' energy: -202.237 flat angles P-C4'-P energy: -139.552 tors. eta vs tors. theta energy: -277.700 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2873.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.498655 (E_RNA) where: Base-Base interactions energy: -1950.415 where: short stacking energy: -824.907 Base-Backbone interact. energy: -3.912 local terms energy: -921.172322 where: bonds (distance) C4'-P energy: -159.597 bonds (distance) P-C4' energy: -184.391 flat angles C4'-P-C4' energy: -186.988 flat angles P-C4'-P energy: -133.371 tors. eta vs tors. theta energy: -256.825 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2804.713873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.713873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.874374 (E_RNA) where: Base-Base interactions energy: -1897.300 where: short stacking energy: -809.237 Base-Backbone interact. energy: 3.517 local terms energy: -914.091974 where: bonds (distance) C4'-P energy: -173.755 bonds (distance) P-C4' energy: -156.752 flat angles C4'-P-C4' energy: -198.290 flat angles P-C4'-P energy: -138.480 tors. eta vs tors. theta energy: -246.815 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2686.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.068086 (E_RNA) where: Base-Base interactions energy: -1830.756 where: short stacking energy: -770.289 Base-Backbone interact. energy: -0.640 local terms energy: -858.672921 where: bonds (distance) C4'-P energy: -164.052 bonds (distance) P-C4' energy: -154.394 flat angles C4'-P-C4' energy: -191.672 flat angles P-C4'-P energy: -111.381 tors. eta vs tors. theta energy: -237.175 Dist. restrs. and SS energy: 4.005 (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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2559.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.676053 (E_RNA) where: Base-Base interactions energy: -1776.540 where: short stacking energy: -696.855 Base-Backbone interact. energy: -1.163 local terms energy: -796.972643 where: bonds (distance) C4'-P energy: -158.450 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -167.753 flat angles P-C4'-P energy: -116.062 tors. eta vs tors. theta energy: -209.025 Dist. restrs. and SS energy: 15.222 (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: 119 Temperature: 1.200000 Total energy: -2425.608704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.608704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.530466 (E_RNA) where: Base-Base interactions energy: -1689.945 where: short stacking energy: -684.969 Base-Backbone interact. energy: -2.107 local terms energy: -741.477490 where: bonds (distance) C4'-P energy: -124.957 bonds (distance) P-C4' energy: -147.790 flat angles C4'-P-C4' energy: -166.572 flat angles P-C4'-P energy: -100.124 tors. eta vs tors. theta energy: -202.034 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2249.009069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.009069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.311634 (E_RNA) where: Base-Base interactions energy: -1527.824 where: short stacking energy: -623.879 Base-Backbone interact. energy: -2.888 local terms energy: -723.599683 where: bonds (distance) C4'-P energy: -165.500 bonds (distance) P-C4' energy: -137.326 flat angles C4'-P-C4' energy: -163.056 flat angles P-C4'-P energy: -90.546 tors. eta vs tors. theta energy: -167.171 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2084.217332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.217332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.290723 (E_RNA) where: Base-Base interactions energy: -1391.105 where: short stacking energy: -526.102 Base-Backbone interact. energy: -2.997 local terms energy: -712.188092 where: bonds (distance) C4'-P energy: -155.033 bonds (distance) P-C4' energy: -151.827 flat angles C4'-P-C4' energy: -161.787 flat angles P-C4'-P energy: -94.636 tors. eta vs tors. theta energy: -148.904 Dist. restrs. and SS energy: 22.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1969.337240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.337240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.438247 (E_RNA) where: Base-Base interactions energy: -1352.584 where: short stacking energy: -551.588 Base-Backbone interact. energy: 10.100 local terms energy: -656.954193 where: bonds (distance) C4'-P energy: -144.203 bonds (distance) P-C4' energy: -118.492 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -89.409 tors. eta vs tors. theta energy: -143.127 Dist. restrs. and SS energy: 30.101 (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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -3198.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.362752 (E_RNA) where: Base-Base interactions energy: -2210.860 where: short stacking energy: -875.406 Base-Backbone interact. energy: -2.793 local terms energy: -988.710373 where: bonds (distance) C4'-P energy: -161.417 bonds (distance) P-C4' energy: -194.587 flat angles C4'-P-C4' energy: -207.507 flat angles P-C4'-P energy: -142.939 tors. eta vs tors. theta energy: -282.260 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -3100.817835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.946882 (E_RNA) where: Base-Base interactions energy: -2154.758 where: short stacking energy: -891.844 Base-Backbone interact. energy: -2.453 local terms energy: -947.736101 where: bonds (distance) C4'-P energy: -168.732 bonds (distance) P-C4' energy: -167.700 flat angles C4'-P-C4' energy: -208.084 flat angles P-C4'-P energy: -122.677 tors. eta vs tors. theta energy: -280.543 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2868.517039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.517039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.072745 (E_RNA) where: Base-Base interactions energy: -1958.719 where: short stacking energy: -797.532 Base-Backbone interact. energy: 0.001 local terms energy: -913.355176 where: bonds (distance) C4'-P energy: -171.550 bonds (distance) P-C4' energy: -182.711 flat angles C4'-P-C4' energy: -179.486 flat angles P-C4'-P energy: -122.914 tors. eta vs tors. theta energy: -256.694 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2821.307531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.869699 (E_RNA) where: Base-Base interactions energy: -1895.185 where: short stacking energy: -785.965 Base-Backbone interact. energy: 2.309 local terms energy: -931.993219 where: bonds (distance) C4'-P energy: -175.110 bonds (distance) P-C4' energy: -177.423 flat angles C4'-P-C4' energy: -201.983 flat angles P-C4'-P energy: -126.931 tors. eta vs tors. theta energy: -250.546 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2680.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.190945 (E_RNA) where: Base-Base interactions energy: -1834.413 where: short stacking energy: -759.003 Base-Backbone interact. energy: -2.361 local terms energy: -851.416053 where: bonds (distance) C4'-P energy: -157.755 bonds (distance) P-C4' energy: -151.990 flat angles C4'-P-C4' energy: -184.615 flat angles P-C4'-P energy: -122.442 tors. eta vs tors. theta energy: -234.613 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2571.500837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.500837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.632276 (E_RNA) where: Base-Base interactions energy: -1747.573 where: short stacking energy: -723.996 Base-Backbone interact. energy: -0.349 local terms energy: -832.710474 where: bonds (distance) C4'-P energy: -161.326 bonds (distance) P-C4' energy: -168.336 flat angles C4'-P-C4' energy: -169.106 flat angles P-C4'-P energy: -104.087 tors. eta vs tors. theta energy: -229.856 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2462.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.873468 (E_RNA) where: Base-Base interactions energy: -1677.095 where: short stacking energy: -674.180 Base-Backbone interact. energy: -0.766 local terms energy: -795.013178 where: bonds (distance) C4'-P energy: -165.247 bonds (distance) P-C4' energy: -164.265 flat angles C4'-P-C4' energy: -159.609 flat angles P-C4'-P energy: -103.939 tors. eta vs tors. theta energy: -201.953 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2200.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.289857 (E_RNA) where: Base-Base interactions energy: -1483.280 where: short stacking energy: -581.268 Base-Backbone interact. energy: -2.555 local terms energy: -719.455008 where: bonds (distance) C4'-P energy: -135.144 bonds (distance) P-C4' energy: -166.881 flat angles C4'-P-C4' energy: -137.322 flat angles P-C4'-P energy: -105.501 tors. eta vs tors. theta energy: -174.607 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2096.335035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.335035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.216103 (E_RNA) where: Base-Base interactions energy: -1416.413 where: short stacking energy: -574.162 Base-Backbone interact. energy: 2.150 local terms energy: -698.952928 where: bonds (distance) C4'-P energy: -150.396 bonds (distance) P-C4' energy: -149.384 flat angles C4'-P-C4' energy: -159.874 flat angles P-C4'-P energy: -88.351 tors. eta vs tors. theta energy: -150.948 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1937.330646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.330646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.295463 (E_RNA) where: Base-Base interactions energy: -1296.932 where: short stacking energy: -494.482 Base-Backbone interact. energy: 3.125 local terms energy: -668.488642 where: bonds (distance) C4'-P energy: -160.510 bonds (distance) P-C4' energy: -141.652 flat angles C4'-P-C4' energy: -149.759 flat angles P-C4'-P energy: -78.992 tors. eta vs tors. theta energy: -137.575 Dist. restrs. and SS energy: 24.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -3251.963723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.963723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.682959 (E_RNA) where: Base-Base interactions energy: -2271.911 where: short stacking energy: -929.660 Base-Backbone interact. energy: 0.118 local terms energy: -981.890362 where: bonds (distance) C4'-P energy: -173.952 bonds (distance) P-C4' energy: -178.591 flat angles C4'-P-C4' energy: -208.096 flat angles P-C4'-P energy: -138.749 tors. eta vs tors. theta energy: -282.502 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -3093.125188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.125188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.955542 (E_RNA) where: Base-Base interactions energy: -2120.859 where: short stacking energy: -901.298 Base-Backbone interact. energy: -4.429 local terms energy: -971.667094 where: bonds (distance) C4'-P energy: -179.685 bonds (distance) P-C4' energy: -164.455 flat angles C4'-P-C4' energy: -209.338 flat angles P-C4'-P energy: -133.874 tors. eta vs tors. theta energy: -284.314 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2876.126230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.126230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.966040 (E_RNA) where: Base-Base interactions energy: -1940.829 where: short stacking energy: -789.518 Base-Backbone interact. energy: -1.233 local terms energy: -938.903884 where: bonds (distance) C4'-P energy: -178.772 bonds (distance) P-C4' energy: -180.868 flat angles C4'-P-C4' energy: -206.652 flat angles P-C4'-P energy: -120.878 tors. eta vs tors. theta energy: -251.734 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2880.612116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.612116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.244354 (E_RNA) where: Base-Base interactions energy: -1952.900 where: short stacking energy: -829.754 Base-Backbone interact. energy: -1.127 local terms energy: -930.217432 where: bonds (distance) C4'-P energy: -148.832 bonds (distance) P-C4' energy: -166.817 flat angles C4'-P-C4' energy: -202.994 flat angles P-C4'-P energy: -139.491 tors. eta vs tors. theta energy: -272.084 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2620.215806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.215806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.080281 (E_RNA) where: Base-Base interactions energy: -1775.316 where: short stacking energy: -745.381 Base-Backbone interact. energy: -1.826 local terms energy: -852.938118 where: bonds (distance) C4'-P energy: -164.352 bonds (distance) P-C4' energy: -142.138 flat angles C4'-P-C4' energy: -199.725 flat angles P-C4'-P energy: -122.116 tors. eta vs tors. theta energy: -224.607 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2563.856210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.856210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.739108 (E_RNA) where: Base-Base interactions energy: -1735.595 where: short stacking energy: -697.820 Base-Backbone interact. energy: 0.182 local terms energy: -837.326138 where: bonds (distance) C4'-P energy: -159.004 bonds (distance) P-C4' energy: -166.785 flat angles C4'-P-C4' energy: -183.269 flat angles P-C4'-P energy: -118.298 tors. eta vs tors. theta energy: -209.970 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2450.565873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.565873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.870571 (E_RNA) where: Base-Base interactions energy: -1643.024 where: short stacking energy: -676.932 Base-Backbone interact. energy: -1.777 local terms energy: -817.068804 where: bonds (distance) C4'-P energy: -163.630 bonds (distance) P-C4' energy: -155.720 flat angles C4'-P-C4' energy: -177.970 flat angles P-C4'-P energy: -105.368 tors. eta vs tors. theta energy: -214.381 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2237.979770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.979770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.189959 (E_RNA) where: Base-Base interactions energy: -1528.152 where: short stacking energy: -595.426 Base-Backbone interact. energy: 0.928 local terms energy: -721.965959 where: bonds (distance) C4'-P energy: -138.651 bonds (distance) P-C4' energy: -144.558 flat angles C4'-P-C4' energy: -163.065 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -180.115 Dist. restrs. and SS energy: 11.210 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2073.047110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.047110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.491363 (E_RNA) where: Base-Base interactions energy: -1406.931 where: short stacking energy: -575.520 Base-Backbone interact. energy: 0.159 local terms energy: -685.718704 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -146.079 flat angles C4'-P-C4' energy: -163.987 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -160.484 Dist. restrs. and SS energy: 19.444 (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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1963.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.802349 (E_RNA) where: Base-Base interactions energy: -1333.948 where: short stacking energy: -553.207 Base-Backbone interact. energy: -0.774 local terms energy: -656.080221 where: bonds (distance) C4'-P energy: -127.492 bonds (distance) P-C4' energy: -137.116 flat angles C4'-P-C4' energy: -130.589 flat angles P-C4'-P energy: -111.017 tors. eta vs tors. theta energy: -149.866 Dist. restrs. and SS energy: 27.490 (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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -3222.484457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.484457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3224.973822 (E_RNA) where: Base-Base interactions energy: -2233.223 where: short stacking energy: -910.599 Base-Backbone interact. energy: 0.048 local terms energy: -991.798818 where: bonds (distance) C4'-P energy: -176.333 bonds (distance) P-C4' energy: -181.821 flat angles C4'-P-C4' energy: -205.287 flat angles P-C4'-P energy: -156.507 tors. eta vs tors. theta energy: -271.852 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -3070.433922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.433922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.040729 (E_RNA) where: Base-Base interactions energy: -2098.411 where: short stacking energy: -885.280 Base-Backbone interact. energy: -5.146 local terms energy: -972.483568 where: bonds (distance) C4'-P energy: -159.079 bonds (distance) P-C4' energy: -185.920 flat angles C4'-P-C4' energy: -206.712 flat angles P-C4'-P energy: -134.823 tors. eta vs tors. theta energy: -285.949 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2902.718642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.718642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.604516 (E_RNA) where: Base-Base interactions energy: -1999.325 where: short stacking energy: -831.594 Base-Backbone interact. energy: -0.180 local terms energy: -908.099512 where: bonds (distance) C4'-P energy: -170.692 bonds (distance) P-C4' energy: -161.194 flat angles C4'-P-C4' energy: -200.787 flat angles P-C4'-P energy: -117.643 tors. eta vs tors. theta energy: -257.783 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2854.974861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.974861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.107251 (E_RNA) where: Base-Base interactions energy: -1943.930 where: short stacking energy: -840.489 Base-Backbone interact. energy: -2.042 local terms energy: -913.135019 where: bonds (distance) C4'-P energy: -160.239 bonds (distance) P-C4' energy: -165.281 flat angles C4'-P-C4' energy: -192.691 flat angles P-C4'-P energy: -121.769 tors. eta vs tors. theta energy: -273.154 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2701.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.812931 (E_RNA) where: Base-Base interactions energy: -1855.051 where: short stacking energy: -788.302 Base-Backbone interact. energy: -2.825 local terms energy: -849.937450 where: bonds (distance) C4'-P energy: -155.962 bonds (distance) P-C4' energy: -155.824 flat angles C4'-P-C4' energy: -179.337 flat angles P-C4'-P energy: -113.618 tors. eta vs tors. theta energy: -245.196 Dist. restrs. and SS energy: 6.091 (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: 122 Temperature: 1.150000 Total energy: -2552.651744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.651744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.492173 (E_RNA) where: Base-Base interactions energy: -1743.767 where: short stacking energy: -690.529 Base-Backbone interact. energy: 3.922 local terms energy: -823.647182 where: bonds (distance) C4'-P energy: -155.841 bonds (distance) P-C4' energy: -167.896 flat angles C4'-P-C4' energy: -179.637 flat angles P-C4'-P energy: -116.949 tors. eta vs tors. theta energy: -203.323 Dist. restrs. and SS energy: 10.840 (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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2377.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.791994 (E_RNA) where: Base-Base interactions energy: -1619.121 where: short stacking energy: -659.080 Base-Backbone interact. energy: 3.196 local terms energy: -774.866685 where: bonds (distance) C4'-P energy: -144.243 bonds (distance) P-C4' energy: -156.177 flat angles C4'-P-C4' energy: -182.060 flat angles P-C4'-P energy: -100.418 tors. eta vs tors. theta energy: -191.968 Dist. restrs. and SS energy: 13.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2248.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.101647 (E_RNA) where: Base-Base interactions energy: -1501.703 where: short stacking energy: -622.213 Base-Backbone interact. energy: -2.614 local terms energy: -763.784893 where: bonds (distance) C4'-P energy: -155.250 bonds (distance) P-C4' energy: -165.761 flat angles C4'-P-C4' energy: -171.683 flat angles P-C4'-P energy: -97.949 tors. eta vs tors. theta energy: -173.142 Dist. restrs. and SS energy: 19.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2080.013975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.013975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.754962 (E_RNA) where: Base-Base interactions energy: -1421.569 where: short stacking energy: -558.736 Base-Backbone interact. energy: 3.210 local terms energy: -682.396599 where: bonds (distance) C4'-P energy: -143.609 bonds (distance) P-C4' energy: -168.027 flat angles C4'-P-C4' energy: -152.251 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -147.480 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1932.482796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.482796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.331620 (E_RNA) where: Base-Base interactions energy: -1322.992 where: short stacking energy: -520.308 Base-Backbone interact. energy: 0.726 local terms energy: -638.066169 where: bonds (distance) C4'-P energy: -132.553 bonds (distance) P-C4' energy: -143.175 flat angles C4'-P-C4' energy: -145.625 flat angles P-C4'-P energy: -83.301 tors. eta vs tors. theta energy: -133.413 Dist. restrs. and SS energy: 27.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -3204.187023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.187023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.267786 (E_RNA) where: Base-Base interactions energy: -2217.905 where: short stacking energy: -918.861 Base-Backbone interact. energy: -1.631 local terms energy: -988.732135 where: bonds (distance) C4'-P energy: -167.030 bonds (distance) P-C4' energy: -179.453 flat angles C4'-P-C4' energy: -212.579 flat angles P-C4'-P energy: -144.900 tors. eta vs tors. theta energy: -284.770 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -3070.081453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.081453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.098373 (E_RNA) where: Base-Base interactions energy: -2116.480 where: short stacking energy: -882.263 Base-Backbone interact. energy: -2.303 local terms energy: -958.315772 where: bonds (distance) C4'-P energy: -169.205 bonds (distance) P-C4' energy: -177.401 flat angles C4'-P-C4' energy: -195.922 flat angles P-C4'-P energy: -139.677 tors. eta vs tors. theta energy: -276.111 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2891.751410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.751410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.961123 (E_RNA) where: Base-Base interactions energy: -1973.840 where: short stacking energy: -820.725 Base-Backbone interact. energy: -3.995 local terms energy: -917.125633 where: bonds (distance) C4'-P energy: -165.313 bonds (distance) P-C4' energy: -186.626 flat angles C4'-P-C4' energy: -179.183 flat angles P-C4'-P energy: -126.054 tors. eta vs tors. theta energy: -259.949 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2857.386341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.386341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.649968 (E_RNA) where: Base-Base interactions energy: -1929.834 where: short stacking energy: -820.074 Base-Backbone interact. energy: -2.217 local terms energy: -929.599054 where: bonds (distance) C4'-P energy: -158.483 bonds (distance) P-C4' energy: -165.076 flat angles C4'-P-C4' energy: -199.562 flat angles P-C4'-P energy: -138.847 tors. eta vs tors. theta energy: -267.631 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2692.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.652580 (E_RNA) where: Base-Base interactions energy: -1891.298 where: short stacking energy: -757.688 Base-Backbone interact. energy: 1.780 local terms energy: -811.134490 where: bonds (distance) C4'-P energy: -142.656 bonds (distance) P-C4' energy: -155.342 flat angles C4'-P-C4' energy: -176.394 flat angles P-C4'-P energy: -106.820 tors. eta vs tors. theta energy: -229.922 Dist. restrs. and SS energy: 8.081 (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: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2548.742671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.742671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.941226 (E_RNA) where: Base-Base interactions energy: -1754.152 where: short stacking energy: -722.356 Base-Backbone interact. energy: 2.131 local terms energy: -803.920260 where: bonds (distance) C4'-P energy: -156.052 bonds (distance) P-C4' energy: -146.405 flat angles C4'-P-C4' energy: -177.148 flat angles P-C4'-P energy: -99.000 tors. eta vs tors. theta energy: -225.315 Dist. restrs. and SS energy: 7.199 (S_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: -2439.109210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.109210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.416238 (E_RNA) where: Base-Base interactions energy: -1647.478 where: short stacking energy: -670.922 Base-Backbone interact. energy: 0.186 local terms energy: -805.125044 where: bonds (distance) C4'-P energy: -149.790 bonds (distance) P-C4' energy: -162.619 flat angles C4'-P-C4' energy: -185.667 flat angles P-C4'-P energy: -105.841 tors. eta vs tors. theta energy: -201.207 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2278.264677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.422114 (E_RNA) where: Base-Base interactions energy: -1559.817 where: short stacking energy: -614.981 Base-Backbone interact. energy: -1.186 local terms energy: -729.418539 where: bonds (distance) C4'-P energy: -141.728 bonds (distance) P-C4' energy: -136.347 flat angles C4'-P-C4' energy: -165.809 flat angles P-C4'-P energy: -90.565 tors. eta vs tors. theta energy: -194.970 Dist. restrs. and SS energy: 12.157 (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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2088.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.252095 (E_RNA) where: Base-Base interactions energy: -1367.161 where: short stacking energy: -565.841 Base-Backbone interact. energy: 3.353 local terms energy: -740.443710 where: bonds (distance) C4'-P energy: -164.534 bonds (distance) P-C4' energy: -163.546 flat angles C4'-P-C4' energy: -168.164 flat angles P-C4'-P energy: -96.150 tors. eta vs tors. theta energy: -148.049 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1949.587322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.587322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.705769 (E_RNA) where: Base-Base interactions energy: -1352.470 where: short stacking energy: -522.714 Base-Backbone interact. energy: 2.190 local terms energy: -635.425758 where: bonds (distance) C4'-P energy: -137.101 bonds (distance) P-C4' energy: -129.531 flat angles C4'-P-C4' energy: -154.923 flat angles P-C4'-P energy: -71.905 tors. eta vs tors. theta energy: -141.965 Dist. restrs. and SS energy: 36.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -3190.766894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.766894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.733496 (E_RNA) where: Base-Base interactions energy: -2192.579 where: short stacking energy: -901.787 Base-Backbone interact. energy: 0.325 local terms energy: -1001.478989 where: bonds (distance) C4'-P energy: -181.882 bonds (distance) P-C4' energy: -186.635 flat angles C4'-P-C4' energy: -217.906 flat angles P-C4'-P energy: -136.488 tors. eta vs tors. theta energy: -278.569 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -3081.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.054563 (E_RNA) where: Base-Base interactions energy: -2116.043 where: short stacking energy: -871.236 Base-Backbone interact. energy: -3.508 local terms energy: -965.503313 where: bonds (distance) C4'-P energy: -152.732 bonds (distance) P-C4' energy: -184.172 flat angles C4'-P-C4' energy: -215.013 flat angles P-C4'-P energy: -127.094 tors. eta vs tors. theta energy: -286.492 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2878.967331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.967331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.473395 (E_RNA) where: Base-Base interactions energy: -1962.950 where: short stacking energy: -833.293 Base-Backbone interact. energy: -3.203 local terms energy: -915.320800 where: bonds (distance) C4'-P energy: -161.157 bonds (distance) P-C4' energy: -170.835 flat angles C4'-P-C4' energy: -196.585 flat angles P-C4'-P energy: -136.501 tors. eta vs tors. theta energy: -250.243 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2874.855300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.855300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.914385 (E_RNA) where: Base-Base interactions energy: -1937.497 where: short stacking energy: -809.273 Base-Backbone interact. energy: -2.166 local terms energy: -940.251832 where: bonds (distance) C4'-P energy: -148.785 bonds (distance) P-C4' energy: -171.241 flat angles C4'-P-C4' energy: -219.249 flat angles P-C4'-P energy: -139.952 tors. eta vs tors. theta energy: -261.025 Dist. restrs. and SS energy: 5.059 (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: 124 Temperature: 1.100000 Total energy: -2711.370060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.370060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.239993 (E_RNA) where: Base-Base interactions energy: -1859.604 where: short stacking energy: -751.844 Base-Backbone interact. energy: -1.563 local terms energy: -853.072808 where: bonds (distance) C4'-P energy: -165.859 bonds (distance) P-C4' energy: -142.849 flat angles C4'-P-C4' energy: -186.066 flat angles P-C4'-P energy: -114.836 tors. eta vs tors. theta energy: -243.463 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2598.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.919702 (E_RNA) where: Base-Base interactions energy: -1751.108 where: short stacking energy: -723.715 Base-Backbone interact. energy: -2.622 local terms energy: -850.189006 where: bonds (distance) C4'-P energy: -154.658 bonds (distance) P-C4' energy: -169.329 flat angles C4'-P-C4' energy: -192.483 flat angles P-C4'-P energy: -112.362 tors. eta vs tors. theta energy: -221.357 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2428.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.219903 (E_RNA) where: Base-Base interactions energy: -1658.448 where: short stacking energy: -672.192 Base-Backbone interact. energy: -1.284 local terms energy: -785.487792 where: bonds (distance) C4'-P energy: -153.392 bonds (distance) P-C4' energy: -147.568 flat angles C4'-P-C4' energy: -170.603 flat angles P-C4'-P energy: -113.734 tors. eta vs tors. theta energy: -200.191 Dist. restrs. and SS energy: 16.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2293.124125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.124125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.550054 (E_RNA) where: Base-Base interactions energy: -1567.850 where: short stacking energy: -660.045 Base-Backbone interact. energy: -2.291 local terms energy: -728.409105 where: bonds (distance) C4'-P energy: -141.020 bonds (distance) P-C4' energy: -157.103 flat angles C4'-P-C4' energy: -159.175 flat angles P-C4'-P energy: -82.432 tors. eta vs tors. theta energy: -188.680 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2077.833449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.833449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.600658 (E_RNA) where: Base-Base interactions energy: -1451.102 where: short stacking energy: -572.126 Base-Backbone interact. energy: 2.485 local terms energy: -652.984066 where: bonds (distance) C4'-P energy: -119.903 bonds (distance) P-C4' energy: -156.801 flat angles C4'-P-C4' energy: -144.738 flat angles P-C4'-P energy: -77.164 tors. eta vs tors. theta energy: -154.378 Dist. restrs. and SS energy: 23.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1949.631834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.631834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.105571 (E_RNA) where: Base-Base interactions energy: -1360.082 where: short stacking energy: -538.526 Base-Backbone interact. energy: 2.098 local terms energy: -620.121672 where: bonds (distance) C4'-P energy: -118.625 bonds (distance) P-C4' energy: -135.468 flat angles C4'-P-C4' energy: -144.624 flat angles P-C4'-P energy: -80.082 tors. eta vs tors. theta energy: -141.323 Dist. restrs. and SS energy: 28.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -3197.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3197.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.562345 (E_RNA) where: Base-Base interactions energy: -2213.650 where: short stacking energy: -907.769 Base-Backbone interact. energy: 0.034 local terms energy: -986.946596 where: bonds (distance) C4'-P energy: -177.643 bonds (distance) P-C4' energy: -187.578 flat angles C4'-P-C4' energy: -205.429 flat angles P-C4'-P energy: -135.343 tors. eta vs tors. theta energy: -280.954 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -3078.419494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.419494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.912384 (E_RNA) where: Base-Base interactions energy: -2116.172 where: short stacking energy: -909.978 Base-Backbone interact. energy: -4.470 local terms energy: -962.270016 where: bonds (distance) C4'-P energy: -168.656 bonds (distance) P-C4' energy: -168.096 flat angles C4'-P-C4' energy: -212.137 flat angles P-C4'-P energy: -114.556 tors. eta vs tors. theta energy: -298.824 Dist. restrs. and SS energy: 4.493 (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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2887.519504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.519504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.176918 (E_RNA) where: Base-Base interactions energy: -1950.277 where: short stacking energy: -817.857 Base-Backbone interact. energy: 7.978 local terms energy: -948.877507 where: bonds (distance) C4'-P energy: -173.781 bonds (distance) P-C4' energy: -170.229 flat angles C4'-P-C4' energy: -192.532 flat angles P-C4'-P energy: -148.322 tors. eta vs tors. theta energy: -264.013 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2856.543831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.543831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.029684 (E_RNA) where: Base-Base interactions energy: -1948.484 where: short stacking energy: -816.788 Base-Backbone interact. energy: -4.220 local terms energy: -907.325483 where: bonds (distance) C4'-P energy: -164.797 bonds (distance) P-C4' energy: -174.059 flat angles C4'-P-C4' energy: -187.289 flat angles P-C4'-P energy: -133.323 tors. eta vs tors. theta energy: -247.858 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2668.838629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.838629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.145300 (E_RNA) where: Base-Base interactions energy: -1776.152 where: short stacking energy: -754.099 Base-Backbone interact. energy: -0.334 local terms energy: -896.658619 where: bonds (distance) C4'-P energy: -162.855 bonds (distance) P-C4' energy: -168.618 flat angles C4'-P-C4' energy: -199.154 flat angles P-C4'-P energy: -127.766 tors. eta vs tors. theta energy: -238.264 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2566.857963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.857963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.308985 (E_RNA) where: Base-Base interactions energy: -1759.972 where: short stacking energy: -725.476 Base-Backbone interact. energy: -0.378 local terms energy: -813.959108 where: bonds (distance) C4'-P energy: -140.637 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -195.190 flat angles P-C4'-P energy: -110.316 tors. eta vs tors. theta energy: -221.672 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2478.274927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.274927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.374060 (E_RNA) where: Base-Base interactions energy: -1693.958 where: short stacking energy: -680.147 Base-Backbone interact. energy: -0.241 local terms energy: -792.175066 where: bonds (distance) C4'-P energy: -156.252 bonds (distance) P-C4' energy: -158.602 flat angles C4'-P-C4' energy: -156.345 flat angles P-C4'-P energy: -109.286 tors. eta vs tors. theta energy: -211.691 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2267.364664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.364664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.867085 (E_RNA) where: Base-Base interactions energy: -1557.160 where: short stacking energy: -629.026 Base-Backbone interact. energy: 3.075 local terms energy: -723.781722 where: bonds (distance) C4'-P energy: -124.895 bonds (distance) P-C4' energy: -138.759 flat angles C4'-P-C4' energy: -179.912 flat angles P-C4'-P energy: -100.644 tors. eta vs tors. theta energy: -179.571 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2128.692525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.692525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.213612 (E_RNA) where: Base-Base interactions energy: -1426.846 where: short stacking energy: -548.504 Base-Backbone interact. energy: -2.047 local terms energy: -719.320916 where: bonds (distance) C4'-P energy: -156.362 bonds (distance) P-C4' energy: -159.271 flat angles C4'-P-C4' energy: -172.570 flat angles P-C4'-P energy: -88.503 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 19.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1967.973069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.973069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.989193 (E_RNA) where: Base-Base interactions energy: -1375.309 where: short stacking energy: -552.495 Base-Backbone interact. energy: 1.845 local terms energy: -614.524921 where: bonds (distance) C4'-P energy: -131.391 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -151.554 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -144.911 Dist. restrs. and SS energy: 20.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -3202.034849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.034849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.929211 (E_RNA) where: Base-Base interactions energy: -2204.837 where: short stacking energy: -942.849 Base-Backbone interact. energy: 0.717 local terms energy: -999.808742 where: bonds (distance) C4'-P energy: -170.778 bonds (distance) P-C4' energy: -187.409 flat angles C4'-P-C4' energy: -206.188 flat angles P-C4'-P energy: -145.000 tors. eta vs tors. theta energy: -290.433 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -3115.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.936738 (E_RNA) where: Base-Base interactions energy: -2140.945 where: short stacking energy: -921.249 Base-Backbone interact. energy: -3.376 local terms energy: -973.615711 where: bonds (distance) C4'-P energy: -165.683 bonds (distance) P-C4' energy: -178.701 flat angles C4'-P-C4' energy: -200.895 flat angles P-C4'-P energy: -132.521 tors. eta vs tors. theta energy: -295.815 Dist. restrs. and SS energy: 2.474 (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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2902.104883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.104883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.374008 (E_RNA) where: Base-Base interactions energy: -2004.117 where: short stacking energy: -835.299 Base-Backbone interact. energy: -2.270 local terms energy: -898.987183 where: bonds (distance) C4'-P energy: -158.591 bonds (distance) P-C4' energy: -159.588 flat angles C4'-P-C4' energy: -192.307 flat angles P-C4'-P energy: -136.316 tors. eta vs tors. theta energy: -252.186 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2848.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.338608 (E_RNA) where: Base-Base interactions energy: -1942.496 where: short stacking energy: -798.389 Base-Backbone interact. energy: 0.542 local terms energy: -909.383809 where: bonds (distance) C4'-P energy: -152.020 bonds (distance) P-C4' energy: -181.426 flat angles C4'-P-C4' energy: -200.658 flat angles P-C4'-P energy: -117.147 tors. eta vs tors. theta energy: -258.133 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2692.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.399671 (E_RNA) where: Base-Base interactions energy: -1865.562 where: short stacking energy: -763.743 Base-Backbone interact. energy: -1.292 local terms energy: -828.546422 where: bonds (distance) C4'-P energy: -143.055 bonds (distance) P-C4' energy: -153.635 flat angles C4'-P-C4' energy: -182.214 flat angles P-C4'-P energy: -102.979 tors. eta vs tors. theta energy: -246.664 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2522.095018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.723463 (E_RNA) where: Base-Base interactions energy: -1685.711 where: short stacking energy: -683.890 Base-Backbone interact. energy: -3.458 local terms energy: -840.553879 where: bonds (distance) C4'-P energy: -161.162 bonds (distance) P-C4' energy: -172.153 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -126.433 tors. eta vs tors. theta energy: -209.736 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2528.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.467692 (E_RNA) where: Base-Base interactions energy: -1712.240 where: short stacking energy: -688.540 Base-Backbone interact. energy: -2.876 local terms energy: -822.351817 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -167.890 flat angles C4'-P-C4' energy: -168.337 flat angles P-C4'-P energy: -118.128 tors. eta vs tors. theta energy: -227.177 Dist. restrs. and SS energy: 9.053 (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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2354.735854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.735854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.753638 (E_RNA) where: Base-Base interactions energy: -1594.923 where: short stacking energy: -634.388 Base-Backbone interact. energy: -0.608 local terms energy: -770.221866 where: bonds (distance) C4'-P energy: -159.168 bonds (distance) P-C4' energy: -163.181 flat angles C4'-P-C4' energy: -168.573 flat angles P-C4'-P energy: -87.787 tors. eta vs tors. theta energy: -191.513 Dist. restrs. and SS energy: 11.018 (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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2103.490396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.490396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.090538 (E_RNA) where: Base-Base interactions energy: -1471.853 where: short stacking energy: -598.928 Base-Backbone interact. energy: 1.829 local terms energy: -649.065785 where: bonds (distance) C4'-P energy: -116.811 bonds (distance) P-C4' energy: -135.865 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -175.136 Dist. restrs. and SS energy: 15.600 (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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1895.879999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.820192 (E_RNA) where: Base-Base interactions energy: -1278.723 where: short stacking energy: -504.127 Base-Backbone interact. energy: 0.898 local terms energy: -646.995046 where: bonds (distance) C4'-P energy: -141.376 bonds (distance) P-C4' energy: -139.587 flat angles C4'-P-C4' energy: -154.189 flat angles P-C4'-P energy: -91.342 tors. eta vs tors. theta energy: -120.501 Dist. restrs. and SS energy: 28.940 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -3211.706946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.706946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3214.496797 (E_RNA) where: Base-Base interactions energy: -2207.588 where: short stacking energy: -924.508 Base-Backbone interact. energy: 1.247 local terms energy: -1008.155867 where: bonds (distance) C4'-P energy: -174.051 bonds (distance) P-C4' energy: -190.193 flat angles C4'-P-C4' energy: -209.784 flat angles P-C4'-P energy: -142.464 tors. eta vs tors. theta energy: -291.663 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -3125.053160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.053160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.110735 (E_RNA) where: Base-Base interactions energy: -2150.994 where: short stacking energy: -922.590 Base-Backbone interact. energy: -3.191 local terms energy: -976.926603 where: bonds (distance) C4'-P energy: -177.514 bonds (distance) P-C4' energy: -172.334 flat angles C4'-P-C4' energy: -202.947 flat angles P-C4'-P energy: -131.988 tors. eta vs tors. theta energy: -292.143 Dist. restrs. and SS energy: 6.058 (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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2905.573402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.573402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.328874 (E_RNA) where: Base-Base interactions energy: -2018.819 where: short stacking energy: -866.261 Base-Backbone interact. energy: -3.097 local terms energy: -887.412919 where: bonds (distance) C4'-P energy: -155.389 bonds (distance) P-C4' energy: -171.934 flat angles C4'-P-C4' energy: -191.204 flat angles P-C4'-P energy: -113.121 tors. eta vs tors. theta energy: -255.765 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2851.971085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.444526 (E_RNA) where: Base-Base interactions energy: -1946.468 where: short stacking energy: -785.356 Base-Backbone interact. energy: 1.936 local terms energy: -909.911845 where: bonds (distance) C4'-P energy: -169.483 bonds (distance) P-C4' energy: -173.005 flat angles C4'-P-C4' energy: -186.960 flat angles P-C4'-P energy: -122.731 tors. eta vs tors. theta energy: -257.733 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2657.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.948423 (E_RNA) where: Base-Base interactions energy: -1798.165 where: short stacking energy: -737.111 Base-Backbone interact. energy: -1.520 local terms energy: -862.263303 where: bonds (distance) C4'-P energy: -148.673 bonds (distance) P-C4' energy: -162.533 flat angles C4'-P-C4' energy: -185.925 flat angles P-C4'-P energy: -129.380 tors. eta vs tors. theta energy: -235.751 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2502.324544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.324544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.579340 (E_RNA) where: Base-Base interactions energy: -1674.689 where: short stacking energy: -702.575 Base-Backbone interact. energy: 1.581 local terms energy: -836.470950 where: bonds (distance) C4'-P energy: -153.215 bonds (distance) P-C4' energy: -171.999 flat angles C4'-P-C4' energy: -175.422 flat angles P-C4'-P energy: -119.541 tors. eta vs tors. theta energy: -216.294 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2464.807472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.807472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.641495 (E_RNA) where: Base-Base interactions energy: -1682.741 where: short stacking energy: -686.656 Base-Backbone interact. energy: 5.231 local terms energy: -796.131405 where: bonds (distance) C4'-P energy: -159.245 bonds (distance) P-C4' energy: -149.783 flat angles C4'-P-C4' energy: -177.533 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -217.405 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2347.060026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.060026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.194964 (E_RNA) where: Base-Base interactions energy: -1603.195 where: short stacking energy: -653.375 Base-Backbone interact. energy: -0.449 local terms energy: -751.551227 where: bonds (distance) C4'-P energy: -139.354 bonds (distance) P-C4' energy: -140.718 flat angles C4'-P-C4' energy: -162.772 flat angles P-C4'-P energy: -106.457 tors. eta vs tors. theta energy: -202.251 Dist. restrs. and SS energy: 8.135 (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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2104.985194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.985194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.917031 (E_RNA) where: Base-Base interactions energy: -1413.646 where: short stacking energy: -581.431 Base-Backbone interact. energy: -4.207 local terms energy: -707.064192 where: bonds (distance) C4'-P energy: -129.320 bonds (distance) P-C4' energy: -157.090 flat angles C4'-P-C4' energy: -142.475 flat angles P-C4'-P energy: -108.086 tors. eta vs tors. theta energy: -170.093 Dist. restrs. and SS energy: 19.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1854.958620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.958620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.340643 (E_RNA) where: Base-Base interactions energy: -1250.323 where: short stacking energy: -493.374 Base-Backbone interact. energy: -1.705 local terms energy: -636.312832 where: bonds (distance) C4'-P energy: -135.972 bonds (distance) P-C4' energy: -149.848 flat angles C4'-P-C4' energy: -143.627 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -130.465 Dist. restrs. and SS energy: 33.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -3193.669997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.669997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3198.448515 (E_RNA) where: Base-Base interactions energy: -2215.565 where: short stacking energy: -891.680 Base-Backbone interact. energy: 1.234 local terms energy: -984.116725 where: bonds (distance) C4'-P energy: -191.071 bonds (distance) P-C4' energy: -180.443 flat angles C4'-P-C4' energy: -203.230 flat angles P-C4'-P energy: -125.606 tors. eta vs tors. theta energy: -283.766 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -3089.770524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.770524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.494237 (E_RNA) where: Base-Base interactions energy: -2135.667 where: short stacking energy: -875.405 Base-Backbone interact. energy: -3.346 local terms energy: -956.481353 where: bonds (distance) C4'-P energy: -168.020 bonds (distance) P-C4' energy: -179.728 flat angles C4'-P-C4' energy: -193.066 flat angles P-C4'-P energy: -124.761 tors. eta vs tors. theta energy: -290.907 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2942.786326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.786326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.891807 (E_RNA) where: Base-Base interactions energy: -2008.640 where: short stacking energy: -873.977 Base-Backbone interact. energy: 1.138 local terms energy: -940.389778 where: bonds (distance) C4'-P energy: -170.107 bonds (distance) P-C4' energy: -160.855 flat angles C4'-P-C4' energy: -210.237 flat angles P-C4'-P energy: -123.494 tors. eta vs tors. theta energy: -275.698 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2820.798142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.798142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.614821 (E_RNA) where: Base-Base interactions energy: -1930.482 where: short stacking energy: -793.470 Base-Backbone interact. energy: -4.210 local terms energy: -890.922425 where: bonds (distance) C4'-P energy: -148.448 bonds (distance) P-C4' energy: -186.849 flat angles C4'-P-C4' energy: -191.995 flat angles P-C4'-P energy: -118.392 tors. eta vs tors. theta energy: -245.238 Dist. restrs. and SS energy: 4.817 (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: 128 Temperature: 1.100000 Total energy: -2682.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.786726 (E_RNA) where: Base-Base interactions energy: -1820.923 where: short stacking energy: -757.625 Base-Backbone interact. energy: -2.255 local terms energy: -863.609498 where: bonds (distance) C4'-P energy: -145.949 bonds (distance) P-C4' energy: -155.904 flat angles C4'-P-C4' energy: -187.551 flat angles P-C4'-P energy: -131.850 tors. eta vs tors. theta energy: -242.356 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2579.339071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.339071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.631485 (E_RNA) where: Base-Base interactions energy: -1781.327 where: short stacking energy: -741.657 Base-Backbone interact. energy: 2.542 local terms energy: -805.847120 where: bonds (distance) C4'-P energy: -160.647 bonds (distance) P-C4' energy: -122.707 flat angles C4'-P-C4' energy: -180.590 flat angles P-C4'-P energy: -109.856 tors. eta vs tors. theta energy: -232.047 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2444.911538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.911538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.115544 (E_RNA) where: Base-Base interactions energy: -1697.799 where: short stacking energy: -673.185 Base-Backbone interact. energy: 0.982 local terms energy: -764.299058 where: bonds (distance) C4'-P energy: -112.575 bonds (distance) P-C4' energy: -155.534 flat angles C4'-P-C4' energy: -181.316 flat angles P-C4'-P energy: -106.973 tors. eta vs tors. theta energy: -207.901 Dist. restrs. and SS energy: 16.204 (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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2376.658119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.658119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.674465 (E_RNA) where: Base-Base interactions energy: -1612.237 where: short stacking energy: -643.598 Base-Backbone interact. energy: -0.176 local terms energy: -768.261282 where: bonds (distance) C4'-P energy: -135.447 bonds (distance) P-C4' energy: -157.469 flat angles C4'-P-C4' energy: -169.138 flat angles P-C4'-P energy: -104.926 tors. eta vs tors. theta energy: -201.281 Dist. restrs. and SS energy: 4.016 (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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2119.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.220709 (E_RNA) where: Base-Base interactions energy: -1448.803 where: short stacking energy: -565.315 Base-Backbone interact. energy: 4.254 local terms energy: -692.670945 where: bonds (distance) C4'-P energy: -133.251 bonds (distance) P-C4' energy: -153.839 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -162.030 Dist. restrs. and SS energy: 17.999 (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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1826.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.277366 (E_RNA) where: Base-Base interactions energy: -1243.767 where: short stacking energy: -468.461 Base-Backbone interact. energy: 2.518 local terms energy: -623.027681 where: bonds (distance) C4'-P energy: -117.378 bonds (distance) P-C4' energy: -147.173 flat angles C4'-P-C4' energy: -160.359 flat angles P-C4'-P energy: -87.192 tors. eta vs tors. theta energy: -110.926 Dist. restrs. and SS energy: 38.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -3209.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3209.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.696952 (E_RNA) where: Base-Base interactions energy: -2220.962 where: short stacking energy: -929.597 Base-Backbone interact. energy: -1.853 local terms energy: -989.881895 where: bonds (distance) C4'-P energy: -166.836 bonds (distance) P-C4' energy: -184.209 flat angles C4'-P-C4' energy: -204.340 flat angles P-C4'-P energy: -135.849 tors. eta vs tors. theta energy: -298.648 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -3091.887109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.887109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.141095 (E_RNA) where: Base-Base interactions energy: -2106.003 where: short stacking energy: -899.655 Base-Backbone interact. energy: -7.171 local terms energy: -984.966651 where: bonds (distance) C4'-P energy: -179.290 bonds (distance) P-C4' energy: -174.784 flat angles C4'-P-C4' energy: -209.223 flat angles P-C4'-P energy: -144.411 tors. eta vs tors. theta energy: -277.258 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2961.001362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.001362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.610738 (E_RNA) where: Base-Base interactions energy: -2009.891 where: short stacking energy: -840.564 Base-Backbone interact. energy: -4.736 local terms energy: -949.984323 where: bonds (distance) C4'-P energy: -187.897 bonds (distance) P-C4' energy: -170.125 flat angles C4'-P-C4' energy: -176.602 flat angles P-C4'-P energy: -143.723 tors. eta vs tors. theta energy: -271.636 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2868.826569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.826569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.246207 (E_RNA) where: Base-Base interactions energy: -1975.041 where: short stacking energy: -834.234 Base-Backbone interact. energy: 1.967 local terms energy: -899.171777 where: bonds (distance) C4'-P energy: -173.490 bonds (distance) P-C4' energy: -171.585 flat angles C4'-P-C4' energy: -194.133 flat angles P-C4'-P energy: -110.008 tors. eta vs tors. theta energy: -249.956 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2646.936825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.936825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.947965 (E_RNA) where: Base-Base interactions energy: -1809.487 where: short stacking energy: -753.414 Base-Backbone interact. energy: -3.204 local terms energy: -838.256344 where: bonds (distance) C4'-P energy: -155.205 bonds (distance) P-C4' energy: -170.249 flat angles C4'-P-C4' energy: -173.758 flat angles P-C4'-P energy: -99.870 tors. eta vs tors. theta energy: -239.175 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2602.692835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.692835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.190096 (E_RNA) where: Base-Base interactions energy: -1800.490 where: short stacking energy: -748.629 Base-Backbone interact. energy: -1.266 local terms energy: -806.434228 where: bonds (distance) C4'-P energy: -143.719 bonds (distance) P-C4' energy: -150.375 flat angles C4'-P-C4' energy: -166.800 flat angles P-C4'-P energy: -123.516 tors. eta vs tors. theta energy: -222.023 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2480.532758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.532758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.334452 (E_RNA) where: Base-Base interactions energy: -1730.706 where: short stacking energy: -664.331 Base-Backbone interact. energy: 2.576 local terms energy: -762.203884 where: bonds (distance) C4'-P energy: -125.375 bonds (distance) P-C4' energy: -154.969 flat angles C4'-P-C4' energy: -185.056 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -212.446 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2320.856024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.856024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.501698 (E_RNA) where: Base-Base interactions energy: -1577.698 where: short stacking energy: -616.251 Base-Backbone interact. energy: 1.115 local terms energy: -750.918321 where: bonds (distance) C4'-P energy: -162.917 bonds (distance) P-C4' energy: -129.858 flat angles C4'-P-C4' energy: -172.762 flat angles P-C4'-P energy: -95.206 tors. eta vs tors. theta energy: -190.175 Dist. restrs. and SS energy: 6.646 (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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2141.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.737923 (E_RNA) where: Base-Base interactions energy: -1472.209 where: short stacking energy: -595.738 Base-Backbone interact. energy: -0.879 local terms energy: -689.649763 where: bonds (distance) C4'-P energy: -131.599 bonds (distance) P-C4' energy: -140.638 flat angles C4'-P-C4' energy: -135.473 flat angles P-C4'-P energy: -110.111 tors. eta vs tors. theta energy: -171.829 Dist. restrs. and SS energy: 20.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1900.528340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.528340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.464326 (E_RNA) where: Base-Base interactions energy: -1309.799 where: short stacking energy: -500.645 Base-Backbone interact. energy: 4.853 local terms energy: -616.518152 where: bonds (distance) C4'-P energy: -142.705 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -114.838 Dist. restrs. and SS energy: 20.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -3210.661706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.661706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.567205 (E_RNA) where: Base-Base interactions energy: -2236.491 where: short stacking energy: -903.005 Base-Backbone interact. energy: 2.406 local terms energy: -979.482427 where: bonds (distance) C4'-P energy: -168.640 bonds (distance) P-C4' energy: -174.980 flat angles C4'-P-C4' energy: -205.046 flat angles P-C4'-P energy: -156.713 tors. eta vs tors. theta energy: -274.103 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -3084.463692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.463692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.935810 (E_RNA) where: Base-Base interactions energy: -2114.552 where: short stacking energy: -907.005 Base-Backbone interact. energy: -7.177 local terms energy: -967.207081 where: bonds (distance) C4'-P energy: -159.801 bonds (distance) P-C4' energy: -180.510 flat angles C4'-P-C4' energy: -215.937 flat angles P-C4'-P energy: -112.624 tors. eta vs tors. theta energy: -298.335 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2917.616232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.616232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.418598 (E_RNA) where: Base-Base interactions energy: -1994.050 where: short stacking energy: -850.451 Base-Backbone interact. energy: -2.040 local terms energy: -925.328780 where: bonds (distance) C4'-P energy: -168.576 bonds (distance) P-C4' energy: -182.242 flat angles C4'-P-C4' energy: -193.255 flat angles P-C4'-P energy: -117.144 tors. eta vs tors. theta energy: -264.112 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2933.633956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.633956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.446505 (E_RNA) where: Base-Base interactions energy: -2031.832 where: short stacking energy: -870.929 Base-Backbone interact. energy: -2.796 local terms energy: -902.818512 where: bonds (distance) C4'-P energy: -150.926 bonds (distance) P-C4' energy: -170.029 flat angles C4'-P-C4' energy: -202.703 flat angles P-C4'-P energy: -100.761 tors. eta vs tors. theta energy: -278.399 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2626.907733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.907733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.077497 (E_RNA) where: Base-Base interactions energy: -1767.590 where: short stacking energy: -729.189 Base-Backbone interact. energy: -1.079 local terms energy: -862.408830 where: bonds (distance) C4'-P energy: -155.553 bonds (distance) P-C4' energy: -149.332 flat angles C4'-P-C4' energy: -199.959 flat angles P-C4'-P energy: -130.881 tors. eta vs tors. theta energy: -226.683 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2561.577009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.577009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.002572 (E_RNA) where: Base-Base interactions energy: -1742.880 where: short stacking energy: -711.852 Base-Backbone interact. energy: -1.841 local terms energy: -825.281633 where: bonds (distance) C4'-P energy: -170.813 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -171.734 flat angles P-C4'-P energy: -115.150 tors. eta vs tors. theta energy: -226.173 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2436.660363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.660363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.828843 (E_RNA) where: Base-Base interactions energy: -1639.290 where: short stacking energy: -689.316 Base-Backbone interact. energy: -3.556 local terms energy: -804.983384 where: bonds (distance) C4'-P energy: -137.570 bonds (distance) P-C4' energy: -170.464 flat angles C4'-P-C4' energy: -191.138 flat angles P-C4'-P energy: -111.073 tors. eta vs tors. theta energy: -194.737 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2357.285082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.285082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.819584 (E_RNA) where: Base-Base interactions energy: -1595.868 where: short stacking energy: -625.792 Base-Backbone interact. energy: -2.333 local terms energy: -766.618454 where: bonds (distance) C4'-P energy: -139.792 bonds (distance) P-C4' energy: -153.588 flat angles C4'-P-C4' energy: -159.906 flat angles P-C4'-P energy: -112.692 tors. eta vs tors. theta energy: -200.640 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2082.399805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.399805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.237759 (E_RNA) where: Base-Base interactions energy: -1403.155 where: short stacking energy: -583.163 Base-Backbone interact. energy: -0.074 local terms energy: -712.008970 where: bonds (distance) C4'-P energy: -131.665 bonds (distance) P-C4' energy: -146.053 flat angles C4'-P-C4' energy: -170.428 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -165.522 Dist. restrs. and SS energy: 32.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1912.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.668866 (E_RNA) where: Base-Base interactions energy: -1338.180 where: short stacking energy: -501.914 Base-Backbone interact. energy: 0.827 local terms energy: -607.315727 where: bonds (distance) C4'-P energy: -128.982 bonds (distance) P-C4' energy: -126.932 flat angles C4'-P-C4' energy: -137.750 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -126.153 Dist. restrs. and SS energy: 32.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -3199.805547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.805547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.375999 (E_RNA) where: Base-Base interactions energy: -2191.406 where: short stacking energy: -909.038 Base-Backbone interact. energy: -1.937 local terms energy: -1010.033650 where: bonds (distance) C4'-P energy: -174.335 bonds (distance) P-C4' energy: -176.940 flat angles C4'-P-C4' energy: -213.627 flat angles P-C4'-P energy: -155.012 tors. eta vs tors. theta energy: -290.119 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -3103.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.691445 (E_RNA) where: Base-Base interactions energy: -2132.761 where: short stacking energy: -888.758 Base-Backbone interact. energy: -3.828 local terms energy: -970.101814 where: bonds (distance) C4'-P energy: -178.218 bonds (distance) P-C4' energy: -170.868 flat angles C4'-P-C4' energy: -205.500 flat angles P-C4'-P energy: -137.403 tors. eta vs tors. theta energy: -278.114 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2924.219261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.219261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.600923 (E_RNA) where: Base-Base interactions energy: -2003.305 where: short stacking energy: -819.884 Base-Backbone interact. energy: -1.206 local terms energy: -923.090498 where: bonds (distance) C4'-P energy: -173.863 bonds (distance) P-C4' energy: -165.891 flat angles C4'-P-C4' energy: -198.145 flat angles P-C4'-P energy: -134.284 tors. eta vs tors. theta energy: -250.907 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2808.817716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.817716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.678291 (E_RNA) where: Base-Base interactions energy: -1943.540 where: short stacking energy: -784.296 Base-Backbone interact. energy: -2.797 local terms energy: -865.341264 where: bonds (distance) C4'-P energy: -174.695 bonds (distance) P-C4' energy: -165.733 flat angles C4'-P-C4' energy: -182.034 flat angles P-C4'-P energy: -91.454 tors. eta vs tors. theta energy: -251.424 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2668.010869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.341335 (E_RNA) where: Base-Base interactions energy: -1815.537 where: short stacking energy: -769.692 Base-Backbone interact. energy: -0.542 local terms energy: -857.261616 where: bonds (distance) C4'-P energy: -148.005 bonds (distance) P-C4' energy: -160.257 flat angles C4'-P-C4' energy: -180.139 flat angles P-C4'-P energy: -124.025 tors. eta vs tors. theta energy: -244.836 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2582.003155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.003155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.609328 (E_RNA) where: Base-Base interactions energy: -1733.921 where: short stacking energy: -691.124 Base-Backbone interact. energy: 1.495 local terms energy: -854.183107 where: bonds (distance) C4'-P energy: -153.932 bonds (distance) P-C4' energy: -159.452 flat angles C4'-P-C4' energy: -183.791 flat angles P-C4'-P energy: -128.962 tors. eta vs tors. theta energy: -228.046 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2439.885088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.885088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.234573 (E_RNA) where: Base-Base interactions energy: -1677.911 where: short stacking energy: -682.769 Base-Backbone interact. energy: -0.612 local terms energy: -766.712092 where: bonds (distance) C4'-P energy: -146.564 bonds (distance) P-C4' energy: -156.725 flat angles C4'-P-C4' energy: -153.267 flat angles P-C4'-P energy: -106.994 tors. eta vs tors. theta energy: -203.161 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2303.973464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.973464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.747212 (E_RNA) where: Base-Base interactions energy: -1548.153 where: short stacking energy: -613.272 Base-Backbone interact. energy: -2.718 local terms energy: -757.876013 where: bonds (distance) C4'-P energy: -159.729 bonds (distance) P-C4' energy: -148.991 flat angles C4'-P-C4' energy: -172.288 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -173.279 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2139.603801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.603801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.058326 (E_RNA) where: Base-Base interactions energy: -1441.431 where: short stacking energy: -591.494 Base-Backbone interact. energy: -1.327 local terms energy: -721.300332 where: bonds (distance) C4'-P energy: -142.810 bonds (distance) P-C4' energy: -137.741 flat angles C4'-P-C4' energy: -164.435 flat angles P-C4'-P energy: -102.386 tors. eta vs tors. theta energy: -173.927 Dist. restrs. and SS energy: 24.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1945.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.983228 (E_RNA) where: Base-Base interactions energy: -1292.409 where: short stacking energy: -525.895 Base-Backbone interact. energy: 6.438 local terms energy: -687.012011 where: bonds (distance) C4'-P energy: -137.741 bonds (distance) P-C4' energy: -158.109 flat angles C4'-P-C4' energy: -142.640 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -152.954 Dist. restrs. and SS energy: 27.956 (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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -3220.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3220.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3223.827547 (E_RNA) where: Base-Base interactions energy: -2234.003 where: short stacking energy: -929.316 Base-Backbone interact. energy: -1.439 local terms energy: -988.386131 where: bonds (distance) C4'-P energy: -172.961 bonds (distance) P-C4' energy: -168.998 flat angles C4'-P-C4' energy: -214.824 flat angles P-C4'-P energy: -141.442 tors. eta vs tors. theta energy: -290.161 Dist. restrs. and SS energy: 3.035 (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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -3115.954084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.954084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.071437 (E_RNA) where: Base-Base interactions energy: -2145.924 where: short stacking energy: -923.003 Base-Backbone interact. energy: -5.100 local terms energy: -967.047329 where: bonds (distance) C4'-P energy: -156.889 bonds (distance) P-C4' energy: -161.707 flat angles C4'-P-C4' energy: -213.312 flat angles P-C4'-P energy: -144.858 tors. eta vs tors. theta energy: -290.281 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2902.291394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.291394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.252093 (E_RNA) where: Base-Base interactions energy: -1986.324 where: short stacking energy: -808.139 Base-Backbone interact. energy: -2.940 local terms energy: -915.988446 where: bonds (distance) C4'-P energy: -174.793 bonds (distance) P-C4' energy: -172.126 flat angles C4'-P-C4' energy: -202.054 flat angles P-C4'-P energy: -124.512 tors. eta vs tors. theta energy: -242.503 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2828.349580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.231680 (E_RNA) where: Base-Base interactions energy: -1923.617 where: short stacking energy: -803.948 Base-Backbone interact. energy: -0.979 local terms energy: -907.636288 where: bonds (distance) C4'-P energy: -164.911 bonds (distance) P-C4' energy: -161.278 flat angles C4'-P-C4' energy: -201.194 flat angles P-C4'-P energy: -123.652 tors. eta vs tors. theta energy: -256.601 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2660.159506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.159506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.974054 (E_RNA) where: Base-Base interactions energy: -1771.614 where: short stacking energy: -733.387 Base-Backbone interact. energy: -0.649 local terms energy: -891.711341 where: bonds (distance) C4'-P energy: -161.360 bonds (distance) P-C4' energy: -178.551 flat angles C4'-P-C4' energy: -188.061 flat angles P-C4'-P energy: -138.727 tors. eta vs tors. theta energy: -225.012 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2546.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.768369 (E_RNA) where: Base-Base interactions energy: -1736.343 where: short stacking energy: -714.440 Base-Backbone interact. energy: 2.108 local terms energy: -821.533357 where: bonds (distance) C4'-P energy: -160.320 bonds (distance) P-C4' energy: -152.464 flat angles C4'-P-C4' energy: -175.239 flat angles P-C4'-P energy: -102.801 tors. eta vs tors. theta energy: -230.709 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2395.596860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.596860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.543409 (E_RNA) where: Base-Base interactions energy: -1608.367 where: short stacking energy: -656.833 Base-Backbone interact. energy: -3.465 local terms energy: -795.711402 where: bonds (distance) C4'-P energy: -170.311 bonds (distance) P-C4' energy: -164.464 flat angles C4'-P-C4' energy: -172.584 flat angles P-C4'-P energy: -97.531 tors. eta vs tors. theta energy: -190.822 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2289.423706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.423706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.026842 (E_RNA) where: Base-Base interactions energy: -1526.252 where: short stacking energy: -603.336 Base-Backbone interact. energy: -4.050 local terms energy: -764.724473 where: bonds (distance) C4'-P energy: -141.143 bonds (distance) P-C4' energy: -164.276 flat angles C4'-P-C4' energy: -176.258 flat angles P-C4'-P energy: -101.967 tors. eta vs tors. theta energy: -181.080 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2133.775967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.775967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.118234 (E_RNA) where: Base-Base interactions energy: -1446.101 where: short stacking energy: -586.398 Base-Backbone interact. energy: 1.160 local terms energy: -710.177245 where: bonds (distance) C4'-P energy: -140.895 bonds (distance) P-C4' energy: -168.927 flat angles C4'-P-C4' energy: -151.556 flat angles P-C4'-P energy: -92.508 tors. eta vs tors. theta energy: -156.292 Dist. restrs. and SS energy: 21.342 (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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1986.588511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.588511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.684689 (E_RNA) where: Base-Base interactions energy: -1309.636 where: short stacking energy: -543.934 Base-Backbone interact. energy: 3.014 local terms energy: -710.063239 where: bonds (distance) C4'-P energy: -130.592 bonds (distance) P-C4' energy: -150.731 flat angles C4'-P-C4' energy: -174.973 flat angles P-C4'-P energy: -106.048 tors. eta vs tors. theta energy: -147.720 Dist. restrs. and SS energy: 30.096 (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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -3253.027791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.027791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.621596 (E_RNA) where: Base-Base interactions energy: -2255.127 where: short stacking energy: -934.453 Base-Backbone interact. energy: 0.854 local terms energy: -1001.348841 where: bonds (distance) C4'-P energy: -189.676 bonds (distance) P-C4' energy: -182.598 flat angles C4'-P-C4' energy: -197.590 flat angles P-C4'-P energy: -147.054 tors. eta vs tors. theta energy: -284.430 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -3134.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.616503 (E_RNA) where: Base-Base interactions energy: -2158.774 where: short stacking energy: -890.821 Base-Backbone interact. energy: -2.828 local terms energy: -977.014854 where: bonds (distance) C4'-P energy: -204.600 bonds (distance) P-C4' energy: -152.531 flat angles C4'-P-C4' energy: -203.343 flat angles P-C4'-P energy: -127.557 tors. eta vs tors. theta energy: -288.984 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2901.054350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.054350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.752638 (E_RNA) where: Base-Base interactions energy: -1970.058 where: short stacking energy: -821.776 Base-Backbone interact. energy: 4.830 local terms energy: -938.524889 where: bonds (distance) C4'-P energy: -165.749 bonds (distance) P-C4' energy: -176.075 flat angles C4'-P-C4' energy: -205.528 flat angles P-C4'-P energy: -125.145 tors. eta vs tors. theta energy: -266.027 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2888.022719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.022719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.562660 (E_RNA) where: Base-Base interactions energy: -1977.654 where: short stacking energy: -812.318 Base-Backbone interact. energy: -4.779 local terms energy: -909.129083 where: bonds (distance) C4'-P energy: -172.929 bonds (distance) P-C4' energy: -166.611 flat angles C4'-P-C4' energy: -184.977 flat angles P-C4'-P energy: -113.501 tors. eta vs tors. theta energy: -271.112 Dist. restrs. and SS energy: 3.540 (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: 133 Temperature: 1.100000 Total energy: -2658.873105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.265903 (E_RNA) where: Base-Base interactions energy: -1807.892 where: short stacking energy: -767.081 Base-Backbone interact. energy: 1.337 local terms energy: -855.710402 where: bonds (distance) C4'-P energy: -149.087 bonds (distance) P-C4' energy: -146.976 flat angles C4'-P-C4' energy: -203.328 flat angles P-C4'-P energy: -130.284 tors. eta vs tors. theta energy: -226.036 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2606.928394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.928394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.696321 (E_RNA) where: Base-Base interactions energy: -1739.881 where: short stacking energy: -718.661 Base-Backbone interact. energy: -1.513 local terms energy: -871.302053 where: bonds (distance) C4'-P energy: -165.055 bonds (distance) P-C4' energy: -170.770 flat angles C4'-P-C4' energy: -171.685 flat angles P-C4'-P energy: -118.769 tors. eta vs tors. theta energy: -245.023 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2392.681308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.681308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.668388 (E_RNA) where: Base-Base interactions energy: -1635.162 where: short stacking energy: -660.371 Base-Backbone interact. energy: -2.725 local terms energy: -764.781361 where: bonds (distance) C4'-P energy: -144.804 bonds (distance) P-C4' energy: -156.574 flat angles C4'-P-C4' energy: -165.795 flat angles P-C4'-P energy: -100.547 tors. eta vs tors. theta energy: -197.061 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2324.165497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.165497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.926181 (E_RNA) where: Base-Base interactions energy: -1595.455 where: short stacking energy: -645.096 Base-Backbone interact. energy: -1.866 local terms energy: -732.604872 where: bonds (distance) C4'-P energy: -139.395 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -150.261 flat angles P-C4'-P energy: -103.832 tors. eta vs tors. theta energy: -195.524 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2143.485775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.485775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.082824 (E_RNA) where: Base-Base interactions energy: -1451.510 where: short stacking energy: -569.565 Base-Backbone interact. energy: 0.634 local terms energy: -721.206802 where: bonds (distance) C4'-P energy: -140.828 bonds (distance) P-C4' energy: -147.650 flat angles C4'-P-C4' energy: -164.652 flat angles P-C4'-P energy: -88.480 tors. eta vs tors. theta energy: -179.597 Dist. restrs. and SS energy: 28.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1994.498968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.498968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.782714 (E_RNA) where: Base-Base interactions energy: -1346.941 where: short stacking energy: -561.545 Base-Backbone interact. energy: 0.069 local terms energy: -671.910224 where: bonds (distance) C4'-P energy: -123.089 bonds (distance) P-C4' energy: -146.231 flat angles C4'-P-C4' energy: -158.490 flat angles P-C4'-P energy: -85.505 tors. eta vs tors. theta energy: -158.596 Dist. restrs. and SS energy: 24.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -3215.378048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3215.378048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3218.093112 (E_RNA) where: Base-Base interactions energy: -2223.414 where: short stacking energy: -896.283 Base-Backbone interact. energy: 2.406 local terms energy: -997.084726 where: bonds (distance) C4'-P energy: -183.694 bonds (distance) P-C4' energy: -179.647 flat angles C4'-P-C4' energy: -206.451 flat angles P-C4'-P energy: -147.352 tors. eta vs tors. theta energy: -279.941 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -3115.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.276644 (E_RNA) where: Base-Base interactions energy: -2135.250 where: short stacking energy: -904.232 Base-Backbone interact. energy: -2.504 local terms energy: -980.522529 where: bonds (distance) C4'-P energy: -170.039 bonds (distance) P-C4' energy: -182.713 flat angles C4'-P-C4' energy: -221.880 flat angles P-C4'-P energy: -122.703 tors. eta vs tors. theta energy: -283.188 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2928.181594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.181594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.365623 (E_RNA) where: Base-Base interactions energy: -1966.936 where: short stacking energy: -834.353 Base-Backbone interact. energy: -1.628 local terms energy: -962.801025 where: bonds (distance) C4'-P energy: -177.492 bonds (distance) P-C4' energy: -167.943 flat angles C4'-P-C4' energy: -211.248 flat angles P-C4'-P energy: -131.944 tors. eta vs tors. theta energy: -274.174 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2842.593642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.593642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.077634 (E_RNA) where: Base-Base interactions energy: -1951.231 where: short stacking energy: -769.190 Base-Backbone interact. energy: -1.347 local terms energy: -893.499157 where: bonds (distance) C4'-P energy: -160.928 bonds (distance) P-C4' energy: -179.124 flat angles C4'-P-C4' energy: -191.335 flat angles P-C4'-P energy: -118.868 tors. eta vs tors. theta energy: -243.243 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2686.998288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.998288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.870733 (E_RNA) where: Base-Base interactions energy: -1801.055 where: short stacking energy: -743.759 Base-Backbone interact. energy: -2.341 local terms energy: -887.474644 where: bonds (distance) C4'-P energy: -162.496 bonds (distance) P-C4' energy: -167.479 flat angles C4'-P-C4' energy: -195.474 flat angles P-C4'-P energy: -121.829 tors. eta vs tors. theta energy: -240.198 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2542.032677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.032677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.922769 (E_RNA) where: Base-Base interactions energy: -1744.065 where: short stacking energy: -715.076 Base-Backbone interact. energy: 0.178 local terms energy: -809.036362 where: bonds (distance) C4'-P energy: -155.667 bonds (distance) P-C4' energy: -145.400 flat angles C4'-P-C4' energy: -176.874 flat angles P-C4'-P energy: -108.927 tors. eta vs tors. theta energy: -222.169 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2431.448118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.448118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.350287 (E_RNA) where: Base-Base interactions energy: -1649.550 where: short stacking energy: -707.989 Base-Backbone interact. energy: 3.483 local terms energy: -794.283758 where: bonds (distance) C4'-P energy: -140.086 bonds (distance) P-C4' energy: -150.588 flat angles C4'-P-C4' energy: -182.100 flat angles P-C4'-P energy: -110.561 tors. eta vs tors. theta energy: -210.949 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2348.368257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.368257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.833672 (E_RNA) where: Base-Base interactions energy: -1592.054 where: short stacking energy: -646.973 Base-Backbone interact. energy: -1.620 local terms energy: -759.159929 where: bonds (distance) C4'-P energy: -156.286 bonds (distance) P-C4' energy: -157.780 flat angles C4'-P-C4' energy: -149.706 flat angles P-C4'-P energy: -98.634 tors. eta vs tors. theta energy: -196.754 Dist. restrs. and SS energy: 4.465 (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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2064.344264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.344264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.427694 (E_RNA) where: Base-Base interactions energy: -1385.737 where: short stacking energy: -591.642 Base-Backbone interact. energy: -1.494 local terms energy: -701.196598 where: bonds (distance) C4'-P energy: -131.929 bonds (distance) P-C4' energy: -142.853 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -106.809 tors. eta vs tors. theta energy: -175.459 Dist. restrs. and SS energy: 24.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1882.310688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.310688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.789511 (E_RNA) where: Base-Base interactions energy: -1251.679 where: short stacking energy: -503.797 Base-Backbone interact. energy: 0.183 local terms energy: -678.293738 where: bonds (distance) C4'-P energy: -158.257 bonds (distance) P-C4' energy: -154.335 flat angles C4'-P-C4' energy: -138.093 flat angles P-C4'-P energy: -92.150 tors. eta vs tors. theta energy: -135.458 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -3203.210897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.210897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.661067 (E_RNA) where: Base-Base interactions energy: -2210.866 where: short stacking energy: -891.308 Base-Backbone interact. energy: 1.532 local terms energy: -997.326945 where: bonds (distance) C4'-P energy: -196.200 bonds (distance) P-C4' energy: -196.278 flat angles C4'-P-C4' energy: -191.951 flat angles P-C4'-P energy: -130.001 tors. eta vs tors. theta energy: -282.897 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -3121.506619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.668706 (E_RNA) where: Base-Base interactions energy: -2168.510 where: short stacking energy: -903.141 Base-Backbone interact. energy: -0.687 local terms energy: -956.471436 where: bonds (distance) C4'-P energy: -172.822 bonds (distance) P-C4' energy: -159.580 flat angles C4'-P-C4' energy: -195.983 flat angles P-C4'-P energy: -141.323 tors. eta vs tors. theta energy: -286.764 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2892.473906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.473906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.688441 (E_RNA) where: Base-Base interactions energy: -1975.585 where: short stacking energy: -843.201 Base-Backbone interact. energy: 0.069 local terms energy: -921.172868 where: bonds (distance) C4'-P energy: -168.751 bonds (distance) P-C4' energy: -180.452 flat angles C4'-P-C4' energy: -188.792 flat angles P-C4'-P energy: -119.969 tors. eta vs tors. theta energy: -263.208 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2919.965423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.965423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.910232 (E_RNA) where: Base-Base interactions energy: -1981.004 where: short stacking energy: -815.797 Base-Backbone interact. energy: 1.392 local terms energy: -944.297971 where: bonds (distance) C4'-P energy: -171.033 bonds (distance) P-C4' energy: -187.505 flat angles C4'-P-C4' energy: -202.587 flat angles P-C4'-P energy: -131.650 tors. eta vs tors. theta energy: -251.522 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2646.384750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.384750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.474929 (E_RNA) where: Base-Base interactions energy: -1794.100 where: short stacking energy: -746.969 Base-Backbone interact. energy: -3.392 local terms energy: -856.983139 where: bonds (distance) C4'-P energy: -171.128 bonds (distance) P-C4' energy: -165.373 flat angles C4'-P-C4' energy: -182.633 flat angles P-C4'-P energy: -113.345 tors. eta vs tors. theta energy: -224.504 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2537.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.332718 (E_RNA) where: Base-Base interactions energy: -1709.091 where: short stacking energy: -674.019 Base-Backbone interact. energy: -0.766 local terms energy: -838.475995 where: bonds (distance) C4'-P energy: -155.254 bonds (distance) P-C4' energy: -151.056 flat angles C4'-P-C4' energy: -189.080 flat angles P-C4'-P energy: -113.032 tors. eta vs tors. theta energy: -230.054 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2427.108376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.108376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.943048 (E_RNA) where: Base-Base interactions energy: -1619.491 where: short stacking energy: -660.867 Base-Backbone interact. energy: 0.748 local terms energy: -817.199630 where: bonds (distance) C4'-P energy: -161.709 bonds (distance) P-C4' energy: -164.146 flat angles C4'-P-C4' energy: -183.002 flat angles P-C4'-P energy: -123.099 tors. eta vs tors. theta energy: -185.244 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2332.397067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.397067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.213894 (E_RNA) where: Base-Base interactions energy: -1592.164 where: short stacking energy: -651.607 Base-Backbone interact. energy: 0.623 local terms energy: -748.673373 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -156.061 flat angles C4'-P-C4' energy: -161.605 flat angles P-C4'-P energy: -102.271 tors. eta vs tors. theta energy: -195.057 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2000.536881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.536881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.393997 (E_RNA) where: Base-Base interactions energy: -1335.987 where: short stacking energy: -543.362 Base-Backbone interact. energy: 2.665 local terms energy: -695.071240 where: bonds (distance) C4'-P energy: -159.149 bonds (distance) P-C4' energy: -161.660 flat angles C4'-P-C4' energy: -144.710 flat angles P-C4'-P energy: -94.203 tors. eta vs tors. theta energy: -135.350 Dist. restrs. and SS energy: 27.857 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1918.749063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.749063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.959616 (E_RNA) where: Base-Base interactions energy: -1322.537 where: short stacking energy: -563.091 Base-Backbone interact. energy: 1.917 local terms energy: -655.339521 where: bonds (distance) C4'-P energy: -128.361 bonds (distance) P-C4' energy: -159.449 flat angles C4'-P-C4' energy: -145.086 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -149.903 Dist. restrs. and SS energy: 57.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -3178.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.046150 (E_RNA) where: Base-Base interactions energy: -2190.964 where: short stacking energy: -860.124 Base-Backbone interact. energy: -3.785 local terms energy: -987.296578 where: bonds (distance) C4'-P energy: -154.406 bonds (distance) P-C4' energy: -192.898 flat angles C4'-P-C4' energy: -214.254 flat angles P-C4'-P energy: -153.845 tors. eta vs tors. theta energy: -271.893 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -3108.428314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.428314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.060375 (E_RNA) where: Base-Base interactions energy: -2122.381 where: short stacking energy: -898.676 Base-Backbone interact. energy: -2.520 local terms energy: -987.159571 where: bonds (distance) C4'-P energy: -184.280 bonds (distance) P-C4' energy: -180.145 flat angles C4'-P-C4' energy: -206.195 flat angles P-C4'-P energy: -127.410 tors. eta vs tors. theta energy: -289.129 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2976.099096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.099096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.394598 (E_RNA) where: Base-Base interactions energy: -2042.449 where: short stacking energy: -873.577 Base-Backbone interact. energy: -1.983 local terms energy: -937.963459 where: bonds (distance) C4'-P energy: -170.589 bonds (distance) P-C4' energy: -170.848 flat angles C4'-P-C4' energy: -207.116 flat angles P-C4'-P energy: -123.442 tors. eta vs tors. theta energy: -265.969 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2882.040534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.040534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.328028 (E_RNA) where: Base-Base interactions energy: -1977.220 where: short stacking energy: -795.866 Base-Backbone interact. energy: 4.619 local terms energy: -911.727449 where: bonds (distance) C4'-P energy: -162.068 bonds (distance) P-C4' energy: -159.137 flat angles C4'-P-C4' energy: -179.979 flat angles P-C4'-P energy: -142.103 tors. eta vs tors. theta energy: -268.441 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2616.967310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.967310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.845838 (E_RNA) where: Base-Base interactions energy: -1772.792 where: short stacking energy: -713.026 Base-Backbone interact. energy: -0.036 local terms energy: -857.018114 where: bonds (distance) C4'-P energy: -168.153 bonds (distance) P-C4' energy: -162.832 flat angles C4'-P-C4' energy: -189.238 flat angles P-C4'-P energy: -111.040 tors. eta vs tors. theta energy: -225.754 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2513.078505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.078505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.206930 (E_RNA) where: Base-Base interactions energy: -1692.976 where: short stacking energy: -691.988 Base-Backbone interact. energy: 1.389 local terms energy: -830.619823 where: bonds (distance) C4'-P energy: -173.345 bonds (distance) P-C4' energy: -148.096 flat angles C4'-P-C4' energy: -173.977 flat angles P-C4'-P energy: -123.124 tors. eta vs tors. theta energy: -212.078 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2441.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.069510 (E_RNA) where: Base-Base interactions energy: -1630.075 where: short stacking energy: -676.876 Base-Backbone interact. energy: -1.545 local terms energy: -824.449500 where: bonds (distance) C4'-P energy: -135.292 bonds (distance) P-C4' energy: -171.236 flat angles C4'-P-C4' energy: -187.090 flat angles P-C4'-P energy: -120.517 tors. eta vs tors. theta energy: -210.314 Dist. restrs. and SS energy: 14.827 (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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2290.568549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.568549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.366572 (E_RNA) where: Base-Base interactions energy: -1579.244 where: short stacking energy: -647.386 Base-Backbone interact. energy: -1.667 local terms energy: -724.455555 where: bonds (distance) C4'-P energy: -149.825 bonds (distance) P-C4' energy: -152.783 flat angles C4'-P-C4' energy: -155.637 flat angles P-C4'-P energy: -92.770 tors. eta vs tors. theta energy: -173.441 Dist. restrs. and SS energy: 14.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2116.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.222693 (E_RNA) where: Base-Base interactions energy: -1420.585 where: short stacking energy: -576.427 Base-Backbone interact. energy: -1.611 local terms energy: -721.026026 where: bonds (distance) C4'-P energy: -148.922 bonds (distance) P-C4' energy: -166.605 flat angles C4'-P-C4' energy: -161.878 flat angles P-C4'-P energy: -86.485 tors. eta vs tors. theta energy: -157.136 Dist. restrs. and SS energy: 26.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1882.743287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.743287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.230312 (E_RNA) where: Base-Base interactions energy: -1292.017 where: short stacking energy: -505.999 Base-Backbone interact. energy: 1.883 local terms energy: -616.096087 where: bonds (distance) C4'-P energy: -118.053 bonds (distance) P-C4' energy: -151.221 flat angles C4'-P-C4' energy: -139.568 flat angles P-C4'-P energy: -92.277 tors. eta vs tors. theta energy: -114.978 Dist. restrs. and SS energy: 23.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -3225.551878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3225.551878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3227.772038 (E_RNA) where: Base-Base interactions energy: -2211.993 where: short stacking energy: -877.312 Base-Backbone interact. energy: -0.479 local terms energy: -1015.299877 where: bonds (distance) C4'-P energy: -198.497 bonds (distance) P-C4' energy: -178.743 flat angles C4'-P-C4' energy: -207.112 flat angles P-C4'-P energy: -149.029 tors. eta vs tors. theta energy: -281.919 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -3116.131997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.131997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.659939 (E_RNA) where: Base-Base interactions energy: -2131.364 where: short stacking energy: -887.662 Base-Backbone interact. energy: -3.687 local terms energy: -983.609558 where: bonds (distance) C4'-P energy: -171.533 bonds (distance) P-C4' energy: -198.338 flat angles C4'-P-C4' energy: -195.785 flat angles P-C4'-P energy: -140.671 tors. eta vs tors. theta energy: -277.282 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2972.855439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.855439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.559154 (E_RNA) where: Base-Base interactions energy: -2028.204 where: short stacking energy: -837.239 Base-Backbone interact. energy: -5.308 local terms energy: -944.047105 where: bonds (distance) C4'-P energy: -161.980 bonds (distance) P-C4' energy: -170.404 flat angles C4'-P-C4' energy: -197.068 flat angles P-C4'-P energy: -148.094 tors. eta vs tors. theta energy: -266.502 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2865.850374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.850374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.144426 (E_RNA) where: Base-Base interactions energy: -1960.617 where: short stacking energy: -820.776 Base-Backbone interact. energy: 0.153 local terms energy: -908.680315 where: bonds (distance) C4'-P energy: -147.565 bonds (distance) P-C4' energy: -170.951 flat angles C4'-P-C4' energy: -197.921 flat angles P-C4'-P energy: -123.646 tors. eta vs tors. theta energy: -268.598 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2691.120244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.120244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.286533 (E_RNA) where: Base-Base interactions energy: -1838.714 where: short stacking energy: -761.262 Base-Backbone interact. energy: -2.719 local terms energy: -854.853756 where: bonds (distance) C4'-P energy: -165.365 bonds (distance) P-C4' energy: -154.051 flat angles C4'-P-C4' energy: -184.383 flat angles P-C4'-P energy: -119.855 tors. eta vs tors. theta energy: -231.199 Dist. restrs. and SS energy: 5.166 (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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2477.856964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.856964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.254402 (E_RNA) where: Base-Base interactions energy: -1712.729 where: short stacking energy: -659.913 Base-Backbone interact. energy: 0.483 local terms energy: -771.008429 where: bonds (distance) C4'-P energy: -161.909 bonds (distance) P-C4' energy: -153.695 flat angles C4'-P-C4' energy: -169.675 flat angles P-C4'-P energy: -85.491 tors. eta vs tors. theta energy: -200.239 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2435.669750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.669750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.558754 (E_RNA) where: Base-Base interactions energy: -1690.949 where: short stacking energy: -692.721 Base-Backbone interact. energy: -2.197 local terms energy: -755.413063 where: bonds (distance) C4'-P energy: -139.826 bonds (distance) P-C4' energy: -148.079 flat angles C4'-P-C4' energy: -166.797 flat angles P-C4'-P energy: -81.222 tors. eta vs tors. theta energy: -219.490 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2409.147073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.147073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.854784 (E_RNA) where: Base-Base interactions energy: -1647.065 where: short stacking energy: -682.211 Base-Backbone interact. energy: -2.099 local terms energy: -765.690486 where: bonds (distance) C4'-P energy: -130.845 bonds (distance) P-C4' energy: -122.645 flat angles C4'-P-C4' energy: -178.180 flat angles P-C4'-P energy: -114.756 tors. eta vs tors. theta energy: -219.265 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2124.152243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.152243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.771241 (E_RNA) where: Base-Base interactions energy: -1432.496 where: short stacking energy: -569.852 Base-Backbone interact. energy: 2.910 local terms energy: -706.184751 where: bonds (distance) C4'-P energy: -125.055 bonds (distance) P-C4' energy: -151.834 flat angles C4'-P-C4' energy: -153.084 flat angles P-C4'-P energy: -103.067 tors. eta vs tors. theta energy: -173.145 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1901.210271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.210271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.401464 (E_RNA) where: Base-Base interactions energy: -1259.146 where: short stacking energy: -481.319 Base-Backbone interact. energy: 6.138 local terms energy: -678.393005 where: bonds (distance) C4'-P energy: -162.508 bonds (distance) P-C4' energy: -150.129 flat angles C4'-P-C4' energy: -144.449 flat angles P-C4'-P energy: -81.259 tors. eta vs tors. theta energy: -140.048 Dist. restrs. and SS energy: 30.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -3224.864649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.864649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.192841 (E_RNA) where: Base-Base interactions energy: -2216.744 where: short stacking energy: -890.213 Base-Backbone interact. energy: 2.032 local terms energy: -1014.481423 where: bonds (distance) C4'-P energy: -188.994 bonds (distance) P-C4' energy: -188.123 flat angles C4'-P-C4' energy: -206.013 flat angles P-C4'-P energy: -142.449 tors. eta vs tors. theta energy: -288.903 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -3162.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.100254 (E_RNA) where: Base-Base interactions energy: -2147.321 where: short stacking energy: -895.736 Base-Backbone interact. energy: -3.785 local terms energy: -1013.993910 where: bonds (distance) C4'-P energy: -179.890 bonds (distance) P-C4' energy: -180.179 flat angles C4'-P-C4' energy: -219.382 flat angles P-C4'-P energy: -152.744 tors. eta vs tors. theta energy: -281.798 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -3004.703684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.703684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.309768 (E_RNA) where: Base-Base interactions energy: -2081.427 where: short stacking energy: -841.225 Base-Backbone interact. energy: -3.479 local terms energy: -923.403737 where: bonds (distance) C4'-P energy: -166.074 bonds (distance) P-C4' energy: -174.635 flat angles C4'-P-C4' energy: -201.740 flat angles P-C4'-P energy: -122.548 tors. eta vs tors. theta energy: -258.406 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2811.728503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.728503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.879730 (E_RNA) where: Base-Base interactions energy: -1912.385 where: short stacking energy: -782.604 Base-Backbone interact. energy: 2.932 local terms energy: -907.427158 where: bonds (distance) C4'-P energy: -155.292 bonds (distance) P-C4' energy: -158.804 flat angles C4'-P-C4' energy: -203.045 flat angles P-C4'-P energy: -136.002 tors. eta vs tors. theta energy: -254.284 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2711.078902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.917915 (E_RNA) where: Base-Base interactions energy: -1844.551 where: short stacking energy: -739.679 Base-Backbone interact. energy: -3.306 local terms energy: -868.061034 where: bonds (distance) C4'-P energy: -155.170 bonds (distance) P-C4' energy: -182.535 flat angles C4'-P-C4' energy: -184.167 flat angles P-C4'-P energy: -118.560 tors. eta vs tors. theta energy: -227.629 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2559.009425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.009425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.774381 (E_RNA) where: Base-Base interactions energy: -1762.311 where: short stacking energy: -730.613 Base-Backbone interact. energy: -3.106 local terms energy: -798.357031 where: bonds (distance) C4'-P energy: -159.422 bonds (distance) P-C4' energy: -134.365 flat angles C4'-P-C4' energy: -170.248 flat angles P-C4'-P energy: -117.132 tors. eta vs tors. theta energy: -217.189 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2445.308948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.308948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.905111 (E_RNA) where: Base-Base interactions energy: -1662.459 where: short stacking energy: -668.498 Base-Backbone interact. energy: -2.137 local terms energy: -790.309364 where: bonds (distance) C4'-P energy: -160.941 bonds (distance) P-C4' energy: -144.604 flat angles C4'-P-C4' energy: -172.859 flat angles P-C4'-P energy: -114.150 tors. eta vs tors. theta energy: -197.755 Dist. restrs. and SS energy: 9.596 (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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2385.631734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.631734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.281250 (E_RNA) where: Base-Base interactions energy: -1601.407 where: short stacking energy: -656.499 Base-Backbone interact. energy: 10.233 local terms energy: -799.107317 where: bonds (distance) C4'-P energy: -164.155 bonds (distance) P-C4' energy: -147.299 flat angles C4'-P-C4' energy: -160.256 flat angles P-C4'-P energy: -109.635 tors. eta vs tors. theta energy: -217.762 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2168.611998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.611998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.119639 (E_RNA) where: Base-Base interactions energy: -1462.543 where: short stacking energy: -586.884 Base-Backbone interact. energy: 3.843 local terms energy: -723.419929 where: bonds (distance) C4'-P energy: -118.576 bonds (distance) P-C4' energy: -166.568 flat angles C4'-P-C4' energy: -175.818 flat angles P-C4'-P energy: -92.332 tors. eta vs tors. theta energy: -170.126 Dist. restrs. and SS energy: 13.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1937.126369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.126369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.515815 (E_RNA) where: Base-Base interactions energy: -1266.395 where: short stacking energy: -491.032 Base-Backbone interact. energy: -3.042 local terms energy: -692.078154 where: bonds (distance) C4'-P energy: -150.058 bonds (distance) P-C4' energy: -150.922 flat angles C4'-P-C4' energy: -160.418 flat angles P-C4'-P energy: -86.960 tors. eta vs tors. theta energy: -143.721 Dist. restrs. and SS energy: 24.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -3226.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.270146 (E_RNA) where: Base-Base interactions energy: -2229.124 where: short stacking energy: -930.016 Base-Backbone interact. energy: -2.237 local terms energy: -997.909424 where: bonds (distance) C4'-P energy: -173.486 bonds (distance) P-C4' energy: -192.841 flat angles C4'-P-C4' energy: -197.324 flat angles P-C4'-P energy: -147.738 tors. eta vs tors. theta energy: -286.520 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -3123.933901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.124604 (E_RNA) where: Base-Base interactions energy: -2118.848 where: short stacking energy: -904.661 Base-Backbone interact. energy: -2.325 local terms energy: -1007.951486 where: bonds (distance) C4'-P energy: -166.193 bonds (distance) P-C4' energy: -183.147 flat angles C4'-P-C4' energy: -217.017 flat angles P-C4'-P energy: -152.917 tors. eta vs tors. theta energy: -288.678 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2984.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.876605 (E_RNA) where: Base-Base interactions energy: -2045.603 where: short stacking energy: -861.945 Base-Backbone interact. energy: -3.698 local terms energy: -937.575805 where: bonds (distance) C4'-P energy: -169.242 bonds (distance) P-C4' energy: -174.703 flat angles C4'-P-C4' energy: -203.424 flat angles P-C4'-P energy: -123.761 tors. eta vs tors. theta energy: -266.446 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2796.383918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.383918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.712357 (E_RNA) where: Base-Base interactions energy: -1894.407 where: short stacking energy: -796.592 Base-Backbone interact. energy: -0.425 local terms energy: -908.879806 where: bonds (distance) C4'-P energy: -166.354 bonds (distance) P-C4' energy: -183.065 flat angles C4'-P-C4' energy: -188.182 flat angles P-C4'-P energy: -126.345 tors. eta vs tors. theta energy: -244.934 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2679.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.834726 (E_RNA) where: Base-Base interactions energy: -1820.337 where: short stacking energy: -708.239 Base-Backbone interact. energy: -2.438 local terms energy: -864.059163 where: bonds (distance) C4'-P energy: -164.956 bonds (distance) P-C4' energy: -170.337 flat angles C4'-P-C4' energy: -186.375 flat angles P-C4'-P energy: -120.483 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 6.880 (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: 139 Temperature: 1.150000 Total energy: -2562.506926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.506926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.892064 (E_RNA) where: Base-Base interactions energy: -1762.439 where: short stacking energy: -713.707 Base-Backbone interact. energy: -2.806 local terms energy: -801.647533 where: bonds (distance) C4'-P energy: -152.181 bonds (distance) P-C4' energy: -156.774 flat angles C4'-P-C4' energy: -147.479 flat angles P-C4'-P energy: -116.941 tors. eta vs tors. theta energy: -228.273 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2508.741332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.741332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.380672 (E_RNA) where: Base-Base interactions energy: -1712.909 where: short stacking energy: -706.015 Base-Backbone interact. energy: -2.928 local terms energy: -800.543841 where: bonds (distance) C4'-P energy: -151.775 bonds (distance) P-C4' energy: -143.425 flat angles C4'-P-C4' energy: -176.299 flat angles P-C4'-P energy: -109.864 tors. eta vs tors. theta energy: -219.181 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2463.749526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.749526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.864695 (E_RNA) where: Base-Base interactions energy: -1691.149 where: short stacking energy: -696.475 Base-Backbone interact. energy: 1.542 local terms energy: -781.257694 where: bonds (distance) C4'-P energy: -142.695 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -166.198 flat angles P-C4'-P energy: -99.794 tors. eta vs tors. theta energy: -224.921 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2156.154382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.154382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.854206 (E_RNA) where: Base-Base interactions energy: -1453.234 where: short stacking energy: -597.160 Base-Backbone interact. energy: 2.002 local terms energy: -719.621810 where: bonds (distance) C4'-P energy: -156.016 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -162.429 flat angles P-C4'-P energy: -107.611 tors. eta vs tors. theta energy: -163.149 Dist. restrs. and SS energy: 14.700 (S_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: 139 Temperature: 1.350000 Total energy: -1965.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.159773 (E_RNA) where: Base-Base interactions energy: -1363.411 where: short stacking energy: -530.111 Base-Backbone interact. energy: 4.223 local terms energy: -644.971663 where: bonds (distance) C4'-P energy: -136.257 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -134.973 flat angles P-C4'-P energy: -101.492 tors. eta vs tors. theta energy: -137.893 Dist. restrs. and SS energy: 38.307 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -3201.417831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.417831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.163767 (E_RNA) where: Base-Base interactions energy: -2230.820 where: short stacking energy: -888.680 Base-Backbone interact. energy: -0.258 local terms energy: -974.086277 where: bonds (distance) C4'-P energy: -171.225 bonds (distance) P-C4' energy: -166.909 flat angles C4'-P-C4' energy: -212.091 flat angles P-C4'-P energy: -135.750 tors. eta vs tors. theta energy: -288.111 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -3126.805960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3130.649623 (E_RNA) where: Base-Base interactions energy: -2153.663 where: short stacking energy: -899.370 Base-Backbone interact. energy: -2.473 local terms energy: -974.513745 where: bonds (distance) C4'-P energy: -165.702 bonds (distance) P-C4' energy: -178.025 flat angles C4'-P-C4' energy: -210.475 flat angles P-C4'-P energy: -141.161 tors. eta vs tors. theta energy: -279.151 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2998.315485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.315485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.720233 (E_RNA) where: Base-Base interactions energy: -2049.156 where: short stacking energy: -859.361 Base-Backbone interact. energy: -3.594 local terms energy: -949.970066 where: bonds (distance) C4'-P energy: -186.697 bonds (distance) P-C4' energy: -154.867 flat angles C4'-P-C4' energy: -205.210 flat angles P-C4'-P energy: -134.713 tors. eta vs tors. theta energy: -268.484 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2791.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.224282 (E_RNA) where: Base-Base interactions energy: -1883.355 where: short stacking energy: -805.651 Base-Backbone interact. energy: -5.038 local terms energy: -910.831861 where: bonds (distance) C4'-P energy: -160.641 bonds (distance) P-C4' energy: -187.414 flat angles C4'-P-C4' energy: -180.685 flat angles P-C4'-P energy: -127.611 tors. eta vs tors. theta energy: -254.482 Dist. restrs. and SS energy: 7.239 (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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2712.349762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.349762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.956503 (E_RNA) where: Base-Base interactions energy: -1827.051 where: short stacking energy: -765.402 Base-Backbone interact. energy: -3.331 local terms energy: -893.574100 where: bonds (distance) C4'-P energy: -175.915 bonds (distance) P-C4' energy: -172.393 flat angles C4'-P-C4' energy: -186.254 flat angles P-C4'-P energy: -124.169 tors. eta vs tors. theta energy: -234.843 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2574.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.561563 (E_RNA) where: Base-Base interactions energy: -1797.886 where: short stacking energy: -711.824 Base-Backbone interact. energy: -1.994 local terms energy: -780.681649 where: bonds (distance) C4'-P energy: -138.321 bonds (distance) P-C4' energy: -158.999 flat angles C4'-P-C4' energy: -186.964 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -206.175 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2508.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.150138 (E_RNA) where: Base-Base interactions energy: -1722.842 where: short stacking energy: -701.100 Base-Backbone interact. energy: 0.999 local terms energy: -795.307031 where: bonds (distance) C4'-P energy: -155.706 bonds (distance) P-C4' energy: -137.604 flat angles C4'-P-C4' energy: -173.604 flat angles P-C4'-P energy: -114.973 tors. eta vs tors. theta energy: -213.420 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2349.423587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.423587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.801597 (E_RNA) where: Base-Base interactions energy: -1604.106 where: short stacking energy: -673.301 Base-Backbone interact. energy: -4.427 local terms energy: -750.268646 where: bonds (distance) C4'-P energy: -142.655 bonds (distance) P-C4' energy: -137.129 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -122.209 tors. eta vs tors. theta energy: -196.958 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2076.801522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.801522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.965037 (E_RNA) where: Base-Base interactions energy: -1458.893 where: short stacking energy: -586.190 Base-Backbone interact. energy: 3.389 local terms energy: -638.460469 where: bonds (distance) C4'-P energy: -125.429 bonds (distance) P-C4' energy: -127.219 flat angles C4'-P-C4' energy: -157.947 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -153.705 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1903.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.151683 (E_RNA) where: Base-Base interactions energy: -1269.686 where: short stacking energy: -483.468 Base-Backbone interact. energy: -3.138 local terms energy: -654.327621 where: bonds (distance) C4'-P energy: -122.671 bonds (distance) P-C4' energy: -139.664 flat angles C4'-P-C4' energy: -164.193 flat angles P-C4'-P energy: -100.736 tors. eta vs tors. theta energy: -127.064 Dist. restrs. and SS energy: 23.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -3206.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.629765 (E_RNA) where: Base-Base interactions energy: -2215.579 where: short stacking energy: -903.102 Base-Backbone interact. energy: 0.864 local terms energy: -994.914948 where: bonds (distance) C4'-P energy: -175.753 bonds (distance) P-C4' energy: -180.033 flat angles C4'-P-C4' energy: -202.249 flat angles P-C4'-P energy: -150.303 tors. eta vs tors. theta energy: -286.577 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -3103.834798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.834798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.963259 (E_RNA) where: Base-Base interactions energy: -2109.164 where: short stacking energy: -893.560 Base-Backbone interact. energy: 2.194 local terms energy: -999.993099 where: bonds (distance) C4'-P energy: -185.885 bonds (distance) P-C4' energy: -166.251 flat angles C4'-P-C4' energy: -207.874 flat angles P-C4'-P energy: -149.443 tors. eta vs tors. theta energy: -290.541 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2985.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.924181 (E_RNA) where: Base-Base interactions energy: -2057.344 where: short stacking energy: -864.205 Base-Backbone interact. energy: -3.211 local terms energy: -929.368781 where: bonds (distance) C4'-P energy: -172.478 bonds (distance) P-C4' energy: -168.403 flat angles C4'-P-C4' energy: -190.856 flat angles P-C4'-P energy: -130.051 tors. eta vs tors. theta energy: -267.581 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2783.227990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.227990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.586551 (E_RNA) where: Base-Base interactions energy: -1896.214 where: short stacking energy: -797.782 Base-Backbone interact. energy: -4.575 local terms energy: -890.797590 where: bonds (distance) C4'-P energy: -171.409 bonds (distance) P-C4' energy: -177.156 flat angles C4'-P-C4' energy: -189.860 flat angles P-C4'-P energy: -116.002 tors. eta vs tors. theta energy: -236.370 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2705.752434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.752434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.931169 (E_RNA) where: Base-Base interactions energy: -1851.735 where: short stacking energy: -762.306 Base-Backbone interact. energy: 1.045 local terms energy: -861.241403 where: bonds (distance) C4'-P energy: -181.789 bonds (distance) P-C4' energy: -147.734 flat angles C4'-P-C4' energy: -174.025 flat angles P-C4'-P energy: -119.381 tors. eta vs tors. theta energy: -238.312 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2599.847377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.847377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.020329 (E_RNA) where: Base-Base interactions energy: -1800.345 where: short stacking energy: -728.947 Base-Backbone interact. energy: -0.688 local terms energy: -802.987061 where: bonds (distance) C4'-P energy: -160.927 bonds (distance) P-C4' energy: -132.368 flat angles C4'-P-C4' energy: -177.070 flat angles P-C4'-P energy: -113.591 tors. eta vs tors. theta energy: -219.031 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2428.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.423627 (E_RNA) where: Base-Base interactions energy: -1672.462 where: short stacking energy: -672.205 Base-Backbone interact. energy: 1.040 local terms energy: -776.001600 where: bonds (distance) C4'-P energy: -154.789 bonds (distance) P-C4' energy: -154.637 flat angles C4'-P-C4' energy: -171.389 flat angles P-C4'-P energy: -101.845 tors. eta vs tors. theta energy: -193.341 Dist. restrs. and SS energy: 18.764 (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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2412.281880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.281880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.299284 (E_RNA) where: Base-Base interactions energy: -1627.540 where: short stacking energy: -704.570 Base-Backbone interact. energy: -1.744 local terms energy: -788.014592 where: bonds (distance) C4'-P energy: -151.377 bonds (distance) P-C4' energy: -152.244 flat angles C4'-P-C4' energy: -177.436 flat angles P-C4'-P energy: -111.218 tors. eta vs tors. theta energy: -195.740 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2083.914117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.914117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.853923 (E_RNA) where: Base-Base interactions energy: -1409.544 where: short stacking energy: -546.709 Base-Backbone interact. energy: -0.249 local terms energy: -695.060398 where: bonds (distance) C4'-P energy: -150.353 bonds (distance) P-C4' energy: -149.196 flat angles C4'-P-C4' energy: -150.919 flat angles P-C4'-P energy: -96.522 tors. eta vs tors. theta energy: -148.070 Dist. restrs. and SS energy: 20.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1965.638895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.638895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.422896 (E_RNA) where: Base-Base interactions energy: -1328.465 where: short stacking energy: -525.334 Base-Backbone interact. energy: 5.304 local terms energy: -667.262365 where: bonds (distance) C4'-P energy: -151.477 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -161.773 flat angles P-C4'-P energy: -96.509 tors. eta vs tors. theta energy: -133.098 Dist. restrs. and SS energy: 24.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -3208.739884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.739884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.627901 (E_RNA) where: Base-Base interactions energy: -2197.173 where: short stacking energy: -887.806 Base-Backbone interact. energy: -2.453 local terms energy: -1013.002356 where: bonds (distance) C4'-P energy: -193.109 bonds (distance) P-C4' energy: -182.048 flat angles C4'-P-C4' energy: -211.156 flat angles P-C4'-P energy: -145.734 tors. eta vs tors. theta energy: -280.955 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -3130.760950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.760950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.445542 (E_RNA) where: Base-Base interactions energy: -2137.771 where: short stacking energy: -901.695 Base-Backbone interact. energy: -0.078 local terms energy: -996.597045 where: bonds (distance) C4'-P energy: -187.803 bonds (distance) P-C4' energy: -158.842 flat angles C4'-P-C4' energy: -223.816 flat angles P-C4'-P energy: -133.508 tors. eta vs tors. theta energy: -292.628 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2971.764973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.764973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.880645 (E_RNA) where: Base-Base interactions energy: -2031.158 where: short stacking energy: -829.665 Base-Backbone interact. energy: -5.539 local terms energy: -939.182700 where: bonds (distance) C4'-P energy: -170.853 bonds (distance) P-C4' energy: -161.306 flat angles C4'-P-C4' energy: -203.338 flat angles P-C4'-P energy: -134.262 tors. eta vs tors. theta energy: -269.423 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2755.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.864074 (E_RNA) where: Base-Base interactions energy: -1863.351 where: short stacking energy: -760.537 Base-Backbone interact. energy: 0.971 local terms energy: -900.483873 where: bonds (distance) C4'-P energy: -177.157 bonds (distance) P-C4' energy: -174.983 flat angles C4'-P-C4' energy: -191.192 flat angles P-C4'-P energy: -112.250 tors. eta vs tors. theta energy: -244.902 Dist. restrs. and SS energy: 7.835 (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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2705.193766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.193766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.691392 (E_RNA) where: Base-Base interactions energy: -1856.266 where: short stacking energy: -787.859 Base-Backbone interact. energy: -2.118 local terms energy: -857.307366 where: bonds (distance) C4'-P energy: -155.308 bonds (distance) P-C4' energy: -159.363 flat angles C4'-P-C4' energy: -194.332 flat angles P-C4'-P energy: -107.073 tors. eta vs tors. theta energy: -241.231 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2593.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.543674 (E_RNA) where: Base-Base interactions energy: -1779.095 where: short stacking energy: -753.478 Base-Backbone interact. energy: -1.059 local terms energy: -818.389764 where: bonds (distance) C4'-P energy: -142.802 bonds (distance) P-C4' energy: -149.809 flat angles C4'-P-C4' energy: -177.717 flat angles P-C4'-P energy: -118.177 tors. eta vs tors. theta energy: -229.884 Dist. restrs. and SS energy: 5.074 (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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2431.805457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.805457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.915570 (E_RNA) where: Base-Base interactions energy: -1655.242 where: short stacking energy: -671.983 Base-Backbone interact. energy: -2.121 local terms energy: -785.552110 where: bonds (distance) C4'-P energy: -133.221 bonds (distance) P-C4' energy: -163.355 flat angles C4'-P-C4' energy: -189.258 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -196.908 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2355.931399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.931399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.337937 (E_RNA) where: Base-Base interactions energy: -1604.062 where: short stacking energy: -655.458 Base-Backbone interact. energy: -3.983 local terms energy: -756.292597 where: bonds (distance) C4'-P energy: -154.983 bonds (distance) P-C4' energy: -134.658 flat angles C4'-P-C4' energy: -165.957 flat angles P-C4'-P energy: -108.719 tors. eta vs tors. theta energy: -191.976 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2068.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.252529 (E_RNA) where: Base-Base interactions energy: -1419.735 where: short stacking energy: -547.088 Base-Backbone interact. energy: 1.259 local terms energy: -669.776439 where: bonds (distance) C4'-P energy: -143.203 bonds (distance) P-C4' energy: -160.873 flat angles C4'-P-C4' energy: -155.558 flat angles P-C4'-P energy: -63.494 tors. eta vs tors. theta energy: -146.649 Dist. restrs. and SS energy: 19.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1886.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.291957 (E_RNA) where: Base-Base interactions energy: -1288.636 where: short stacking energy: -513.861 Base-Backbone interact. energy: -1.543 local terms energy: -623.112404 where: bonds (distance) C4'-P energy: -145.278 bonds (distance) P-C4' energy: -155.690 flat angles C4'-P-C4' energy: -129.440 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -128.152 Dist. restrs. and SS energy: 26.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -3216.457956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.457956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.502747 (E_RNA) where: Base-Base interactions energy: -2224.539 where: short stacking energy: -902.840 Base-Backbone interact. energy: -4.548 local terms energy: -990.415871 where: bonds (distance) C4'-P energy: -171.076 bonds (distance) P-C4' energy: -175.276 flat angles C4'-P-C4' energy: -218.660 flat angles P-C4'-P energy: -136.937 tors. eta vs tors. theta energy: -288.467 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -3080.352455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.352455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.096348 (E_RNA) where: Base-Base interactions energy: -2098.991 where: short stacking energy: -884.892 Base-Backbone interact. energy: -2.555 local terms energy: -982.550990 where: bonds (distance) C4'-P energy: -177.316 bonds (distance) P-C4' energy: -157.874 flat angles C4'-P-C4' energy: -208.685 flat angles P-C4'-P energy: -141.566 tors. eta vs tors. theta energy: -297.109 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -3029.085886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.085886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.487289 (E_RNA) where: Base-Base interactions energy: -2077.967 where: short stacking energy: -866.405 Base-Backbone interact. energy: 2.666 local terms energy: -958.186874 where: bonds (distance) C4'-P energy: -149.725 bonds (distance) P-C4' energy: -184.846 flat angles C4'-P-C4' energy: -203.622 flat angles P-C4'-P energy: -134.028 tors. eta vs tors. theta energy: -285.966 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2729.589162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.589162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.398255 (E_RNA) where: Base-Base interactions energy: -1891.757 where: short stacking energy: -780.230 Base-Backbone interact. energy: -1.501 local terms energy: -842.140796 where: bonds (distance) C4'-P energy: -159.141 bonds (distance) P-C4' energy: -161.341 flat angles C4'-P-C4' energy: -181.232 flat angles P-C4'-P energy: -102.979 tors. eta vs tors. theta energy: -237.447 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2650.103666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.103666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.621928 (E_RNA) where: Base-Base interactions energy: -1817.422 where: short stacking energy: -764.992 Base-Backbone interact. energy: 0.279 local terms energy: -839.478043 where: bonds (distance) C4'-P energy: -128.253 bonds (distance) P-C4' energy: -154.794 flat angles C4'-P-C4' energy: -184.609 flat angles P-C4'-P energy: -128.534 tors. eta vs tors. theta energy: -243.289 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2600.450740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.450740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.538517 (E_RNA) where: Base-Base interactions energy: -1774.540 where: short stacking energy: -726.089 Base-Backbone interact. energy: -3.477 local terms energy: -832.521185 where: bonds (distance) C4'-P energy: -165.761 bonds (distance) P-C4' energy: -157.854 flat angles C4'-P-C4' energy: -173.422 flat angles P-C4'-P energy: -109.026 tors. eta vs tors. theta energy: -226.459 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2431.765180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.765180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.390926 (E_RNA) where: Base-Base interactions energy: -1673.656 where: short stacking energy: -645.653 Base-Backbone interact. energy: 5.675 local terms energy: -771.410675 where: bonds (distance) C4'-P energy: -156.561 bonds (distance) P-C4' energy: -145.059 flat angles C4'-P-C4' energy: -179.494 flat angles P-C4'-P energy: -109.547 tors. eta vs tors. theta energy: -180.750 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2383.957634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.957634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.825073 (E_RNA) where: Base-Base interactions energy: -1620.549 where: short stacking energy: -641.036 Base-Backbone interact. energy: -3.351 local terms energy: -765.925018 where: bonds (distance) C4'-P energy: -136.537 bonds (distance) P-C4' energy: -161.974 flat angles C4'-P-C4' energy: -158.621 flat angles P-C4'-P energy: -106.507 tors. eta vs tors. theta energy: -202.286 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2065.216144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.216144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.757959 (E_RNA) where: Base-Base interactions energy: -1416.611 where: short stacking energy: -566.893 Base-Backbone interact. energy: -0.062 local terms energy: -666.084799 where: bonds (distance) C4'-P energy: -143.791 bonds (distance) P-C4' energy: -138.533 flat angles C4'-P-C4' energy: -153.354 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -150.884 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1918.525743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.525743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.538035 (E_RNA) where: Base-Base interactions energy: -1284.891 where: short stacking energy: -489.378 Base-Backbone interact. energy: 2.230 local terms energy: -652.877716 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -155.200 flat angles C4'-P-C4' energy: -131.570 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -129.148 Dist. restrs. and SS energy: 17.012 (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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -3190.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3194.346774 (E_RNA) where: Base-Base interactions energy: -2213.709 where: short stacking energy: -876.614 Base-Backbone interact. energy: -0.828 local terms energy: -979.809435 where: bonds (distance) C4'-P energy: -183.217 bonds (distance) P-C4' energy: -176.451 flat angles C4'-P-C4' energy: -211.254 flat angles P-C4'-P energy: -134.799 tors. eta vs tors. theta energy: -274.088 Dist. restrs. and SS energy: 3.974 (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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -3095.315093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.807634 (E_RNA) where: Base-Base interactions energy: -2134.080 where: short stacking energy: -869.400 Base-Backbone interact. energy: -1.758 local terms energy: -961.969192 where: bonds (distance) C4'-P energy: -189.922 bonds (distance) P-C4' energy: -157.949 flat angles C4'-P-C4' energy: -208.144 flat angles P-C4'-P energy: -131.135 tors. eta vs tors. theta energy: -274.818 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2986.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.902322 (E_RNA) where: Base-Base interactions energy: -2044.257 where: short stacking energy: -859.693 Base-Backbone interact. energy: 0.966 local terms energy: -945.611256 where: bonds (distance) C4'-P energy: -179.170 bonds (distance) P-C4' energy: -165.615 flat angles C4'-P-C4' energy: -207.837 flat angles P-C4'-P energy: -114.958 tors. eta vs tors. theta energy: -278.032 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2770.616828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.616828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.924856 (E_RNA) where: Base-Base interactions energy: -1889.908 where: short stacking energy: -780.288 Base-Backbone interact. energy: 3.517 local terms energy: -889.533826 where: bonds (distance) C4'-P energy: -162.276 bonds (distance) P-C4' energy: -185.324 flat angles C4'-P-C4' energy: -184.629 flat angles P-C4'-P energy: -113.638 tors. eta vs tors. theta energy: -243.667 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2663.092043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.092043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.091460 (E_RNA) where: Base-Base interactions energy: -1813.775 where: short stacking energy: -755.342 Base-Backbone interact. energy: 1.203 local terms energy: -855.519527 where: bonds (distance) C4'-P energy: -157.371 bonds (distance) P-C4' energy: -157.320 flat angles C4'-P-C4' energy: -172.648 flat angles P-C4'-P energy: -124.365 tors. eta vs tors. theta energy: -243.815 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2551.702167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.702167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.712335 (E_RNA) where: Base-Base interactions energy: -1778.930 where: short stacking energy: -728.089 Base-Backbone interact. energy: -2.488 local terms energy: -783.294715 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -174.517 flat angles P-C4'-P energy: -117.774 tors. eta vs tors. theta energy: -212.389 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2429.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.266001 (E_RNA) where: Base-Base interactions energy: -1649.738 where: short stacking energy: -648.539 Base-Backbone interact. energy: 3.596 local terms energy: -792.124166 where: bonds (distance) C4'-P energy: -141.084 bonds (distance) P-C4' energy: -153.447 flat angles C4'-P-C4' energy: -187.023 flat angles P-C4'-P energy: -100.942 tors. eta vs tors. theta energy: -209.629 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2356.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.513148 (E_RNA) where: Base-Base interactions energy: -1609.304 where: short stacking energy: -677.898 Base-Backbone interact. energy: 0.799 local terms energy: -758.008190 where: bonds (distance) C4'-P energy: -134.064 bonds (distance) P-C4' energy: -160.653 flat angles C4'-P-C4' energy: -170.267 flat angles P-C4'-P energy: -95.492 tors. eta vs tors. theta energy: -197.532 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2082.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.716295 (E_RNA) where: Base-Base interactions energy: -1467.939 where: short stacking energy: -567.760 Base-Backbone interact. energy: 0.913 local terms energy: -634.690594 where: bonds (distance) C4'-P energy: -119.326 bonds (distance) P-C4' energy: -122.433 flat angles C4'-P-C4' energy: -172.052 flat angles P-C4'-P energy: -66.074 tors. eta vs tors. theta energy: -154.806 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1962.362875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.362875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.660782 (E_RNA) where: Base-Base interactions energy: -1308.490 where: short stacking energy: -509.667 Base-Backbone interact. energy: -4.679 local terms energy: -676.491660 where: bonds (distance) C4'-P energy: -137.196 bonds (distance) P-C4' energy: -148.097 flat angles C4'-P-C4' energy: -149.340 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -139.162 Dist. restrs. and SS energy: 27.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -3224.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3227.618471 (E_RNA) where: Base-Base interactions energy: -2217.585 where: short stacking energy: -917.617 Base-Backbone interact. energy: -0.623 local terms energy: -1009.410442 where: bonds (distance) C4'-P energy: -185.629 bonds (distance) P-C4' energy: -192.532 flat angles C4'-P-C4' energy: -204.416 flat angles P-C4'-P energy: -138.524 tors. eta vs tors. theta energy: -288.310 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -3108.875871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.875871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.633435 (E_RNA) where: Base-Base interactions energy: -2126.198 where: short stacking energy: -897.132 Base-Backbone interact. energy: 3.284 local terms energy: -990.719565 where: bonds (distance) C4'-P energy: -191.990 bonds (distance) P-C4' energy: -183.086 flat angles C4'-P-C4' energy: -202.762 flat angles P-C4'-P energy: -123.748 tors. eta vs tors. theta energy: -289.134 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2999.154038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.154038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.762593 (E_RNA) where: Base-Base interactions energy: -2086.309 where: short stacking energy: -877.694 Base-Backbone interact. energy: 3.393 local terms energy: -918.846188 where: bonds (distance) C4'-P energy: -144.588 bonds (distance) P-C4' energy: -157.490 flat angles C4'-P-C4' energy: -195.800 flat angles P-C4'-P energy: -134.388 tors. eta vs tors. theta energy: -286.579 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2747.225119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.225119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.334003 (E_RNA) where: Base-Base interactions energy: -1848.655 where: short stacking energy: -757.816 Base-Backbone interact. energy: 1.801 local terms energy: -909.480192 where: bonds (distance) C4'-P energy: -159.415 bonds (distance) P-C4' energy: -175.693 flat angles C4'-P-C4' energy: -200.098 flat angles P-C4'-P energy: -122.138 tors. eta vs tors. theta energy: -252.137 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2717.576692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.576692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.509280 (E_RNA) where: Base-Base interactions energy: -1857.976 where: short stacking energy: -740.850 Base-Backbone interact. energy: -3.951 local terms energy: -861.582524 where: bonds (distance) C4'-P energy: -154.018 bonds (distance) P-C4' energy: -160.527 flat angles C4'-P-C4' energy: -195.952 flat angles P-C4'-P energy: -121.980 tors. eta vs tors. theta energy: -229.105 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2631.813013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.813013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.006456 (E_RNA) where: Base-Base interactions energy: -1807.081 where: short stacking energy: -740.696 Base-Backbone interact. energy: -3.393 local terms energy: -826.532788 where: bonds (distance) C4'-P energy: -159.543 bonds (distance) P-C4' energy: -166.047 flat angles C4'-P-C4' energy: -192.595 flat angles P-C4'-P energy: -103.882 tors. eta vs tors. theta energy: -204.465 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2399.331306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.331306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.147593 (E_RNA) where: Base-Base interactions energy: -1656.325 where: short stacking energy: -645.943 Base-Backbone interact. energy: 0.309 local terms energy: -757.131852 where: bonds (distance) C4'-P energy: -140.700 bonds (distance) P-C4' energy: -134.977 flat angles C4'-P-C4' energy: -182.994 flat angles P-C4'-P energy: -98.281 tors. eta vs tors. theta energy: -200.180 Dist. restrs. and SS energy: 13.816 (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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2319.467429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.467429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.790865 (E_RNA) where: Base-Base interactions energy: -1537.825 where: short stacking energy: -629.397 Base-Backbone interact. energy: -1.356 local terms energy: -798.610156 where: bonds (distance) C4'-P energy: -147.605 bonds (distance) P-C4' energy: -143.706 flat angles C4'-P-C4' energy: -174.835 flat angles P-C4'-P energy: -138.077 tors. eta vs tors. theta energy: -194.387 Dist. restrs. and SS energy: 18.323 (S_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: 145 Temperature: 1.300000 Total energy: -2153.629835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.629835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.830894 (E_RNA) where: Base-Base interactions energy: -1457.568 where: short stacking energy: -611.637 Base-Backbone interact. energy: 5.061 local terms energy: -721.323839 where: bonds (distance) C4'-P energy: -139.174 bonds (distance) P-C4' energy: -137.344 flat angles C4'-P-C4' energy: -172.589 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -183.304 Dist. restrs. and SS energy: 20.201 (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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -2010.698576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.698576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.896348 (E_RNA) where: Base-Base interactions energy: -1355.447 where: short stacking energy: -549.300 Base-Backbone interact. energy: 0.351 local terms energy: -674.800153 where: bonds (distance) C4'-P energy: -149.749 bonds (distance) P-C4' energy: -132.680 flat angles C4'-P-C4' energy: -155.487 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -156.382 Dist. restrs. and SS energy: 19.198 (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: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -3191.750685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.750685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.156326 (E_RNA) where: Base-Base interactions energy: -2188.999 where: short stacking energy: -894.458 Base-Backbone interact. energy: 0.515 local terms energy: -1007.672525 where: bonds (distance) C4'-P energy: -184.571 bonds (distance) P-C4' energy: -187.720 flat angles C4'-P-C4' energy: -206.357 flat angles P-C4'-P energy: -141.987 tors. eta vs tors. theta energy: -287.037 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -3099.863384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.863384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.059535 (E_RNA) where: Base-Base interactions energy: -2127.103 where: short stacking energy: -882.494 Base-Backbone interact. energy: -1.153 local terms energy: -976.803044 where: bonds (distance) C4'-P energy: -164.421 bonds (distance) P-C4' energy: -171.302 flat angles C4'-P-C4' energy: -197.048 flat angles P-C4'-P energy: -154.811 tors. eta vs tors. theta energy: -289.222 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -3041.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.130323 (E_RNA) where: Base-Base interactions energy: -2086.973 where: short stacking energy: -882.355 Base-Backbone interact. energy: -3.411 local terms energy: -952.746740 where: bonds (distance) C4'-P energy: -174.688 bonds (distance) P-C4' energy: -162.545 flat angles C4'-P-C4' energy: -198.717 flat angles P-C4'-P energy: -125.392 tors. eta vs tors. theta energy: -291.405 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2758.804706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.804706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.476325 (E_RNA) where: Base-Base interactions energy: -1857.913 where: short stacking energy: -776.046 Base-Backbone interact. energy: -1.889 local terms energy: -908.674114 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -179.513 flat angles C4'-P-C4' energy: -189.383 flat angles P-C4'-P energy: -138.645 tors. eta vs tors. theta energy: -249.216 Dist. restrs. and SS energy: 9.672 (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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2689.495779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.495779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.994990 (E_RNA) where: Base-Base interactions energy: -1819.423 where: short stacking energy: -782.387 Base-Backbone interact. energy: -0.608 local terms energy: -873.964445 where: bonds (distance) C4'-P energy: -180.612 bonds (distance) P-C4' energy: -146.417 flat angles C4'-P-C4' energy: -190.923 flat angles P-C4'-P energy: -113.499 tors. eta vs tors. theta energy: -242.513 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2602.321306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.321306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.115064 (E_RNA) where: Base-Base interactions energy: -1774.027 where: short stacking energy: -729.916 Base-Backbone interact. energy: -4.703 local terms energy: -828.385679 where: bonds (distance) C4'-P energy: -151.641 bonds (distance) P-C4' energy: -173.719 flat angles C4'-P-C4' energy: -178.111 flat angles P-C4'-P energy: -99.995 tors. eta vs tors. theta energy: -224.920 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2417.826963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.826963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.548146 (E_RNA) where: Base-Base interactions energy: -1648.379 where: short stacking energy: -640.707 Base-Backbone interact. energy: -2.502 local terms energy: -777.667496 where: bonds (distance) C4'-P energy: -148.796 bonds (distance) P-C4' energy: -149.985 flat angles C4'-P-C4' energy: -174.567 flat angles P-C4'-P energy: -119.021 tors. eta vs tors. theta energy: -185.298 Dist. restrs. and SS energy: 10.721 (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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2262.430607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.430607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.324448 (E_RNA) where: Base-Base interactions energy: -1520.665 where: short stacking energy: -627.824 Base-Backbone interact. energy: -1.815 local terms energy: -750.844763 where: bonds (distance) C4'-P energy: -129.069 bonds (distance) P-C4' energy: -163.522 flat angles C4'-P-C4' energy: -171.274 flat angles P-C4'-P energy: -96.908 tors. eta vs tors. theta energy: -190.071 Dist. restrs. and SS energy: 10.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2165.665104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.665104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.280879 (E_RNA) where: Base-Base interactions energy: -1465.253 where: short stacking energy: -576.023 Base-Backbone interact. energy: -0.952 local terms energy: -712.075574 where: bonds (distance) C4'-P energy: -156.649 bonds (distance) P-C4' energy: -157.569 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -97.316 tors. eta vs tors. theta energy: -164.040 Dist. restrs. and SS energy: 12.616 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1906.419465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.419465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.189375 (E_RNA) where: Base-Base interactions energy: -1350.450 where: short stacking energy: -529.880 Base-Backbone interact. energy: 3.513 local terms energy: -585.251539 where: bonds (distance) C4'-P energy: -127.783 bonds (distance) P-C4' energy: -126.734 flat angles C4'-P-C4' energy: -148.509 flat angles P-C4'-P energy: -58.081 tors. eta vs tors. theta energy: -124.145 Dist. restrs. and SS energy: 25.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -3222.878916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.855246 (E_RNA) where: Base-Base interactions energy: -2218.466 where: short stacking energy: -902.709 Base-Backbone interact. energy: -0.818 local terms energy: -1007.571192 where: bonds (distance) C4'-P energy: -180.147 bonds (distance) P-C4' energy: -187.173 flat angles C4'-P-C4' energy: -211.786 flat angles P-C4'-P energy: -140.952 tors. eta vs tors. theta energy: -287.513 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -3093.961681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.961681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.414140 (E_RNA) where: Base-Base interactions energy: -2117.155 where: short stacking energy: -907.988 Base-Backbone interact. energy: -3.960 local terms energy: -975.299041 where: bonds (distance) C4'-P energy: -163.933 bonds (distance) P-C4' energy: -175.937 flat angles C4'-P-C4' energy: -218.316 flat angles P-C4'-P energy: -124.920 tors. eta vs tors. theta energy: -292.194 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -3002.626256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.626256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.971252 (E_RNA) where: Base-Base interactions energy: -2056.359 where: short stacking energy: -878.541 Base-Backbone interact. energy: -0.589 local terms energy: -949.022882 where: bonds (distance) C4'-P energy: -162.399 bonds (distance) P-C4' energy: -155.711 flat angles C4'-P-C4' energy: -205.579 flat angles P-C4'-P energy: -138.212 tors. eta vs tors. theta energy: -287.122 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2784.502270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.502270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.832102 (E_RNA) where: Base-Base interactions energy: -1928.842 where: short stacking energy: -798.875 Base-Backbone interact. energy: 2.055 local terms energy: -865.045710 where: bonds (distance) C4'-P energy: -156.754 bonds (distance) P-C4' energy: -162.546 flat angles C4'-P-C4' energy: -187.936 flat angles P-C4'-P energy: -115.112 tors. eta vs tors. theta energy: -242.699 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2677.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.090381 (E_RNA) where: Base-Base interactions energy: -1859.653 where: short stacking energy: -726.678 Base-Backbone interact. energy: -2.270 local terms energy: -820.167249 where: bonds (distance) C4'-P energy: -147.208 bonds (distance) P-C4' energy: -134.737 flat angles C4'-P-C4' energy: -184.965 flat angles P-C4'-P energy: -117.828 tors. eta vs tors. theta energy: -235.429 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2597.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.336688 (E_RNA) where: Base-Base interactions energy: -1781.747 where: short stacking energy: -746.178 Base-Backbone interact. energy: -0.296 local terms energy: -819.293582 where: bonds (distance) C4'-P energy: -141.824 bonds (distance) P-C4' energy: -160.128 flat angles C4'-P-C4' energy: -170.573 flat angles P-C4'-P energy: -117.705 tors. eta vs tors. theta energy: -229.064 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2421.176234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.176234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.090707 (E_RNA) where: Base-Base interactions energy: -1666.533 where: short stacking energy: -667.187 Base-Backbone interact. energy: -1.595 local terms energy: -764.963157 where: bonds (distance) C4'-P energy: -149.337 bonds (distance) P-C4' energy: -138.291 flat angles C4'-P-C4' energy: -176.213 flat angles P-C4'-P energy: -105.112 tors. eta vs tors. theta energy: -196.010 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2332.886765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.886765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.778665 (E_RNA) where: Base-Base interactions energy: -1574.076 where: short stacking energy: -654.942 Base-Backbone interact. energy: 2.014 local terms energy: -768.716950 where: bonds (distance) C4'-P energy: -147.175 bonds (distance) P-C4' energy: -159.280 flat angles C4'-P-C4' energy: -168.658 flat angles P-C4'-P energy: -105.801 tors. eta vs tors. theta energy: -187.803 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2064.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.721660 (E_RNA) where: Base-Base interactions energy: -1399.855 where: short stacking energy: -526.595 Base-Backbone interact. energy: -1.345 local terms energy: -681.521382 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -162.907 flat angles C4'-P-C4' energy: -151.690 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: -158.843 Dist. restrs. and SS energy: 18.394 (S_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: 147 Temperature: 1.350000 Total energy: -1899.441443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.441443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.726113 (E_RNA) where: Base-Base interactions energy: -1331.424 where: short stacking energy: -523.891 Base-Backbone interact. energy: 3.504 local terms energy: -593.805750 where: bonds (distance) C4'-P energy: -133.362 bonds (distance) P-C4' energy: -109.512 flat angles C4'-P-C4' energy: -125.898 flat angles P-C4'-P energy: -82.208 tors. eta vs tors. theta energy: -142.826 Dist. restrs. and SS energy: 22.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -3224.163908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.163908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3227.804010 (E_RNA) where: Base-Base interactions energy: -2241.226 where: short stacking energy: -897.384 Base-Backbone interact. energy: 0.363 local terms energy: -986.940692 where: bonds (distance) C4'-P energy: -187.712 bonds (distance) P-C4' energy: -173.793 flat angles C4'-P-C4' energy: -196.547 flat angles P-C4'-P energy: -140.482 tors. eta vs tors. theta energy: -288.407 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -3122.957984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.957984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.943206 (E_RNA) where: Base-Base interactions energy: -2135.048 where: short stacking energy: -897.103 Base-Backbone interact. energy: -2.493 local terms energy: -989.401490 where: bonds (distance) C4'-P energy: -174.318 bonds (distance) P-C4' energy: -172.858 flat angles C4'-P-C4' energy: -206.523 flat angles P-C4'-P energy: -149.784 tors. eta vs tors. theta energy: -285.919 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -3044.514746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.514746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.856611 (E_RNA) where: Base-Base interactions energy: -2074.358 where: short stacking energy: -860.006 Base-Backbone interact. energy: -2.798 local terms energy: -971.700955 where: bonds (distance) C4'-P energy: -168.907 bonds (distance) P-C4' energy: -193.829 flat angles C4'-P-C4' energy: -193.237 flat angles P-C4'-P energy: -128.319 tors. eta vs tors. theta energy: -287.409 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2759.542109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.542109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.273558 (E_RNA) where: Base-Base interactions energy: -1890.971 where: short stacking energy: -785.252 Base-Backbone interact. energy: -2.972 local terms energy: -877.330489 where: bonds (distance) C4'-P energy: -161.514 bonds (distance) P-C4' energy: -165.037 flat angles C4'-P-C4' energy: -186.123 flat angles P-C4'-P energy: -115.472 tors. eta vs tors. theta energy: -249.185 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2663.091032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.091032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.667523 (E_RNA) where: Base-Base interactions energy: -1784.282 where: short stacking energy: -758.148 Base-Backbone interact. energy: -4.866 local terms energy: -879.518757 where: bonds (distance) C4'-P energy: -150.874 bonds (distance) P-C4' energy: -169.459 flat angles C4'-P-C4' energy: -182.814 flat angles P-C4'-P energy: -129.598 tors. eta vs tors. theta energy: -246.774 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2531.141742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.400190 (E_RNA) where: Base-Base interactions energy: -1749.459 where: short stacking energy: -734.850 Base-Backbone interact. energy: 1.372 local terms energy: -795.313379 where: bonds (distance) C4'-P energy: -148.058 bonds (distance) P-C4' energy: -146.505 flat angles C4'-P-C4' energy: -176.226 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -227.928 Dist. restrs. and SS energy: 12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2411.763063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.763063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.358355 (E_RNA) where: Base-Base interactions energy: -1658.716 where: short stacking energy: -722.279 Base-Backbone interact. energy: -1.455 local terms energy: -772.187176 where: bonds (distance) C4'-P energy: -141.399 bonds (distance) P-C4' energy: -137.770 flat angles C4'-P-C4' energy: -188.260 flat angles P-C4'-P energy: -103.632 tors. eta vs tors. theta energy: -201.126 Dist. restrs. and SS energy: 20.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2304.979365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.979365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.111682 (E_RNA) where: Base-Base interactions energy: -1533.147 where: short stacking energy: -627.043 Base-Backbone interact. energy: -3.563 local terms energy: -774.401836 where: bonds (distance) C4'-P energy: -167.395 bonds (distance) P-C4' energy: -138.174 flat angles C4'-P-C4' energy: -176.833 flat angles P-C4'-P energy: -100.342 tors. eta vs tors. theta energy: -191.658 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2058.907877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.907877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.894409 (E_RNA) where: Base-Base interactions energy: -1429.549 where: short stacking energy: -557.368 Base-Backbone interact. energy: 0.809 local terms energy: -646.153912 where: bonds (distance) C4'-P energy: -127.507 bonds (distance) P-C4' energy: -127.916 flat angles C4'-P-C4' energy: -155.169 flat angles P-C4'-P energy: -86.435 tors. eta vs tors. theta energy: -149.127 Dist. restrs. and SS energy: 15.987 (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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1838.521449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.521449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.142589 (E_RNA) where: Base-Base interactions energy: -1218.072 where: short stacking energy: -477.810 Base-Backbone interact. energy: 5.434 local terms energy: -658.504938 where: bonds (distance) C4'-P energy: -155.079 bonds (distance) P-C4' energy: -147.213 flat angles C4'-P-C4' energy: -148.838 flat angles P-C4'-P energy: -99.752 tors. eta vs tors. theta energy: -107.623 Dist. restrs. and SS energy: 32.621 (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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -3235.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3239.544097 (E_RNA) where: Base-Base interactions energy: -2215.318 where: short stacking energy: -917.738 Base-Backbone interact. energy: -1.663 local terms energy: -1022.562710 where: bonds (distance) C4'-P energy: -202.283 bonds (distance) P-C4' energy: -182.375 flat angles C4'-P-C4' energy: -209.713 flat angles P-C4'-P energy: -140.680 tors. eta vs tors. theta energy: -287.511 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -3076.547699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.547699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.930987 (E_RNA) where: Base-Base interactions energy: -2089.001 where: short stacking energy: -880.719 Base-Backbone interact. energy: 4.542 local terms energy: -996.471924 where: bonds (distance) C4'-P energy: -185.718 bonds (distance) P-C4' energy: -187.500 flat angles C4'-P-C4' energy: -205.104 flat angles P-C4'-P energy: -138.778 tors. eta vs tors. theta energy: -279.371 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -3043.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.273664 (E_RNA) where: Base-Base interactions energy: -2079.543 where: short stacking energy: -846.064 Base-Backbone interact. energy: -2.877 local terms energy: -964.852958 where: bonds (distance) C4'-P energy: -176.468 bonds (distance) P-C4' energy: -175.765 flat angles C4'-P-C4' energy: -197.364 flat angles P-C4'-P energy: -148.860 tors. eta vs tors. theta energy: -266.395 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2771.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.707659 (E_RNA) where: Base-Base interactions energy: -1891.247 where: short stacking energy: -755.046 Base-Backbone interact. energy: -3.145 local terms energy: -883.316234 where: bonds (distance) C4'-P energy: -170.073 bonds (distance) P-C4' energy: -164.136 flat angles C4'-P-C4' energy: -175.780 flat angles P-C4'-P energy: -126.082 tors. eta vs tors. theta energy: -247.245 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2709.479707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.479707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.647242 (E_RNA) where: Base-Base interactions energy: -1855.378 where: short stacking energy: -759.296 Base-Backbone interact. energy: -1.676 local terms energy: -857.593591 where: bonds (distance) C4'-P energy: -155.142 bonds (distance) P-C4' energy: -159.541 flat angles C4'-P-C4' energy: -203.532 flat angles P-C4'-P energy: -102.845 tors. eta vs tors. theta energy: -236.534 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2541.727338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.727338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.475830 (E_RNA) where: Base-Base interactions energy: -1729.330 where: short stacking energy: -682.941 Base-Backbone interact. energy: 1.716 local terms energy: -817.861512 where: bonds (distance) C4'-P energy: -158.332 bonds (distance) P-C4' energy: -154.688 flat angles C4'-P-C4' energy: -165.944 flat angles P-C4'-P energy: -123.560 tors. eta vs tors. theta energy: -215.337 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2466.798383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.798383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.811154 (E_RNA) where: Base-Base interactions energy: -1638.150 where: short stacking energy: -682.991 Base-Backbone interact. energy: -4.668 local terms energy: -835.992574 where: bonds (distance) C4'-P energy: -157.203 bonds (distance) P-C4' energy: -171.554 flat angles C4'-P-C4' energy: -188.653 flat angles P-C4'-P energy: -105.724 tors. eta vs tors. theta energy: -212.858 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2377.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.343764 (E_RNA) where: Base-Base interactions energy: -1627.375 where: short stacking energy: -669.063 Base-Backbone interact. energy: 1.439 local terms energy: -757.407741 where: bonds (distance) C4'-P energy: -141.069 bonds (distance) P-C4' energy: -158.127 flat angles C4'-P-C4' energy: -168.802 flat angles P-C4'-P energy: -89.986 tors. eta vs tors. theta energy: -199.424 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2057.101862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.101862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.271931 (E_RNA) where: Base-Base interactions energy: -1415.213 where: short stacking energy: -560.501 Base-Backbone interact. energy: 6.854 local terms energy: -665.912712 where: bonds (distance) C4'-P energy: -122.144 bonds (distance) P-C4' energy: -150.956 flat angles C4'-P-C4' energy: -132.768 flat angles P-C4'-P energy: -95.062 tors. eta vs tors. theta energy: -164.983 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1857.460689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.460689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.484033 (E_RNA) where: Base-Base interactions energy: -1273.966 where: short stacking energy: -498.353 Base-Backbone interact. energy: -3.682 local terms energy: -605.835386 where: bonds (distance) C4'-P energy: -149.083 bonds (distance) P-C4' energy: -129.702 flat angles C4'-P-C4' energy: -158.181 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: 26.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -3212.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3215.902115 (E_RNA) where: Base-Base interactions energy: -2237.274 where: short stacking energy: -891.447 Base-Backbone interact. energy: -1.364 local terms energy: -977.264829 where: bonds (distance) C4'-P energy: -189.520 bonds (distance) P-C4' energy: -180.874 flat angles C4'-P-C4' energy: -192.913 flat angles P-C4'-P energy: -129.647 tors. eta vs tors. theta energy: -284.311 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -3086.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.830249 (E_RNA) where: Base-Base interactions energy: -2097.392 where: short stacking energy: -901.722 Base-Backbone interact. energy: 5.339 local terms energy: -995.776807 where: bonds (distance) C4'-P energy: -181.806 bonds (distance) P-C4' energy: -173.528 flat angles C4'-P-C4' energy: -212.471 flat angles P-C4'-P energy: -146.214 tors. eta vs tors. theta energy: -281.758 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2874.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.538512 (E_RNA) where: Base-Base interactions energy: -1957.515 where: short stacking energy: -812.792 Base-Backbone interact. energy: -0.053 local terms energy: -923.969948 where: bonds (distance) C4'-P energy: -152.156 bonds (distance) P-C4' energy: -178.842 flat angles C4'-P-C4' energy: -204.100 flat angles P-C4'-P energy: -134.063 tors. eta vs tors. theta energy: -254.809 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2927.638309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.638309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.674717 (E_RNA) where: Base-Base interactions energy: -2028.813 where: short stacking energy: -822.854 Base-Backbone interact. energy: 0.507 local terms energy: -902.368985 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -164.119 flat angles C4'-P-C4' energy: -196.464 flat angles P-C4'-P energy: -125.195 tors. eta vs tors. theta energy: -271.771 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2741.118305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.118305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.208967 (E_RNA) where: Base-Base interactions energy: -1850.987 where: short stacking energy: -779.425 Base-Backbone interact. energy: -0.700 local terms energy: -894.522848 where: bonds (distance) C4'-P energy: -163.576 bonds (distance) P-C4' energy: -170.870 flat angles C4'-P-C4' energy: -195.482 flat angles P-C4'-P energy: -122.289 tors. eta vs tors. theta energy: -242.306 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2543.637103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.637103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.286405 (E_RNA) where: Base-Base interactions energy: -1728.491 where: short stacking energy: -742.992 Base-Backbone interact. energy: -1.476 local terms energy: -818.319345 where: bonds (distance) C4'-P energy: -156.370 bonds (distance) P-C4' energy: -151.449 flat angles C4'-P-C4' energy: -178.858 flat angles P-C4'-P energy: -104.805 tors. eta vs tors. theta energy: -226.837 Dist. restrs. and SS energy: 4.649 (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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2428.002348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.002348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.210447 (E_RNA) where: Base-Base interactions energy: -1682.112 where: short stacking energy: -664.491 Base-Backbone interact. energy: -3.224 local terms energy: -745.874401 where: bonds (distance) C4'-P energy: -150.926 bonds (distance) P-C4' energy: -128.115 flat angles C4'-P-C4' energy: -153.551 flat angles P-C4'-P energy: -112.714 tors. eta vs tors. theta energy: -200.569 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2331.965407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.965407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.025621 (E_RNA) where: Base-Base interactions energy: -1599.831 where: short stacking energy: -678.823 Base-Backbone interact. energy: 3.156 local terms energy: -758.350278 where: bonds (distance) C4'-P energy: -132.591 bonds (distance) P-C4' energy: -143.827 flat angles C4'-P-C4' energy: -175.986 flat angles P-C4'-P energy: -98.263 tors. eta vs tors. theta energy: -207.684 Dist. restrs. and SS energy: 23.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2102.589754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.589754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.766575 (E_RNA) where: Base-Base interactions energy: -1412.813 where: short stacking energy: -561.380 Base-Backbone interact. energy: -1.357 local terms energy: -707.596084 where: bonds (distance) C4'-P energy: -122.497 bonds (distance) P-C4' energy: -148.662 flat angles C4'-P-C4' energy: -165.500 flat angles P-C4'-P energy: -115.364 tors. eta vs tors. theta energy: -155.573 Dist. restrs. and SS energy: 19.177 (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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1892.166453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.166453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.056457 (E_RNA) where: Base-Base interactions energy: -1278.077 where: short stacking energy: -506.006 Base-Backbone interact. energy: 0.594 local terms energy: -642.572830 where: bonds (distance) C4'-P energy: -131.706 bonds (distance) P-C4' energy: -131.752 flat angles C4'-P-C4' energy: -156.855 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -139.427 Dist. restrs. and SS energy: 27.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -3213.335419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.335419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3215.422631 (E_RNA) where: Base-Base interactions energy: -2225.090 where: short stacking energy: -891.728 Base-Backbone interact. energy: 0.193 local terms energy: -990.525225 where: bonds (distance) C4'-P energy: -183.207 bonds (distance) P-C4' energy: -188.435 flat angles C4'-P-C4' energy: -197.302 flat angles P-C4'-P energy: -137.418 tors. eta vs tors. theta energy: -284.162 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -3092.368254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.368254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.315544 (E_RNA) where: Base-Base interactions energy: -2107.626 where: short stacking energy: -907.579 Base-Backbone interact. energy: -1.198 local terms energy: -987.491506 where: bonds (distance) C4'-P energy: -172.234 bonds (distance) P-C4' energy: -183.814 flat angles C4'-P-C4' energy: -206.170 flat angles P-C4'-P energy: -134.792 tors. eta vs tors. theta energy: -290.482 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2882.263738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.263738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.958657 (E_RNA) where: Base-Base interactions energy: -1961.706 where: short stacking energy: -833.075 Base-Backbone interact. energy: -1.568 local terms energy: -923.684455 where: bonds (distance) C4'-P energy: -165.374 bonds (distance) P-C4' energy: -176.840 flat angles C4'-P-C4' energy: -187.634 flat angles P-C4'-P energy: -137.438 tors. eta vs tors. theta energy: -256.399 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2852.735824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.735824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.555955 (E_RNA) where: Base-Base interactions energy: -1960.807 where: short stacking energy: -817.179 Base-Backbone interact. energy: -0.230 local terms energy: -895.518699 where: bonds (distance) C4'-P energy: -164.651 bonds (distance) P-C4' energy: -164.044 flat angles C4'-P-C4' energy: -195.471 flat angles P-C4'-P energy: -124.658 tors. eta vs tors. theta energy: -246.694 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2721.906432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.906432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.873513 (E_RNA) where: Base-Base interactions energy: -1846.194 where: short stacking energy: -755.327 Base-Backbone interact. energy: 0.440 local terms energy: -880.119334 where: bonds (distance) C4'-P energy: -166.411 bonds (distance) P-C4' energy: -170.103 flat angles C4'-P-C4' energy: -179.541 flat angles P-C4'-P energy: -127.229 tors. eta vs tors. theta energy: -236.834 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2576.442947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.442947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.348486 (E_RNA) where: Base-Base interactions energy: -1741.922 where: short stacking energy: -725.897 Base-Backbone interact. energy: -0.897 local terms energy: -839.529279 where: bonds (distance) C4'-P energy: -146.511 bonds (distance) P-C4' energy: -163.163 flat angles C4'-P-C4' energy: -189.403 flat angles P-C4'-P energy: -118.808 tors. eta vs tors. theta energy: -221.646 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2417.116134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.116134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.544989 (E_RNA) where: Base-Base interactions energy: -1629.526 where: short stacking energy: -694.426 Base-Backbone interact. energy: -1.322 local terms energy: -792.697305 where: bonds (distance) C4'-P energy: -154.118 bonds (distance) P-C4' energy: -164.337 flat angles C4'-P-C4' energy: -161.997 flat angles P-C4'-P energy: -107.095 tors. eta vs tors. theta energy: -205.151 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2273.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.520624 (E_RNA) where: Base-Base interactions energy: -1563.421 where: short stacking energy: -642.005 Base-Backbone interact. energy: 2.042 local terms energy: -736.142025 where: bonds (distance) C4'-P energy: -147.923 bonds (distance) P-C4' energy: -138.113 flat angles C4'-P-C4' energy: -168.173 flat angles P-C4'-P energy: -91.561 tors. eta vs tors. theta energy: -190.373 Dist. restrs. and SS energy: 23.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2111.089150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.089150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.596580 (E_RNA) where: Base-Base interactions energy: -1428.255 where: short stacking energy: -573.123 Base-Backbone interact. energy: 9.202 local terms energy: -714.543730 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -156.480 flat angles C4'-P-C4' energy: -170.941 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -159.345 Dist. restrs. and SS energy: 22.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1902.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.467531 (E_RNA) where: Base-Base interactions energy: -1258.988 where: short stacking energy: -520.739 Base-Backbone interact. energy: -2.663 local terms energy: -672.816656 where: bonds (distance) C4'-P energy: -133.282 bonds (distance) P-C4' energy: -163.438 flat angles C4'-P-C4' energy: -150.630 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -142.954 Dist. restrs. and SS energy: 31.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -3200.951410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.951410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.498593 (E_RNA) where: Base-Base interactions energy: -2210.883 where: short stacking energy: -906.263 Base-Backbone interact. energy: -1.407 local terms energy: -992.208786 where: bonds (distance) C4'-P energy: -189.458 bonds (distance) P-C4' energy: -190.329 flat angles C4'-P-C4' energy: -207.693 flat angles P-C4'-P energy: -128.895 tors. eta vs tors. theta energy: -275.834 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -3076.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.671259 (E_RNA) where: Base-Base interactions energy: -2126.310 where: short stacking energy: -895.528 Base-Backbone interact. energy: 0.394 local terms energy: -954.755009 where: bonds (distance) C4'-P energy: -188.067 bonds (distance) P-C4' energy: -167.327 flat angles C4'-P-C4' energy: -209.684 flat angles P-C4'-P energy: -127.203 tors. eta vs tors. theta energy: -262.474 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2923.520564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.520564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.375898 (E_RNA) where: Base-Base interactions energy: -1994.774 where: short stacking energy: -821.463 Base-Backbone interact. energy: -2.539 local terms energy: -931.063715 where: bonds (distance) C4'-P energy: -158.344 bonds (distance) P-C4' energy: -163.962 flat angles C4'-P-C4' energy: -202.314 flat angles P-C4'-P energy: -137.420 tors. eta vs tors. theta energy: -269.024 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2870.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.160389 (E_RNA) where: Base-Base interactions energy: -1972.520 where: short stacking energy: -804.831 Base-Backbone interact. energy: 2.531 local terms energy: -903.171758 where: bonds (distance) C4'-P energy: -167.505 bonds (distance) P-C4' energy: -163.377 flat angles C4'-P-C4' energy: -209.165 flat angles P-C4'-P energy: -117.431 tors. eta vs tors. theta energy: -245.693 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2723.820436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.820436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.056825 (E_RNA) where: Base-Base interactions energy: -1854.057 where: short stacking energy: -759.077 Base-Backbone interact. energy: 2.723 local terms energy: -877.722915 where: bonds (distance) C4'-P energy: -162.959 bonds (distance) P-C4' energy: -171.424 flat angles C4'-P-C4' energy: -179.021 flat angles P-C4'-P energy: -127.171 tors. eta vs tors. theta energy: -237.148 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2535.491949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.491949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.482304 (E_RNA) where: Base-Base interactions energy: -1735.336 where: short stacking energy: -713.558 Base-Backbone interact. energy: 7.430 local terms energy: -811.577003 where: bonds (distance) C4'-P energy: -168.885 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -178.212 flat angles P-C4'-P energy: -100.470 tors. eta vs tors. theta energy: -226.001 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2449.528722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.528722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.734545 (E_RNA) where: Base-Base interactions energy: -1681.856 where: short stacking energy: -695.285 Base-Backbone interact. energy: 1.763 local terms energy: -774.641334 where: bonds (distance) C4'-P energy: -147.284 bonds (distance) P-C4' energy: -156.335 flat angles C4'-P-C4' energy: -166.042 flat angles P-C4'-P energy: -93.889 tors. eta vs tors. theta energy: -211.092 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2308.605887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.605887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.927898 (E_RNA) where: Base-Base interactions energy: -1579.062 where: short stacking energy: -620.879 Base-Backbone interact. energy: -5.902 local terms energy: -740.963319 where: bonds (distance) C4'-P energy: -120.068 bonds (distance) P-C4' energy: -164.032 flat angles C4'-P-C4' energy: -169.467 flat angles P-C4'-P energy: -92.965 tors. eta vs tors. theta energy: -194.431 Dist. restrs. and SS energy: 17.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2149.358775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.358775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.664116 (E_RNA) where: Base-Base interactions energy: -1507.340 where: short stacking energy: -579.837 Base-Backbone interact. energy: -1.681 local terms energy: -665.643785 where: bonds (distance) C4'-P energy: -118.261 bonds (distance) P-C4' energy: -137.060 flat angles C4'-P-C4' energy: -154.627 flat angles P-C4'-P energy: -85.216 tors. eta vs tors. theta energy: -170.480 Dist. restrs. and SS energy: 25.305 (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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1787.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.539142 (E_RNA) where: Base-Base interactions energy: -1196.403 where: short stacking energy: -450.580 Base-Backbone interact. energy: 0.914 local terms energy: -627.050255 where: bonds (distance) C4'-P energy: -140.240 bonds (distance) P-C4' energy: -142.768 flat angles C4'-P-C4' energy: -157.673 flat angles P-C4'-P energy: -84.273 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 34.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -3213.828452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.828452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3218.393415 (E_RNA) where: Base-Base interactions energy: -2246.339 where: short stacking energy: -887.160 Base-Backbone interact. energy: -2.300 local terms energy: -969.754641 where: bonds (distance) C4'-P energy: -170.895 bonds (distance) P-C4' energy: -179.036 flat angles C4'-P-C4' energy: -206.265 flat angles P-C4'-P energy: -135.156 tors. eta vs tors. theta energy: -278.402 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -3044.877220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.877220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.461024 (E_RNA) where: Base-Base interactions energy: -2086.859 where: short stacking energy: -864.426 Base-Backbone interact. energy: -4.436 local terms energy: -957.165667 where: bonds (distance) C4'-P energy: -151.409 bonds (distance) P-C4' energy: -179.281 flat angles C4'-P-C4' energy: -204.075 flat angles P-C4'-P energy: -148.421 tors. eta vs tors. theta energy: -273.980 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2924.646074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.646074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.962273 (E_RNA) where: Base-Base interactions energy: -1995.016 where: short stacking energy: -823.061 Base-Backbone interact. energy: -3.256 local terms energy: -934.690332 where: bonds (distance) C4'-P energy: -177.978 bonds (distance) P-C4' energy: -180.189 flat angles C4'-P-C4' energy: -195.322 flat angles P-C4'-P energy: -121.316 tors. eta vs tors. theta energy: -259.885 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2899.448306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.448306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.462169 (E_RNA) where: Base-Base interactions energy: -1973.013 where: short stacking energy: -846.460 Base-Backbone interact. energy: -3.618 local terms energy: -926.830909 where: bonds (distance) C4'-P energy: -172.661 bonds (distance) P-C4' energy: -155.731 flat angles C4'-P-C4' energy: -192.941 flat angles P-C4'-P energy: -138.029 tors. eta vs tors. theta energy: -267.468 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2788.375317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.375317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.635123 (E_RNA) where: Base-Base interactions energy: -1882.302 where: short stacking energy: -789.071 Base-Backbone interact. energy: 0.141 local terms energy: -913.474365 where: bonds (distance) C4'-P energy: -179.710 bonds (distance) P-C4' energy: -162.233 flat angles C4'-P-C4' energy: -191.136 flat angles P-C4'-P energy: -129.530 tors. eta vs tors. theta energy: -250.865 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2535.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.036779 (E_RNA) where: Base-Base interactions energy: -1711.441 where: short stacking energy: -701.712 Base-Backbone interact. energy: 1.642 local terms energy: -831.237153 where: bonds (distance) C4'-P energy: -168.549 bonds (distance) P-C4' energy: -162.794 flat angles C4'-P-C4' energy: -162.965 flat angles P-C4'-P energy: -117.327 tors. eta vs tors. theta energy: -219.602 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2476.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.363180 (E_RNA) where: Base-Base interactions energy: -1700.686 where: short stacking energy: -707.376 Base-Backbone interact. energy: -4.106 local terms energy: -781.571452 where: bonds (distance) C4'-P energy: -141.587 bonds (distance) P-C4' energy: -153.444 flat angles C4'-P-C4' energy: -156.553 flat angles P-C4'-P energy: -121.198 tors. eta vs tors. theta energy: -208.789 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2250.895726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.895726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.107762 (E_RNA) where: Base-Base interactions energy: -1570.634 where: short stacking energy: -629.037 Base-Backbone interact. energy: -1.264 local terms energy: -702.209825 where: bonds (distance) C4'-P energy: -113.367 bonds (distance) P-C4' energy: -137.465 flat angles C4'-P-C4' energy: -151.999 flat angles P-C4'-P energy: -107.094 tors. eta vs tors. theta energy: -192.286 Dist. restrs. and SS energy: 23.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2196.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.207879 (E_RNA) where: Base-Base interactions energy: -1519.272 where: short stacking energy: -595.107 Base-Backbone interact. energy: -0.101 local terms energy: -694.834958 where: bonds (distance) C4'-P energy: -150.887 bonds (distance) P-C4' energy: -153.873 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -78.491 tors. eta vs tors. theta energy: -168.023 Dist. restrs. and SS energy: 18.003 (S_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: 153 Temperature: 1.350000 Total energy: -1887.993605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.993605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.496379 (E_RNA) where: Base-Base interactions energy: -1336.287 where: short stacking energy: -510.583 Base-Backbone interact. energy: 2.289 local terms energy: -576.498707 where: bonds (distance) C4'-P energy: -131.499 bonds (distance) P-C4' energy: -115.237 flat angles C4'-P-C4' energy: -128.262 flat angles P-C4'-P energy: -76.901 tors. eta vs tors. theta energy: -124.601 Dist. restrs. and SS energy: 22.503 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -3268.118871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.118871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.231256 (E_RNA) where: Base-Base interactions energy: -2250.718 where: short stacking energy: -905.277 Base-Backbone interact. energy: -1.118 local terms energy: -1019.395720 where: bonds (distance) C4'-P energy: -214.039 bonds (distance) P-C4' energy: -181.075 flat angles C4'-P-C4' energy: -207.883 flat angles P-C4'-P energy: -128.953 tors. eta vs tors. theta energy: -287.446 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -3106.346728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.346728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.162020 (E_RNA) where: Base-Base interactions energy: -2108.763 where: short stacking energy: -891.230 Base-Backbone interact. energy: -3.127 local terms energy: -998.272034 where: bonds (distance) C4'-P energy: -177.200 bonds (distance) P-C4' energy: -179.656 flat angles C4'-P-C4' energy: -199.699 flat angles P-C4'-P energy: -145.228 tors. eta vs tors. theta energy: -296.488 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2905.876976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.876976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.201599 (E_RNA) where: Base-Base interactions energy: -1978.033 where: short stacking energy: -826.692 Base-Backbone interact. energy: 0.049 local terms energy: -934.217427 where: bonds (distance) C4'-P energy: -161.702 bonds (distance) P-C4' energy: -177.941 flat angles C4'-P-C4' energy: -216.231 flat angles P-C4'-P energy: -115.608 tors. eta vs tors. theta energy: -262.735 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2888.504827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.504827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.702165 (E_RNA) where: Base-Base interactions energy: -1994.252 where: short stacking energy: -836.564 Base-Backbone interact. energy: -0.304 local terms energy: -899.146567 where: bonds (distance) C4'-P energy: -147.289 bonds (distance) P-C4' energy: -166.531 flat angles C4'-P-C4' energy: -205.574 flat angles P-C4'-P energy: -115.959 tors. eta vs tors. theta energy: -263.794 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2731.797738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.797738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.597172 (E_RNA) where: Base-Base interactions energy: -1858.897 where: short stacking energy: -790.678 Base-Backbone interact. energy: -3.746 local terms energy: -872.954243 where: bonds (distance) C4'-P energy: -157.790 bonds (distance) P-C4' energy: -156.757 flat angles C4'-P-C4' energy: -198.523 flat angles P-C4'-P energy: -114.400 tors. eta vs tors. theta energy: -245.485 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2547.588604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.588604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.170778 (E_RNA) where: Base-Base interactions energy: -1734.794 where: short stacking energy: -742.895 Base-Backbone interact. energy: -3.371 local terms energy: -816.005540 where: bonds (distance) C4'-P energy: -162.660 bonds (distance) P-C4' energy: -154.398 flat angles C4'-P-C4' energy: -188.073 flat angles P-C4'-P energy: -99.387 tors. eta vs tors. theta energy: -211.489 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2450.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.223643 (E_RNA) where: Base-Base interactions energy: -1662.189 where: short stacking energy: -657.683 Base-Backbone interact. energy: -0.601 local terms energy: -796.433806 where: bonds (distance) C4'-P energy: -164.493 bonds (distance) P-C4' energy: -153.796 flat angles C4'-P-C4' energy: -165.248 flat angles P-C4'-P energy: -112.120 tors. eta vs tors. theta energy: -200.777 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2316.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.375420 (E_RNA) where: Base-Base interactions energy: -1555.197 where: short stacking energy: -630.791 Base-Backbone interact. energy: -0.685 local terms energy: -783.493044 where: bonds (distance) C4'-P energy: -140.459 bonds (distance) P-C4' energy: -169.933 flat angles C4'-P-C4' energy: -183.312 flat angles P-C4'-P energy: -102.464 tors. eta vs tors. theta energy: -187.325 Dist. restrs. and SS energy: 23.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2144.222192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.222192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.227364 (E_RNA) where: Base-Base interactions energy: -1489.401 where: short stacking energy: -605.086 Base-Backbone interact. energy: -3.628 local terms energy: -675.198036 where: bonds (distance) C4'-P energy: -117.895 bonds (distance) P-C4' energy: -132.513 flat angles C4'-P-C4' energy: -154.726 flat angles P-C4'-P energy: -84.024 tors. eta vs tors. theta energy: -186.040 Dist. restrs. and SS energy: 24.005 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1843.450672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.450672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.944674 (E_RNA) where: Base-Base interactions energy: -1230.783 where: short stacking energy: -488.072 Base-Backbone interact. energy: 4.617 local terms energy: -661.779117 where: bonds (distance) C4'-P energy: -157.411 bonds (distance) P-C4' energy: -133.160 flat angles C4'-P-C4' energy: -146.999 flat angles P-C4'-P energy: -95.898 tors. eta vs tors. theta energy: -128.310 Dist. restrs. and SS energy: 44.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -3231.972387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.406311 (E_RNA) where: Base-Base interactions energy: -2266.621 where: short stacking energy: -909.066 Base-Backbone interact. energy: 7.805 local terms energy: -977.591000 where: bonds (distance) C4'-P energy: -172.855 bonds (distance) P-C4' energy: -198.173 flat angles C4'-P-C4' energy: -196.734 flat angles P-C4'-P energy: -129.502 tors. eta vs tors. theta energy: -280.327 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -3112.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.013178 (E_RNA) where: Base-Base interactions energy: -2119.965 where: short stacking energy: -882.344 Base-Backbone interact. energy: -1.872 local terms energy: -994.175857 where: bonds (distance) C4'-P energy: -179.869 bonds (distance) P-C4' energy: -177.984 flat angles C4'-P-C4' energy: -205.893 flat angles P-C4'-P energy: -149.748 tors. eta vs tors. theta energy: -280.681 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2929.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.131185 (E_RNA) where: Base-Base interactions energy: -2029.008 where: short stacking energy: -854.136 Base-Backbone interact. energy: -3.150 local terms energy: -911.973627 where: bonds (distance) C4'-P energy: -170.769 bonds (distance) P-C4' energy: -153.363 flat angles C4'-P-C4' energy: -192.118 flat angles P-C4'-P energy: -124.782 tors. eta vs tors. theta energy: -270.942 Dist. restrs. and SS energy: 14.493 (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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2860.962580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.958611 (E_RNA) where: Base-Base interactions energy: -1935.304 where: short stacking energy: -800.578 Base-Backbone interact. energy: 1.904 local terms energy: -937.558728 where: bonds (distance) C4'-P energy: -169.032 bonds (distance) P-C4' energy: -178.458 flat angles C4'-P-C4' energy: -203.736 flat angles P-C4'-P energy: -137.452 tors. eta vs tors. theta energy: -248.882 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2744.368528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.368528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.018138 (E_RNA) where: Base-Base interactions energy: -1889.070 where: short stacking energy: -797.322 Base-Backbone interact. energy: 2.406 local terms energy: -862.354732 where: bonds (distance) C4'-P energy: -159.770 bonds (distance) P-C4' energy: -166.611 flat angles C4'-P-C4' energy: -177.763 flat angles P-C4'-P energy: -116.934 tors. eta vs tors. theta energy: -241.277 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2584.725678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.725678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.589866 (E_RNA) where: Base-Base interactions energy: -1742.076 where: short stacking energy: -724.726 Base-Backbone interact. energy: -5.070 local terms energy: -841.443629 where: bonds (distance) C4'-P energy: -159.337 bonds (distance) P-C4' energy: -146.543 flat angles C4'-P-C4' energy: -207.794 flat angles P-C4'-P energy: -98.373 tors. eta vs tors. theta energy: -229.397 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2455.808558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.808558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.669979 (E_RNA) where: Base-Base interactions energy: -1696.778 where: short stacking energy: -704.472 Base-Backbone interact. energy: -1.711 local terms energy: -766.180868 where: bonds (distance) C4'-P energy: -142.407 bonds (distance) P-C4' energy: -142.748 flat angles C4'-P-C4' energy: -160.569 flat angles P-C4'-P energy: -108.301 tors. eta vs tors. theta energy: -212.156 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2299.642250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.642250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.976628 (E_RNA) where: Base-Base interactions energy: -1543.252 where: short stacking energy: -620.236 Base-Backbone interact. energy: -2.313 local terms energy: -774.411303 where: bonds (distance) C4'-P energy: -157.906 bonds (distance) P-C4' energy: -157.751 flat angles C4'-P-C4' energy: -180.908 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -183.946 Dist. restrs. and SS energy: 20.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2168.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.863632 (E_RNA) where: Base-Base interactions energy: -1469.777 where: short stacking energy: -589.401 Base-Backbone interact. energy: -0.277 local terms energy: -722.809416 where: bonds (distance) C4'-P energy: -162.899 bonds (distance) P-C4' energy: -116.244 flat angles C4'-P-C4' energy: -154.228 flat angles P-C4'-P energy: -101.262 tors. eta vs tors. theta energy: -188.177 Dist. restrs. and SS energy: 24.360 (S_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: 155 Temperature: 1.350000 Total energy: -1943.575119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.575119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.312963 (E_RNA) where: Base-Base interactions energy: -1336.138 where: short stacking energy: -553.949 Base-Backbone interact. energy: 11.010 local terms energy: -650.184170 where: bonds (distance) C4'-P energy: -135.027 bonds (distance) P-C4' energy: -112.071 flat angles C4'-P-C4' energy: -158.659 flat angles P-C4'-P energy: -96.959 tors. eta vs tors. theta energy: -147.469 Dist. restrs. and SS energy: 31.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -3216.312278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.312278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.827082 (E_RNA) where: Base-Base interactions energy: -2249.470 where: short stacking energy: -916.768 Base-Backbone interact. energy: 0.243 local terms energy: -970.599673 where: bonds (distance) C4'-P energy: -165.869 bonds (distance) P-C4' energy: -172.585 flat angles C4'-P-C4' energy: -209.855 flat angles P-C4'-P energy: -144.748 tors. eta vs tors. theta energy: -277.543 Dist. restrs. and SS energy: 3.515 (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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -3106.777983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.777983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.202978 (E_RNA) where: Base-Base interactions energy: -2118.013 where: short stacking energy: -878.920 Base-Backbone interact. energy: 3.554 local terms energy: -999.743931 where: bonds (distance) C4'-P energy: -180.687 bonds (distance) P-C4' energy: -188.358 flat angles C4'-P-C4' energy: -196.633 flat angles P-C4'-P energy: -143.159 tors. eta vs tors. theta energy: -290.907 Dist. restrs. and SS energy: 7.425 (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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2978.326786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.326786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.260806 (E_RNA) where: Base-Base interactions energy: -2056.255 where: short stacking energy: -860.579 Base-Backbone interact. energy: -2.632 local terms energy: -932.374189 where: bonds (distance) C4'-P energy: -174.736 bonds (distance) P-C4' energy: -176.465 flat angles C4'-P-C4' energy: -188.194 flat angles P-C4'-P energy: -129.425 tors. eta vs tors. theta energy: -263.554 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2806.741090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.741090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.401399 (E_RNA) where: Base-Base interactions energy: -1917.860 where: short stacking energy: -803.103 Base-Backbone interact. energy: -1.432 local terms energy: -892.109752 where: bonds (distance) C4'-P energy: -153.061 bonds (distance) P-C4' energy: -179.682 flat angles C4'-P-C4' energy: -192.326 flat angles P-C4'-P energy: -119.868 tors. eta vs tors. theta energy: -247.173 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2699.880873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.880873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.425951 (E_RNA) where: Base-Base interactions energy: -1823.763 where: short stacking energy: -756.679 Base-Backbone interact. energy: 2.731 local terms energy: -881.393851 where: bonds (distance) C4'-P energy: -163.608 bonds (distance) P-C4' energy: -181.109 flat angles C4'-P-C4' energy: -187.094 flat angles P-C4'-P energy: -105.292 tors. eta vs tors. theta energy: -244.290 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2569.720359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.720359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.157005 (E_RNA) where: Base-Base interactions energy: -1758.325 where: short stacking energy: -779.277 Base-Backbone interact. energy: -1.821 local terms energy: -816.010612 where: bonds (distance) C4'-P energy: -144.658 bonds (distance) P-C4' energy: -149.844 flat angles C4'-P-C4' energy: -192.910 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -235.295 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2403.178650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.178650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.236986 (E_RNA) where: Base-Base interactions energy: -1647.744 where: short stacking energy: -650.038 Base-Backbone interact. energy: -1.544 local terms energy: -758.949575 where: bonds (distance) C4'-P energy: -145.481 bonds (distance) P-C4' energy: -147.153 flat angles C4'-P-C4' energy: -175.305 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -201.337 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2294.550442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.550442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.507610 (E_RNA) where: Base-Base interactions energy: -1564.169 where: short stacking energy: -628.664 Base-Backbone interact. energy: -0.892 local terms energy: -746.446086 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -143.883 flat angles C4'-P-C4' energy: -172.735 flat angles P-C4'-P energy: -104.268 tors. eta vs tors. theta energy: -176.933 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2045.663071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.663071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.506692 (E_RNA) where: Base-Base interactions energy: -1399.839 where: short stacking energy: -566.350 Base-Backbone interact. energy: 4.856 local terms energy: -670.523896 where: bonds (distance) C4'-P energy: -117.678 bonds (distance) P-C4' energy: -144.379 flat angles C4'-P-C4' energy: -152.856 flat angles P-C4'-P energy: -98.299 tors. eta vs tors. theta energy: -157.311 Dist. restrs. and SS energy: 19.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1901.626758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.626758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.934643 (E_RNA) where: Base-Base interactions energy: -1324.470 where: short stacking energy: -540.002 Base-Backbone interact. energy: -0.603 local terms energy: -602.861367 where: bonds (distance) C4'-P energy: -108.942 bonds (distance) P-C4' energy: -130.349 flat angles C4'-P-C4' energy: -136.504 flat angles P-C4'-P energy: -97.500 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: 26.308 (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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -3239.277545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.277545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.496989 (E_RNA) where: Base-Base interactions energy: -2247.358 where: short stacking energy: -923.221 Base-Backbone interact. energy: -0.047 local terms energy: -994.092440 where: bonds (distance) C4'-P energy: -188.254 bonds (distance) P-C4' energy: -174.211 flat angles C4'-P-C4' energy: -211.794 flat angles P-C4'-P energy: -132.735 tors. eta vs tors. theta energy: -287.099 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -3136.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.317619 (E_RNA) where: Base-Base interactions energy: -2151.624 where: short stacking energy: -913.794 Base-Backbone interact. energy: -4.472 local terms energy: -985.220838 where: bonds (distance) C4'-P energy: -172.202 bonds (distance) P-C4' energy: -174.590 flat angles C4'-P-C4' energy: -195.606 flat angles P-C4'-P energy: -155.316 tors. eta vs tors. theta energy: -287.508 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2977.356409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.356409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.459554 (E_RNA) where: Base-Base interactions energy: -2038.856 where: short stacking energy: -854.667 Base-Backbone interact. energy: -2.336 local terms energy: -945.267157 where: bonds (distance) C4'-P energy: -157.015 bonds (distance) P-C4' energy: -175.345 flat angles C4'-P-C4' energy: -204.124 flat angles P-C4'-P energy: -142.333 tors. eta vs tors. theta energy: -266.450 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2886.647806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.647806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.934651 (E_RNA) where: Base-Base interactions energy: -2011.784 where: short stacking energy: -837.795 Base-Backbone interact. energy: 1.206 local terms energy: -879.355974 where: bonds (distance) C4'-P energy: -157.580 bonds (distance) P-C4' energy: -156.438 flat angles C4'-P-C4' energy: -182.009 flat angles P-C4'-P energy: -125.963 tors. eta vs tors. theta energy: -257.366 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2694.171985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.171985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.878079 (E_RNA) where: Base-Base interactions energy: -1847.341 where: short stacking energy: -755.475 Base-Backbone interact. energy: -0.524 local terms energy: -851.012601 where: bonds (distance) C4'-P energy: -151.359 bonds (distance) P-C4' energy: -162.259 flat angles C4'-P-C4' energy: -191.754 flat angles P-C4'-P energy: -111.234 tors. eta vs tors. theta energy: -234.406 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2563.675694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.675694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.387140 (E_RNA) where: Base-Base interactions energy: -1748.788 where: short stacking energy: -734.408 Base-Backbone interact. energy: -3.822 local terms energy: -817.777153 where: bonds (distance) C4'-P energy: -149.980 bonds (distance) P-C4' energy: -154.239 flat angles C4'-P-C4' energy: -178.347 flat angles P-C4'-P energy: -121.250 tors. eta vs tors. theta energy: -213.962 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2466.046415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.046415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.343636 (E_RNA) where: Base-Base interactions energy: -1713.729 where: short stacking energy: -676.252 Base-Backbone interact. energy: 0.822 local terms energy: -760.436729 where: bonds (distance) C4'-P energy: -145.608 bonds (distance) P-C4' energy: -171.397 flat angles C4'-P-C4' energy: -138.314 flat angles P-C4'-P energy: -105.673 tors. eta vs tors. theta energy: -199.445 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2319.108416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.108416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.549464 (E_RNA) where: Base-Base interactions energy: -1580.527 where: short stacking energy: -630.237 Base-Backbone interact. energy: 1.044 local terms energy: -746.066011 where: bonds (distance) C4'-P energy: -136.098 bonds (distance) P-C4' energy: -145.025 flat angles C4'-P-C4' energy: -174.840 flat angles P-C4'-P energy: -104.599 tors. eta vs tors. theta energy: -185.504 Dist. restrs. and SS energy: 6.441 (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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2128.326026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.326026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.738451 (E_RNA) where: Base-Base interactions energy: -1441.688 where: short stacking energy: -570.869 Base-Backbone interact. energy: 0.982 local terms energy: -708.032344 where: bonds (distance) C4'-P energy: -131.659 bonds (distance) P-C4' energy: -141.112 flat angles C4'-P-C4' energy: -159.086 flat angles P-C4'-P energy: -117.154 tors. eta vs tors. theta energy: -159.021 Dist. restrs. and SS energy: 20.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1959.683343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.683343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.295325 (E_RNA) where: Base-Base interactions energy: -1320.265 where: short stacking energy: -519.954 Base-Backbone interact. energy: -1.787 local terms energy: -658.243241 where: bonds (distance) C4'-P energy: -151.210 bonds (distance) P-C4' energy: -151.178 flat angles C4'-P-C4' energy: -148.273 flat angles P-C4'-P energy: -73.117 tors. eta vs tors. theta energy: -134.466 Dist. restrs. and SS energy: 20.612 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -3226.863130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.863130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3230.915554 (E_RNA) where: Base-Base interactions energy: -2234.056 where: short stacking energy: -908.604 Base-Backbone interact. energy: 1.070 local terms energy: -997.929023 where: bonds (distance) C4'-P energy: -187.435 bonds (distance) P-C4' energy: -189.178 flat angles C4'-P-C4' energy: -198.094 flat angles P-C4'-P energy: -138.257 tors. eta vs tors. theta energy: -284.964 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -3087.074289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.074289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.617863 (E_RNA) where: Base-Base interactions energy: -2112.588 where: short stacking energy: -891.257 Base-Backbone interact. energy: -3.237 local terms energy: -974.793362 where: bonds (distance) C4'-P energy: -172.005 bonds (distance) P-C4' energy: -179.803 flat angles C4'-P-C4' energy: -194.251 flat angles P-C4'-P energy: -145.913 tors. eta vs tors. theta energy: -282.821 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2926.522080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.522080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.453715 (E_RNA) where: Base-Base interactions energy: -1975.241 where: short stacking energy: -836.061 Base-Backbone interact. energy: -4.811 local terms energy: -950.401721 where: bonds (distance) C4'-P energy: -148.827 bonds (distance) P-C4' energy: -180.275 flat angles C4'-P-C4' energy: -206.047 flat angles P-C4'-P energy: -151.444 tors. eta vs tors. theta energy: -263.809 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2862.272537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.272537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.357052 (E_RNA) where: Base-Base interactions energy: -1954.501 where: short stacking energy: -785.698 Base-Backbone interact. energy: -2.993 local terms energy: -907.863127 where: bonds (distance) C4'-P energy: -160.173 bonds (distance) P-C4' energy: -174.058 flat angles C4'-P-C4' energy: -197.772 flat angles P-C4'-P energy: -120.570 tors. eta vs tors. theta energy: -255.290 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2714.844871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.844871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.922495 (E_RNA) where: Base-Base interactions energy: -1869.344 where: short stacking energy: -787.878 Base-Backbone interact. energy: -3.834 local terms energy: -845.744117 where: bonds (distance) C4'-P energy: -149.660 bonds (distance) P-C4' energy: -153.394 flat angles C4'-P-C4' energy: -174.845 flat angles P-C4'-P energy: -112.772 tors. eta vs tors. theta energy: -255.074 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2568.940346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.940346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.846370 (E_RNA) where: Base-Base interactions energy: -1742.088 where: short stacking energy: -720.377 Base-Backbone interact. energy: -0.628 local terms energy: -832.130164 where: bonds (distance) C4'-P energy: -153.852 bonds (distance) P-C4' energy: -159.183 flat angles C4'-P-C4' energy: -169.281 flat angles P-C4'-P energy: -119.258 tors. eta vs tors. theta energy: -230.556 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2512.986060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.986060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.027776 (E_RNA) where: Base-Base interactions energy: -1729.782 where: short stacking energy: -702.627 Base-Backbone interact. energy: 2.913 local terms energy: -792.159115 where: bonds (distance) C4'-P energy: -141.970 bonds (distance) P-C4' energy: -157.795 flat angles C4'-P-C4' energy: -178.645 flat angles P-C4'-P energy: -101.857 tors. eta vs tors. theta energy: -211.892 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2404.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.358376 (E_RNA) where: Base-Base interactions energy: -1653.508 where: short stacking energy: -642.676 Base-Backbone interact. energy: -1.000 local terms energy: -755.850398 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -141.346 flat angles C4'-P-C4' energy: -176.105 flat angles P-C4'-P energy: -95.370 tors. eta vs tors. theta energy: -200.504 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2196.763373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.763373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.206087 (E_RNA) where: Base-Base interactions energy: -1483.500 where: short stacking energy: -620.264 Base-Backbone interact. energy: -2.669 local terms energy: -733.037785 where: bonds (distance) C4'-P energy: -150.915 bonds (distance) P-C4' energy: -149.425 flat angles C4'-P-C4' energy: -157.322 flat angles P-C4'-P energy: -106.998 tors. eta vs tors. theta energy: -168.378 Dist. restrs. and SS energy: 22.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1972.670258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.670258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.748613 (E_RNA) where: Base-Base interactions energy: -1369.591 where: short stacking energy: -530.494 Base-Backbone interact. energy: 1.188 local terms energy: -626.346092 where: bonds (distance) C4'-P energy: -140.988 bonds (distance) P-C4' energy: -130.597 flat angles C4'-P-C4' energy: -140.146 flat angles P-C4'-P energy: -69.863 tors. eta vs tors. theta energy: -144.752 Dist. restrs. and SS energy: 22.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -3208.555695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.555695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3211.733960 (E_RNA) where: Base-Base interactions energy: -2265.772 where: short stacking energy: -889.915 Base-Backbone interact. energy: 0.120 local terms energy: -946.081929 where: bonds (distance) C4'-P energy: -155.229 bonds (distance) P-C4' energy: -165.095 flat angles C4'-P-C4' energy: -204.975 flat angles P-C4'-P energy: -144.506 tors. eta vs tors. theta energy: -276.277 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -3102.837491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.837491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.242519 (E_RNA) where: Base-Base interactions energy: -2110.479 where: short stacking energy: -879.417 Base-Backbone interact. energy: 1.065 local terms energy: -995.828234 where: bonds (distance) C4'-P energy: -167.445 bonds (distance) P-C4' energy: -192.286 flat angles C4'-P-C4' energy: -210.567 flat angles P-C4'-P energy: -141.092 tors. eta vs tors. theta energy: -284.439 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2987.721373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.721373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.462975 (E_RNA) where: Base-Base interactions energy: -2033.792 where: short stacking energy: -870.083 Base-Backbone interact. energy: -6.614 local terms energy: -950.057002 where: bonds (distance) C4'-P energy: -179.321 bonds (distance) P-C4' energy: -170.046 flat angles C4'-P-C4' energy: -196.494 flat angles P-C4'-P energy: -139.574 tors. eta vs tors. theta energy: -264.622 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2842.978567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.978567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.602280 (E_RNA) where: Base-Base interactions energy: -1925.730 where: short stacking energy: -787.027 Base-Backbone interact. energy: 4.117 local terms energy: -924.989707 where: bonds (distance) C4'-P energy: -166.409 bonds (distance) P-C4' energy: -167.127 flat angles C4'-P-C4' energy: -206.059 flat angles P-C4'-P energy: -137.215 tors. eta vs tors. theta energy: -248.181 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2777.328242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.316586 (E_RNA) where: Base-Base interactions energy: -1862.743 where: short stacking energy: -778.847 Base-Backbone interact. energy: 3.266 local terms energy: -921.839730 where: bonds (distance) C4'-P energy: -172.345 bonds (distance) P-C4' energy: -176.318 flat angles C4'-P-C4' energy: -201.692 flat angles P-C4'-P energy: -118.740 tors. eta vs tors. theta energy: -252.744 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2588.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.934089 (E_RNA) where: Base-Base interactions energy: -1785.642 where: short stacking energy: -769.890 Base-Backbone interact. energy: -3.813 local terms energy: -804.478773 where: bonds (distance) C4'-P energy: -144.645 bonds (distance) P-C4' energy: -150.927 flat angles C4'-P-C4' energy: -168.560 flat angles P-C4'-P energy: -112.604 tors. eta vs tors. theta energy: -227.743 Dist. restrs. and SS energy: 5.628 (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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2430.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.936509 (E_RNA) where: Base-Base interactions energy: -1660.368 where: short stacking energy: -659.439 Base-Backbone interact. energy: 2.573 local terms energy: -781.140915 where: bonds (distance) C4'-P energy: -132.839 bonds (distance) P-C4' energy: -162.571 flat angles C4'-P-C4' energy: -172.513 flat angles P-C4'-P energy: -128.329 tors. eta vs tors. theta energy: -184.889 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2328.380909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.380909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.691672 (E_RNA) where: Base-Base interactions energy: -1611.693 where: short stacking energy: -639.337 Base-Backbone interact. energy: 1.226 local terms energy: -738.224324 where: bonds (distance) C4'-P energy: -132.744 bonds (distance) P-C4' energy: -142.346 flat angles C4'-P-C4' energy: -172.717 flat angles P-C4'-P energy: -115.356 tors. eta vs tors. theta energy: -175.062 Dist. restrs. and SS energy: 20.311 (S_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: 159 Temperature: 1.300000 Total energy: -2125.772657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.772657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.528900 (E_RNA) where: Base-Base interactions energy: -1468.087 where: short stacking energy: -614.042 Base-Backbone interact. energy: 1.490 local terms energy: -678.931749 where: bonds (distance) C4'-P energy: -123.722 bonds (distance) P-C4' energy: -143.152 flat angles C4'-P-C4' energy: -163.134 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -166.411 Dist. restrs. and SS energy: 19.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1987.819918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.819918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.085583 (E_RNA) where: Base-Base interactions energy: -1354.068 where: short stacking energy: -558.620 Base-Backbone interact. energy: 1.701 local terms energy: -658.719274 where: bonds (distance) C4'-P energy: -144.596 bonds (distance) P-C4' energy: -148.007 flat angles C4'-P-C4' energy: -134.935 flat angles P-C4'-P energy: -81.149 tors. eta vs tors. theta energy: -150.032 Dist. restrs. and SS energy: 23.266 (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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -3208.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3211.741153 (E_RNA) where: Base-Base interactions energy: -2224.442 where: short stacking energy: -867.634 Base-Backbone interact. energy: -0.544 local terms energy: -986.755555 where: bonds (distance) C4'-P energy: -197.066 bonds (distance) P-C4' energy: -172.183 flat angles C4'-P-C4' energy: -205.435 flat angles P-C4'-P energy: -128.745 tors. eta vs tors. theta energy: -283.326 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -3079.643139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.643139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.022641 (E_RNA) where: Base-Base interactions energy: -2128.692 where: short stacking energy: -886.807 Base-Backbone interact. energy: -0.264 local terms energy: -953.066985 where: bonds (distance) C4'-P energy: -154.371 bonds (distance) P-C4' energy: -167.095 flat angles C4'-P-C4' energy: -206.387 flat angles P-C4'-P energy: -143.111 tors. eta vs tors. theta energy: -282.102 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2973.302733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.302733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.315683 (E_RNA) where: Base-Base interactions energy: -2062.630 where: short stacking energy: -848.704 Base-Backbone interact. energy: -4.138 local terms energy: -910.547044 where: bonds (distance) C4'-P energy: -152.449 bonds (distance) P-C4' energy: -167.679 flat angles C4'-P-C4' energy: -198.591 flat angles P-C4'-P energy: -124.270 tors. eta vs tors. theta energy: -267.558 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2892.854705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.945636 (E_RNA) where: Base-Base interactions energy: -1972.231 where: short stacking energy: -819.029 Base-Backbone interact. energy: -0.623 local terms energy: -924.091480 where: bonds (distance) C4'-P energy: -170.851 bonds (distance) P-C4' energy: -165.207 flat angles C4'-P-C4' energy: -191.919 flat angles P-C4'-P energy: -141.321 tors. eta vs tors. theta energy: -254.793 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2765.702563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.702563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.169848 (E_RNA) where: Base-Base interactions energy: -1902.812 where: short stacking energy: -787.566 Base-Backbone interact. energy: 4.956 local terms energy: -871.312959 where: bonds (distance) C4'-P energy: -166.737 bonds (distance) P-C4' energy: -169.321 flat angles C4'-P-C4' energy: -182.666 flat angles P-C4'-P energy: -115.190 tors. eta vs tors. theta energy: -237.399 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2548.337448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.337448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.687657 (E_RNA) where: Base-Base interactions energy: -1754.113 where: short stacking energy: -715.434 Base-Backbone interact. energy: 4.730 local terms energy: -802.304982 where: bonds (distance) C4'-P energy: -164.581 bonds (distance) P-C4' energy: -138.771 flat angles C4'-P-C4' energy: -159.672 flat angles P-C4'-P energy: -131.309 tors. eta vs tors. theta energy: -207.972 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2479.440825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.440825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.909987 (E_RNA) where: Base-Base interactions energy: -1676.889 where: short stacking energy: -691.063 Base-Backbone interact. energy: 0.844 local terms energy: -811.865737 where: bonds (distance) C4'-P energy: -156.008 bonds (distance) P-C4' energy: -149.589 flat angles C4'-P-C4' energy: -179.299 flat angles P-C4'-P energy: -112.154 tors. eta vs tors. theta energy: -214.816 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2268.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.891108 (E_RNA) where: Base-Base interactions energy: -1559.580 where: short stacking energy: -591.402 Base-Backbone interact. energy: 5.174 local terms energy: -732.485157 where: bonds (distance) C4'-P energy: -154.495 bonds (distance) P-C4' energy: -139.227 flat angles C4'-P-C4' energy: -163.943 flat angles P-C4'-P energy: -101.829 tors. eta vs tors. theta energy: -172.991 Dist. restrs. and SS energy: 18.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2111.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.752834 (E_RNA) where: Base-Base interactions energy: -1458.951 where: short stacking energy: -584.979 Base-Backbone interact. energy: 2.396 local terms energy: -669.198202 where: bonds (distance) C4'-P energy: -144.439 bonds (distance) P-C4' energy: -103.767 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -107.991 tors. eta vs tors. theta energy: -165.232 Dist. restrs. and SS energy: 14.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -2025.440061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.440061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.792166 (E_RNA) where: Base-Base interactions energy: -1409.705 where: short stacking energy: -564.208 Base-Backbone interact. energy: -3.130 local terms energy: -627.956933 where: bonds (distance) C4'-P energy: -121.695 bonds (distance) P-C4' energy: -132.957 flat angles C4'-P-C4' energy: -130.595 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -164.169 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -3208.037906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.037906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.764900 (E_RNA) where: Base-Base interactions energy: -2213.430 where: short stacking energy: -897.574 Base-Backbone interact. energy: 1.345 local terms energy: -998.679237 where: bonds (distance) C4'-P energy: -173.506 bonds (distance) P-C4' energy: -186.486 flat angles C4'-P-C4' energy: -209.840 flat angles P-C4'-P energy: -144.078 tors. eta vs tors. theta energy: -284.770 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -3167.393210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.393210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.351479 (E_RNA) where: Base-Base interactions energy: -2179.429 where: short stacking energy: -889.207 Base-Backbone interact. energy: -1.753 local terms energy: -989.169632 where: bonds (distance) C4'-P energy: -157.459 bonds (distance) P-C4' energy: -190.896 flat angles C4'-P-C4' energy: -206.698 flat angles P-C4'-P energy: -147.919 tors. eta vs tors. theta energy: -286.197 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -3010.680085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.680085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.071343 (E_RNA) where: Base-Base interactions energy: -2094.547 where: short stacking energy: -842.752 Base-Backbone interact. energy: -6.168 local terms energy: -915.355814 where: bonds (distance) C4'-P energy: -178.774 bonds (distance) P-C4' energy: -158.449 flat angles C4'-P-C4' energy: -189.285 flat angles P-C4'-P energy: -116.347 tors. eta vs tors. theta energy: -272.501 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2859.494259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.494259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.176664 (E_RNA) where: Base-Base interactions energy: -1929.382 where: short stacking energy: -799.278 Base-Backbone interact. energy: -1.615 local terms energy: -933.179707 where: bonds (distance) C4'-P energy: -165.820 bonds (distance) P-C4' energy: -159.726 flat angles C4'-P-C4' energy: -198.260 flat angles P-C4'-P energy: -138.792 tors. eta vs tors. theta energy: -270.582 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2780.881658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.881658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.972127 (E_RNA) where: Base-Base interactions energy: -1892.818 where: short stacking energy: -781.069 Base-Backbone interact. energy: 2.500 local terms energy: -893.653497 where: bonds (distance) C4'-P energy: -163.793 bonds (distance) P-C4' energy: -151.826 flat angles C4'-P-C4' energy: -197.486 flat angles P-C4'-P energy: -128.357 tors. eta vs tors. theta energy: -252.191 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2552.459879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.902725 (E_RNA) where: Base-Base interactions energy: -1736.937 where: short stacking energy: -722.157 Base-Backbone interact. energy: -3.570 local terms energy: -817.395181 where: bonds (distance) C4'-P energy: -130.452 bonds (distance) P-C4' energy: -164.496 flat angles C4'-P-C4' energy: -191.420 flat angles P-C4'-P energy: -113.941 tors. eta vs tors. theta energy: -217.086 Dist. restrs. and SS energy: 5.443 (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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2476.395650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.395650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.911165 (E_RNA) where: Base-Base interactions energy: -1663.257 where: short stacking energy: -683.083 Base-Backbone interact. energy: -0.528 local terms energy: -818.125851 where: bonds (distance) C4'-P energy: -165.886 bonds (distance) P-C4' energy: -178.471 flat angles C4'-P-C4' energy: -162.132 flat angles P-C4'-P energy: -96.218 tors. eta vs tors. theta energy: -215.418 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2256.396074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.396074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.293704 (E_RNA) where: Base-Base interactions energy: -1574.665 where: short stacking energy: -651.779 Base-Backbone interact. energy: -5.487 local terms energy: -690.141171 where: bonds (distance) C4'-P energy: -129.154 bonds (distance) P-C4' energy: -142.792 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -173.203 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2161.633144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.633144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.035094 (E_RNA) where: Base-Base interactions energy: -1476.636 where: short stacking energy: -587.509 Base-Backbone interact. energy: -0.282 local terms energy: -700.117480 where: bonds (distance) C4'-P energy: -146.386 bonds (distance) P-C4' energy: -136.187 flat angles C4'-P-C4' energy: -162.233 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -179.389 Dist. restrs. and SS energy: 15.402 (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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1991.309318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.309318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.843623 (E_RNA) where: Base-Base interactions energy: -1339.308 where: short stacking energy: -530.544 Base-Backbone interact. energy: -1.301 local terms energy: -668.234623 where: bonds (distance) C4'-P energy: -142.370 bonds (distance) P-C4' energy: -148.770 flat angles C4'-P-C4' energy: -136.574 flat angles P-C4'-P energy: -85.015 tors. eta vs tors. theta energy: -155.506 Dist. restrs. and SS energy: 17.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -3204.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.059965 (E_RNA) where: Base-Base interactions energy: -2205.913 where: short stacking energy: -890.148 Base-Backbone interact. energy: -1.456 local terms energy: -1000.691013 where: bonds (distance) C4'-P energy: -179.116 bonds (distance) P-C4' energy: -187.185 flat angles C4'-P-C4' energy: -206.222 flat angles P-C4'-P energy: -155.815 tors. eta vs tors. theta energy: -272.352 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -3180.681071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.681071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.924043 (E_RNA) where: Base-Base interactions energy: -2176.238 where: short stacking energy: -909.548 Base-Backbone interact. energy: 3.512 local terms energy: -1012.197541 where: bonds (distance) C4'-P energy: -175.112 bonds (distance) P-C4' energy: -193.167 flat angles C4'-P-C4' energy: -213.869 flat angles P-C4'-P energy: -136.861 tors. eta vs tors. theta energy: -293.188 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -3012.241385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.241385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.844980 (E_RNA) where: Base-Base interactions energy: -2041.303 where: short stacking energy: -859.783 Base-Backbone interact. energy: -2.850 local terms energy: -977.691758 where: bonds (distance) C4'-P energy: -180.461 bonds (distance) P-C4' energy: -180.028 flat angles C4'-P-C4' energy: -200.931 flat angles P-C4'-P energy: -140.262 tors. eta vs tors. theta energy: -276.009 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2860.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.637204 (E_RNA) where: Base-Base interactions energy: -1944.525 where: short stacking energy: -841.031 Base-Backbone interact. energy: -5.428 local terms energy: -913.684184 where: bonds (distance) C4'-P energy: -183.827 bonds (distance) P-C4' energy: -172.628 flat angles C4'-P-C4' energy: -191.205 flat angles P-C4'-P energy: -110.430 tors. eta vs tors. theta energy: -255.595 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2755.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.384787 (E_RNA) where: Base-Base interactions energy: -1884.232 where: short stacking energy: -790.968 Base-Backbone interact. energy: -3.755 local terms energy: -872.398170 where: bonds (distance) C4'-P energy: -144.654 bonds (distance) P-C4' energy: -163.558 flat angles C4'-P-C4' energy: -192.467 flat angles P-C4'-P energy: -127.308 tors. eta vs tors. theta energy: -244.411 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2550.299312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.299312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.816762 (E_RNA) where: Base-Base interactions energy: -1712.780 where: short stacking energy: -716.479 Base-Backbone interact. energy: 1.758 local terms energy: -842.794491 where: bonds (distance) C4'-P energy: -172.833 bonds (distance) P-C4' energy: -164.486 flat angles C4'-P-C4' energy: -178.189 flat angles P-C4'-P energy: -110.022 tors. eta vs tors. theta energy: -217.265 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2419.619813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.619813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.027418 (E_RNA) where: Base-Base interactions energy: -1637.057 where: short stacking energy: -658.255 Base-Backbone interact. energy: -1.707 local terms energy: -790.263132 where: bonds (distance) C4'-P energy: -147.575 bonds (distance) P-C4' energy: -155.382 flat angles C4'-P-C4' energy: -177.863 flat angles P-C4'-P energy: -106.844 tors. eta vs tors. theta energy: -202.598 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2236.162825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.162825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.798033 (E_RNA) where: Base-Base interactions energy: -1565.580 where: short stacking energy: -602.066 Base-Backbone interact. energy: 1.932 local terms energy: -690.149317 where: bonds (distance) C4'-P energy: -127.685 bonds (distance) P-C4' energy: -137.375 flat angles C4'-P-C4' energy: -152.437 flat angles P-C4'-P energy: -99.958 tors. eta vs tors. theta energy: -172.695 Dist. restrs. and SS energy: 17.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2163.412819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.412819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.585924 (E_RNA) where: Base-Base interactions energy: -1488.364 where: short stacking energy: -622.307 Base-Backbone interact. energy: -2.565 local terms energy: -684.656524 where: bonds (distance) C4'-P energy: -142.862 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -149.892 flat angles P-C4'-P energy: -93.493 tors. eta vs tors. theta energy: -172.001 Dist. restrs. and SS energy: 12.173 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -2039.248953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.248953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.995679 (E_RNA) where: Base-Base interactions energy: -1383.944 where: short stacking energy: -565.909 Base-Backbone interact. energy: 2.905 local terms energy: -676.956154 where: bonds (distance) C4'-P energy: -164.094 bonds (distance) P-C4' energy: -123.638 flat angles C4'-P-C4' energy: -131.425 flat angles P-C4'-P energy: -90.374 tors. eta vs tors. theta energy: -167.426 Dist. restrs. and SS energy: 18.747 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -3206.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.361614 (E_RNA) where: Base-Base interactions energy: -2214.890 where: short stacking energy: -900.353 Base-Backbone interact. energy: -0.302 local terms energy: -995.169695 where: bonds (distance) C4'-P energy: -187.587 bonds (distance) P-C4' energy: -188.667 flat angles C4'-P-C4' energy: -207.251 flat angles P-C4'-P energy: -129.619 tors. eta vs tors. theta energy: -282.046 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -3165.014681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.014681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.834312 (E_RNA) where: Base-Base interactions energy: -2166.645 where: short stacking energy: -893.537 Base-Backbone interact. energy: -4.114 local terms energy: -997.075026 where: bonds (distance) C4'-P energy: -182.646 bonds (distance) P-C4' energy: -202.750 flat angles C4'-P-C4' energy: -193.550 flat angles P-C4'-P energy: -138.593 tors. eta vs tors. theta energy: -279.536 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -3030.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.759257 (E_RNA) where: Base-Base interactions energy: -2097.044 where: short stacking energy: -850.676 Base-Backbone interact. energy: -4.383 local terms energy: -931.331647 where: bonds (distance) C4'-P energy: -166.709 bonds (distance) P-C4' energy: -178.003 flat angles C4'-P-C4' energy: -195.609 flat angles P-C4'-P energy: -137.261 tors. eta vs tors. theta energy: -253.750 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2869.465464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.465464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.033467 (E_RNA) where: Base-Base interactions energy: -1949.116 where: short stacking energy: -826.403 Base-Backbone interact. energy: -0.370 local terms energy: -924.547984 where: bonds (distance) C4'-P energy: -172.579 bonds (distance) P-C4' energy: -148.191 flat angles C4'-P-C4' energy: -209.168 flat angles P-C4'-P energy: -114.146 tors. eta vs tors. theta energy: -280.464 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2742.395407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.395407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.937737 (E_RNA) where: Base-Base interactions energy: -1871.138 where: short stacking energy: -769.478 Base-Backbone interact. energy: -0.626 local terms energy: -875.173094 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -182.195 flat angles C4'-P-C4' energy: -176.162 flat angles P-C4'-P energy: -121.487 tors. eta vs tors. theta energy: -247.607 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2521.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.881251 (E_RNA) where: Base-Base interactions energy: -1711.179 where: short stacking energy: -723.509 Base-Backbone interact. energy: 5.776 local terms energy: -835.478481 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -171.856 flat angles C4'-P-C4' energy: -165.906 flat angles P-C4'-P energy: -125.590 tors. eta vs tors. theta energy: -228.564 Dist. restrs. and SS energy: 19.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2463.469691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.469691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.892745 (E_RNA) where: Base-Base interactions energy: -1652.998 where: short stacking energy: -666.711 Base-Backbone interact. energy: -3.963 local terms energy: -811.931359 where: bonds (distance) C4'-P energy: -150.453 bonds (distance) P-C4' energy: -147.134 flat angles C4'-P-C4' energy: -177.137 flat angles P-C4'-P energy: -119.325 tors. eta vs tors. theta energy: -217.883 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2290.275296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.275296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.277680 (E_RNA) where: Base-Base interactions energy: -1555.873 where: short stacking energy: -635.180 Base-Backbone interact. energy: 6.463 local terms energy: -751.867730 where: bonds (distance) C4'-P energy: -138.985 bonds (distance) P-C4' energy: -140.136 flat angles C4'-P-C4' energy: -166.659 flat angles P-C4'-P energy: -112.057 tors. eta vs tors. theta energy: -194.032 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2154.538118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.435313 (E_RNA) where: Base-Base interactions energy: -1431.412 where: short stacking energy: -578.469 Base-Backbone interact. energy: -3.844 local terms energy: -734.179408 where: bonds (distance) C4'-P energy: -135.793 bonds (distance) P-C4' energy: -149.128 flat angles C4'-P-C4' energy: -185.181 flat angles P-C4'-P energy: -105.586 tors. eta vs tors. theta energy: -158.492 Dist. restrs. and SS energy: 14.897 (S_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: 163 Temperature: 1.350000 Total energy: -2038.012350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.012350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.939110 (E_RNA) where: Base-Base interactions energy: -1384.017 where: short stacking energy: -555.116 Base-Backbone interact. energy: -3.721 local terms energy: -672.201860 where: bonds (distance) C4'-P energy: -130.889 bonds (distance) P-C4' energy: -132.215 flat angles C4'-P-C4' energy: -154.205 flat angles P-C4'-P energy: -89.764 tors. eta vs tors. theta energy: -165.128 Dist. restrs. and SS energy: 21.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -3217.360563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.360563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.264750 (E_RNA) where: Base-Base interactions energy: -2237.277 where: short stacking energy: -914.650 Base-Backbone interact. energy: -2.092 local terms energy: -981.895176 where: bonds (distance) C4'-P energy: -180.341 bonds (distance) P-C4' energy: -179.985 flat angles C4'-P-C4' energy: -197.883 flat angles P-C4'-P energy: -142.130 tors. eta vs tors. theta energy: -281.556 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -3152.442486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.442486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.462701 (E_RNA) where: Base-Base interactions energy: -2195.697 where: short stacking energy: -906.113 Base-Backbone interact. energy: -4.104 local terms energy: -954.661397 where: bonds (distance) C4'-P energy: -167.085 bonds (distance) P-C4' energy: -160.267 flat angles C4'-P-C4' energy: -200.969 flat angles P-C4'-P energy: -140.968 tors. eta vs tors. theta energy: -285.373 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -3010.620089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.620089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.289386 (E_RNA) where: Base-Base interactions energy: -2084.954 where: short stacking energy: -870.882 Base-Backbone interact. energy: -5.993 local terms energy: -923.342078 where: bonds (distance) C4'-P energy: -159.318 bonds (distance) P-C4' energy: -178.301 flat angles C4'-P-C4' energy: -190.484 flat angles P-C4'-P energy: -128.208 tors. eta vs tors. theta energy: -267.032 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2840.588198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.588198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.187478 (E_RNA) where: Base-Base interactions energy: -1934.628 where: short stacking energy: -802.031 Base-Backbone interact. energy: -2.267 local terms energy: -907.293007 where: bonds (distance) C4'-P energy: -180.434 bonds (distance) P-C4' energy: -157.127 flat angles C4'-P-C4' energy: -190.405 flat angles P-C4'-P energy: -122.462 tors. eta vs tors. theta energy: -256.866 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2771.708785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.708785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.862320 (E_RNA) where: Base-Base interactions energy: -1910.761 where: short stacking energy: -790.449 Base-Backbone interact. energy: 2.094 local terms energy: -867.194633 where: bonds (distance) C4'-P energy: -161.886 bonds (distance) P-C4' energy: -162.555 flat angles C4'-P-C4' energy: -171.354 flat angles P-C4'-P energy: -124.993 tors. eta vs tors. theta energy: -246.407 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2567.869978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.869978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.314914 (E_RNA) where: Base-Base interactions energy: -1737.624 where: short stacking energy: -723.836 Base-Backbone interact. energy: -2.508 local terms energy: -834.183634 where: bonds (distance) C4'-P energy: -128.146 bonds (distance) P-C4' energy: -167.143 flat angles C4'-P-C4' energy: -200.565 flat angles P-C4'-P energy: -105.502 tors. eta vs tors. theta energy: -232.828 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2420.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.968614 (E_RNA) where: Base-Base interactions energy: -1607.077 where: short stacking energy: -673.201 Base-Backbone interact. energy: -2.942 local terms energy: -821.950492 where: bonds (distance) C4'-P energy: -180.284 bonds (distance) P-C4' energy: -153.323 flat angles C4'-P-C4' energy: -176.204 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -211.795 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2293.607332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.740443 (E_RNA) where: Base-Base interactions energy: -1578.249 where: short stacking energy: -639.623 Base-Backbone interact. energy: 1.534 local terms energy: -725.025606 where: bonds (distance) C4'-P energy: -135.595 bonds (distance) P-C4' energy: -140.888 flat angles C4'-P-C4' energy: -169.217 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -188.745 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2153.016796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.016796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.965170 (E_RNA) where: Base-Base interactions energy: -1449.714 where: short stacking energy: -565.160 Base-Backbone interact. energy: -1.117 local terms energy: -725.134138 where: bonds (distance) C4'-P energy: -166.822 bonds (distance) P-C4' energy: -153.945 flat angles C4'-P-C4' energy: -153.200 flat angles P-C4'-P energy: -105.075 tors. eta vs tors. theta energy: -146.091 Dist. restrs. and SS energy: 22.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -2027.409388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.409388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.291691 (E_RNA) where: Base-Base interactions energy: -1362.606 where: short stacking energy: -557.425 Base-Backbone interact. energy: 3.444 local terms energy: -689.129620 where: bonds (distance) C4'-P energy: -153.179 bonds (distance) P-C4' energy: -146.734 flat angles C4'-P-C4' energy: -145.403 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -156.216 Dist. restrs. and SS energy: 20.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -3198.530695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.530695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.153812 (E_RNA) where: Base-Base interactions energy: -2217.819 where: short stacking energy: -886.474 Base-Backbone interact. energy: -1.073 local terms energy: -982.261045 where: bonds (distance) C4'-P energy: -176.333 bonds (distance) P-C4' energy: -178.562 flat angles C4'-P-C4' energy: -205.272 flat angles P-C4'-P energy: -137.587 tors. eta vs tors. theta energy: -284.507 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -3128.920704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.920704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.922520 (E_RNA) where: Base-Base interactions energy: -2139.697 where: short stacking energy: -887.292 Base-Backbone interact. energy: -4.530 local terms energy: -987.695253 where: bonds (distance) C4'-P energy: -179.163 bonds (distance) P-C4' energy: -161.297 flat angles C4'-P-C4' energy: -218.969 flat angles P-C4'-P energy: -138.114 tors. eta vs tors. theta energy: -290.153 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -3012.020877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.020877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.856345 (E_RNA) where: Base-Base interactions energy: -2069.758 where: short stacking energy: -828.594 Base-Backbone interact. energy: -5.177 local terms energy: -939.921323 where: bonds (distance) C4'-P energy: -151.241 bonds (distance) P-C4' energy: -182.083 flat angles C4'-P-C4' energy: -201.025 flat angles P-C4'-P energy: -132.739 tors. eta vs tors. theta energy: -272.834 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2828.828851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.828851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.434332 (E_RNA) where: Base-Base interactions energy: -1927.681 where: short stacking energy: -795.457 Base-Backbone interact. energy: -2.583 local terms energy: -903.170350 where: bonds (distance) C4'-P energy: -167.959 bonds (distance) P-C4' energy: -142.948 flat angles C4'-P-C4' energy: -211.343 flat angles P-C4'-P energy: -128.209 tors. eta vs tors. theta energy: -252.712 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2736.228864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.228864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.499758 (E_RNA) where: Base-Base interactions energy: -1902.455 where: short stacking energy: -767.794 Base-Backbone interact. energy: -6.441 local terms energy: -829.603338 where: bonds (distance) C4'-P energy: -140.048 bonds (distance) P-C4' energy: -153.569 flat angles C4'-P-C4' energy: -191.383 flat angles P-C4'-P energy: -114.575 tors. eta vs tors. theta energy: -230.028 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2588.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.330313 (E_RNA) where: Base-Base interactions energy: -1708.854 where: short stacking energy: -721.591 Base-Backbone interact. energy: -0.723 local terms energy: -884.753507 where: bonds (distance) C4'-P energy: -164.358 bonds (distance) P-C4' energy: -181.938 flat angles C4'-P-C4' energy: -192.805 flat angles P-C4'-P energy: -116.418 tors. eta vs tors. theta energy: -229.235 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2477.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.756359 (E_RNA) where: Base-Base interactions energy: -1687.039 where: short stacking energy: -707.239 Base-Backbone interact. energy: 0.958 local terms energy: -797.675650 where: bonds (distance) C4'-P energy: -153.202 bonds (distance) P-C4' energy: -161.203 flat angles C4'-P-C4' energy: -172.135 flat angles P-C4'-P energy: -104.158 tors. eta vs tors. theta energy: -206.978 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2315.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.417197 (E_RNA) where: Base-Base interactions energy: -1568.088 where: short stacking energy: -607.436 Base-Backbone interact. energy: -1.147 local terms energy: -755.182100 where: bonds (distance) C4'-P energy: -144.416 bonds (distance) P-C4' energy: -176.876 flat angles C4'-P-C4' energy: -162.838 flat angles P-C4'-P energy: -105.635 tors. eta vs tors. theta energy: -165.417 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2131.762476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.762476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.683265 (E_RNA) where: Base-Base interactions energy: -1437.679 where: short stacking energy: -593.932 Base-Backbone interact. energy: 8.892 local terms energy: -723.895606 where: bonds (distance) C4'-P energy: -148.880 bonds (distance) P-C4' energy: -138.827 flat angles C4'-P-C4' energy: -150.277 flat angles P-C4'-P energy: -101.967 tors. eta vs tors. theta energy: -183.946 Dist. restrs. and SS energy: 20.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1958.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.462319 (E_RNA) where: Base-Base interactions energy: -1366.214 where: short stacking energy: -592.822 Base-Backbone interact. energy: 5.080 local terms energy: -637.328608 where: bonds (distance) C4'-P energy: -150.086 bonds (distance) P-C4' energy: -125.312 flat angles C4'-P-C4' energy: -138.750 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -148.113 Dist. restrs. and SS energy: 39.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -3185.075471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.075471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.450348 (E_RNA) where: Base-Base interactions energy: -2206.863 where: short stacking energy: -925.325 Base-Backbone interact. energy: -1.191 local terms energy: -979.396348 where: bonds (distance) C4'-P energy: -163.572 bonds (distance) P-C4' energy: -167.385 flat angles C4'-P-C4' energy: -214.218 flat angles P-C4'-P energy: -152.047 tors. eta vs tors. theta energy: -282.175 Dist. restrs. and SS energy: 2.375 (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: 166 Temperature: 0.950000 Total energy: -3162.920195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.920195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.770985 (E_RNA) where: Base-Base interactions energy: -2158.794 where: short stacking energy: -920.250 Base-Backbone interact. energy: -1.453 local terms energy: -1004.524072 where: bonds (distance) C4'-P energy: -180.154 bonds (distance) P-C4' energy: -202.301 flat angles C4'-P-C4' energy: -206.042 flat angles P-C4'-P energy: -134.868 tors. eta vs tors. theta energy: -281.159 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -3004.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.171665 (E_RNA) where: Base-Base interactions energy: -2074.181 where: short stacking energy: -868.596 Base-Backbone interact. energy: -0.676 local terms energy: -933.314535 where: bonds (distance) C4'-P energy: -181.345 bonds (distance) P-C4' energy: -170.179 flat angles C4'-P-C4' energy: -199.877 flat angles P-C4'-P energy: -120.805 tors. eta vs tors. theta energy: -261.108 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2803.259520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.259520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.940554 (E_RNA) where: Base-Base interactions energy: -1953.702 where: short stacking energy: -845.363 Base-Backbone interact. energy: -5.420 local terms energy: -846.819287 where: bonds (distance) C4'-P energy: -164.514 bonds (distance) P-C4' energy: -148.798 flat angles C4'-P-C4' energy: -176.217 flat angles P-C4'-P energy: -119.446 tors. eta vs tors. theta energy: -237.845 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2729.587214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.587214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.301961 (E_RNA) where: Base-Base interactions energy: -1843.742 where: short stacking energy: -764.813 Base-Backbone interact. energy: -0.200 local terms energy: -890.360122 where: bonds (distance) C4'-P energy: -168.748 bonds (distance) P-C4' energy: -159.439 flat angles C4'-P-C4' energy: -196.374 flat angles P-C4'-P energy: -121.696 tors. eta vs tors. theta energy: -244.104 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2583.484150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.484150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.260998 (E_RNA) where: Base-Base interactions energy: -1751.207 where: short stacking energy: -741.364 Base-Backbone interact. energy: 1.211 local terms energy: -837.264993 where: bonds (distance) C4'-P energy: -157.429 bonds (distance) P-C4' energy: -147.707 flat angles C4'-P-C4' energy: -189.414 flat angles P-C4'-P energy: -110.767 tors. eta vs tors. theta energy: -231.948 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2444.093144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.093144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.404749 (E_RNA) where: Base-Base interactions energy: -1652.398 where: short stacking energy: -687.902 Base-Backbone interact. energy: -3.760 local terms energy: -793.246644 where: bonds (distance) C4'-P energy: -140.713 bonds (distance) P-C4' energy: -150.918 flat angles C4'-P-C4' energy: -184.503 flat angles P-C4'-P energy: -109.957 tors. eta vs tors. theta energy: -207.156 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2248.743227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.743227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.155228 (E_RNA) where: Base-Base interactions energy: -1561.893 where: short stacking energy: -615.419 Base-Backbone interact. energy: 2.519 local terms energy: -698.781225 where: bonds (distance) C4'-P energy: -148.259 bonds (distance) P-C4' energy: -133.478 flat angles C4'-P-C4' energy: -153.764 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -165.493 Dist. restrs. and SS energy: 9.412 (S_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: 166 Temperature: 1.300000 Total energy: -2103.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.788559 (E_RNA) where: Base-Base interactions energy: -1426.934 where: short stacking energy: -594.198 Base-Backbone interact. energy: 4.225 local terms energy: -701.078885 where: bonds (distance) C4'-P energy: -147.094 bonds (distance) P-C4' energy: -152.446 flat angles C4'-P-C4' energy: -144.256 flat angles P-C4'-P energy: -93.850 tors. eta vs tors. theta energy: -163.432 Dist. restrs. and SS energy: 20.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1993.223992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.223992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.801614 (E_RNA) where: Base-Base interactions energy: -1355.753 where: short stacking energy: -527.899 Base-Backbone interact. energy: 7.464 local terms energy: -662.512948 where: bonds (distance) C4'-P energy: -129.721 bonds (distance) P-C4' energy: -144.407 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -85.350 tors. eta vs tors. theta energy: -152.089 Dist. restrs. and SS energy: 17.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -3212.813886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.813886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.090154 (E_RNA) where: Base-Base interactions energy: -2210.970 where: short stacking energy: -882.067 Base-Backbone interact. energy: -3.311 local terms energy: -1001.808969 where: bonds (distance) C4'-P energy: -195.443 bonds (distance) P-C4' energy: -177.857 flat angles C4'-P-C4' energy: -205.113 flat angles P-C4'-P energy: -152.028 tors. eta vs tors. theta energy: -271.368 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -3136.972209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.972209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.029538 (E_RNA) where: Base-Base interactions energy: -2137.844 where: short stacking energy: -883.221 Base-Backbone interact. energy: -3.368 local terms energy: -998.817487 where: bonds (distance) C4'-P energy: -167.910 bonds (distance) P-C4' energy: -174.926 flat angles C4'-P-C4' energy: -221.596 flat angles P-C4'-P energy: -150.886 tors. eta vs tors. theta energy: -283.500 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2994.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.410683 (E_RNA) where: Base-Base interactions energy: -2066.807 where: short stacking energy: -827.322 Base-Backbone interact. energy: -3.231 local terms energy: -927.372287 where: bonds (distance) C4'-P energy: -172.554 bonds (distance) P-C4' energy: -165.286 flat angles C4'-P-C4' energy: -195.207 flat angles P-C4'-P energy: -136.450 tors. eta vs tors. theta energy: -257.876 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2805.930070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.930070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.582148 (E_RNA) where: Base-Base interactions energy: -1909.965 where: short stacking energy: -783.094 Base-Backbone interact. energy: -4.405 local terms energy: -893.211660 where: bonds (distance) C4'-P energy: -167.344 bonds (distance) P-C4' energy: -180.229 flat angles C4'-P-C4' energy: -180.110 flat angles P-C4'-P energy: -128.909 tors. eta vs tors. theta energy: -236.619 Dist. restrs. and SS energy: 1.652 (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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2774.028478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.028478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.257887 (E_RNA) where: Base-Base interactions energy: -1922.464 where: short stacking energy: -808.539 Base-Backbone interact. energy: -2.071 local terms energy: -853.723233 where: bonds (distance) C4'-P energy: -136.500 bonds (distance) P-C4' energy: -153.538 flat angles C4'-P-C4' energy: -194.518 flat angles P-C4'-P energy: -109.658 tors. eta vs tors. theta energy: -259.509 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2580.860418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.860418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.224018 (E_RNA) where: Base-Base interactions energy: -1740.871 where: short stacking energy: -770.194 Base-Backbone interact. energy: 2.518 local terms energy: -848.870198 where: bonds (distance) C4'-P energy: -156.920 bonds (distance) P-C4' energy: -166.975 flat angles C4'-P-C4' energy: -163.770 flat angles P-C4'-P energy: -115.671 tors. eta vs tors. theta energy: -245.534 Dist. restrs. and SS energy: 6.364 (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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2471.102718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.102718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.966069 (E_RNA) where: Base-Base interactions energy: -1663.832 where: short stacking energy: -695.609 Base-Backbone interact. energy: 1.165 local terms energy: -816.299175 where: bonds (distance) C4'-P energy: -165.558 bonds (distance) P-C4' energy: -152.231 flat angles C4'-P-C4' energy: -164.944 flat angles P-C4'-P energy: -126.537 tors. eta vs tors. theta energy: -207.029 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2312.217524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.321563 (E_RNA) where: Base-Base interactions energy: -1583.359 where: short stacking energy: -633.354 Base-Backbone interact. energy: -1.285 local terms energy: -745.677520 where: bonds (distance) C4'-P energy: -146.117 bonds (distance) P-C4' energy: -137.128 flat angles C4'-P-C4' energy: -159.684 flat angles P-C4'-P energy: -110.162 tors. eta vs tors. theta energy: -192.587 Dist. restrs. and SS energy: 18.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2096.195000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.195000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.314561 (E_RNA) where: Base-Base interactions energy: -1443.439 where: short stacking energy: -536.256 Base-Backbone interact. energy: 1.546 local terms energy: -675.421116 where: bonds (distance) C4'-P energy: -131.207 bonds (distance) P-C4' energy: -145.093 flat angles C4'-P-C4' energy: -137.188 flat angles P-C4'-P energy: -100.155 tors. eta vs tors. theta energy: -161.778 Dist. restrs. and SS energy: 21.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1994.659043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.659043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.284357 (E_RNA) where: Base-Base interactions energy: -1336.128 where: short stacking energy: -530.442 Base-Backbone interact. energy: -3.847 local terms energy: -677.309592 where: bonds (distance) C4'-P energy: -151.457 bonds (distance) P-C4' energy: -137.557 flat angles C4'-P-C4' energy: -155.128 flat angles P-C4'-P energy: -83.845 tors. eta vs tors. theta energy: -149.322 Dist. restrs. and SS energy: 22.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -3212.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.257158 (E_RNA) where: Base-Base interactions energy: -2229.376 where: short stacking energy: -882.879 Base-Backbone interact. energy: -3.426 local terms energy: -983.455867 where: bonds (distance) C4'-P energy: -179.349 bonds (distance) P-C4' energy: -191.686 flat angles C4'-P-C4' energy: -194.978 flat angles P-C4'-P energy: -138.591 tors. eta vs tors. theta energy: -278.852 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -3137.540604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.540604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.709035 (E_RNA) where: Base-Base interactions energy: -2140.173 where: short stacking energy: -911.141 Base-Backbone interact. energy: -8.805 local terms energy: -991.730710 where: bonds (distance) C4'-P energy: -166.462 bonds (distance) P-C4' energy: -185.736 flat angles C4'-P-C4' energy: -215.829 flat angles P-C4'-P energy: -141.611 tors. eta vs tors. theta energy: -282.093 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2988.485263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.485263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.691109 (E_RNA) where: Base-Base interactions energy: -2046.127 where: short stacking energy: -849.614 Base-Backbone interact. energy: -1.750 local terms energy: -944.814430 where: bonds (distance) C4'-P energy: -162.661 bonds (distance) P-C4' energy: -173.728 flat angles C4'-P-C4' energy: -205.320 flat angles P-C4'-P energy: -137.198 tors. eta vs tors. theta energy: -265.908 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2854.954595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.954595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.797940 (E_RNA) where: Base-Base interactions energy: -1969.221 where: short stacking energy: -824.335 Base-Backbone interact. energy: 2.411 local terms energy: -891.987747 where: bonds (distance) C4'-P energy: -143.287 bonds (distance) P-C4' energy: -178.731 flat angles C4'-P-C4' energy: -195.832 flat angles P-C4'-P energy: -111.074 tors. eta vs tors. theta energy: -263.064 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2837.651664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.651664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.153486 (E_RNA) where: Base-Base interactions energy: -1937.880 where: short stacking energy: -809.090 Base-Backbone interact. energy: 5.658 local terms energy: -908.931378 where: bonds (distance) C4'-P energy: -155.334 bonds (distance) P-C4' energy: -174.903 flat angles C4'-P-C4' energy: -205.000 flat angles P-C4'-P energy: -130.738 tors. eta vs tors. theta energy: -242.957 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2501.857846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.857846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.978846 (E_RNA) where: Base-Base interactions energy: -1663.227 where: short stacking energy: -695.798 Base-Backbone interact. energy: -1.654 local terms energy: -841.097776 where: bonds (distance) C4'-P energy: -147.710 bonds (distance) P-C4' energy: -155.252 flat angles C4'-P-C4' energy: -185.187 flat angles P-C4'-P energy: -131.306 tors. eta vs tors. theta energy: -221.643 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2518.977937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.977937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.535386 (E_RNA) where: Base-Base interactions energy: -1725.415 where: short stacking energy: -684.230 Base-Backbone interact. energy: 1.176 local terms energy: -800.295974 where: bonds (distance) C4'-P energy: -152.681 bonds (distance) P-C4' energy: -157.144 flat angles C4'-P-C4' energy: -155.990 flat angles P-C4'-P energy: -105.595 tors. eta vs tors. theta energy: -228.887 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2208.963005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.963005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.549669 (E_RNA) where: Base-Base interactions energy: -1521.909 where: short stacking energy: -618.458 Base-Backbone interact. energy: 1.674 local terms energy: -697.314287 where: bonds (distance) C4'-P energy: -122.311 bonds (distance) P-C4' energy: -126.492 flat angles C4'-P-C4' energy: -173.499 flat angles P-C4'-P energy: -82.597 tors. eta vs tors. theta energy: -192.416 Dist. restrs. and SS energy: 8.587 (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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2074.414634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.414634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.224061 (E_RNA) where: Base-Base interactions energy: -1427.829 where: short stacking energy: -561.258 Base-Backbone interact. energy: -2.647 local terms energy: -660.747561 where: bonds (distance) C4'-P energy: -151.629 bonds (distance) P-C4' energy: -108.762 flat angles C4'-P-C4' energy: -149.517 flat angles P-C4'-P energy: -81.811 tors. eta vs tors. theta energy: -169.027 Dist. restrs. and SS energy: 16.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -2024.084517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.084517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.350402 (E_RNA) where: Base-Base interactions energy: -1383.367 where: short stacking energy: -586.444 Base-Backbone interact. energy: 1.236 local terms energy: -672.219448 where: bonds (distance) C4'-P energy: -132.152 bonds (distance) P-C4' energy: -159.510 flat angles C4'-P-C4' energy: -133.707 flat angles P-C4'-P energy: -93.945 tors. eta vs tors. theta energy: -152.906 Dist. restrs. and SS energy: 30.266 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -3198.665878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.665878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.928069 (E_RNA) where: Base-Base interactions energy: -2224.010 where: short stacking energy: -886.504 Base-Backbone interact. energy: -0.264 local terms energy: -976.654677 where: bonds (distance) C4'-P energy: -173.343 bonds (distance) P-C4' energy: -192.457 flat angles C4'-P-C4' energy: -198.545 flat angles P-C4'-P energy: -131.271 tors. eta vs tors. theta energy: -281.039 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -3144.473834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.473834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.093124 (E_RNA) where: Base-Base interactions energy: -2169.645 where: short stacking energy: -929.711 Base-Backbone interact. energy: 0.535 local terms energy: -978.982559 where: bonds (distance) C4'-P energy: -169.515 bonds (distance) P-C4' energy: -181.711 flat angles C4'-P-C4' energy: -208.931 flat angles P-C4'-P energy: -134.624 tors. eta vs tors. theta energy: -284.202 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2924.975627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.975627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.250402 (E_RNA) where: Base-Base interactions energy: -1974.518 where: short stacking energy: -831.691 Base-Backbone interact. energy: -0.753 local terms energy: -952.980249 where: bonds (distance) C4'-P energy: -170.281 bonds (distance) P-C4' energy: -173.546 flat angles C4'-P-C4' energy: -202.089 flat angles P-C4'-P energy: -139.328 tors. eta vs tors. theta energy: -267.736 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2868.163492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.163492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.273289 (E_RNA) where: Base-Base interactions energy: -1953.326 where: short stacking energy: -816.793 Base-Backbone interact. energy: -0.954 local terms energy: -917.992783 where: bonds (distance) C4'-P energy: -167.333 bonds (distance) P-C4' energy: -166.584 flat angles C4'-P-C4' energy: -192.677 flat angles P-C4'-P energy: -132.581 tors. eta vs tors. theta energy: -258.819 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2720.308694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.308694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.820515 (E_RNA) where: Base-Base interactions energy: -1816.867 where: short stacking energy: -751.752 Base-Backbone interact. energy: -2.626 local terms energy: -903.328130 where: bonds (distance) C4'-P energy: -161.390 bonds (distance) P-C4' energy: -190.662 flat angles C4'-P-C4' energy: -179.577 flat angles P-C4'-P energy: -127.166 tors. eta vs tors. theta energy: -244.533 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2528.010436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.010436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.187309 (E_RNA) where: Base-Base interactions energy: -1719.426 where: short stacking energy: -743.982 Base-Backbone interact. energy: 3.502 local terms energy: -821.263504 where: bonds (distance) C4'-P energy: -145.705 bonds (distance) P-C4' energy: -158.626 flat angles C4'-P-C4' energy: -173.811 flat angles P-C4'-P energy: -122.006 tors. eta vs tors. theta energy: -221.115 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2482.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.297861 (E_RNA) where: Base-Base interactions energy: -1669.469 where: short stacking energy: -687.950 Base-Backbone interact. energy: -2.863 local terms energy: -815.965413 where: bonds (distance) C4'-P energy: -149.431 bonds (distance) P-C4' energy: -145.069 flat angles C4'-P-C4' energy: -179.668 flat angles P-C4'-P energy: -119.747 tors. eta vs tors. theta energy: -222.050 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2254.071156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.071156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.423657 (E_RNA) where: Base-Base interactions energy: -1534.916 where: short stacking energy: -643.007 Base-Backbone interact. energy: -1.348 local terms energy: -733.159931 where: bonds (distance) C4'-P energy: -139.326 bonds (distance) P-C4' energy: -141.696 flat angles C4'-P-C4' energy: -169.529 flat angles P-C4'-P energy: -92.066 tors. eta vs tors. theta energy: -190.543 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2138.299065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.299065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.302867 (E_RNA) where: Base-Base interactions energy: -1491.474 where: short stacking energy: -574.762 Base-Backbone interact. energy: -0.777 local terms energy: -657.051831 where: bonds (distance) C4'-P energy: -119.013 bonds (distance) P-C4' energy: -151.398 flat angles C4'-P-C4' energy: -134.257 flat angles P-C4'-P energy: -101.664 tors. eta vs tors. theta energy: -150.720 Dist. restrs. and SS energy: 11.004 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -2055.060973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.060973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.661021 (E_RNA) where: Base-Base interactions energy: -1397.925 where: short stacking energy: -557.068 Base-Backbone interact. energy: -1.178 local terms energy: -670.558316 where: bonds (distance) C4'-P energy: -144.131 bonds (distance) P-C4' energy: -153.041 flat angles C4'-P-C4' energy: -144.370 flat angles P-C4'-P energy: -80.397 tors. eta vs tors. theta energy: -148.619 Dist. restrs. and SS energy: 14.600 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -3208.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.598682 (E_RNA) where: Base-Base interactions energy: -2218.274 where: short stacking energy: -896.015 Base-Backbone interact. energy: -0.062 local terms energy: -994.263418 where: bonds (distance) C4'-P energy: -174.857 bonds (distance) P-C4' energy: -185.974 flat angles C4'-P-C4' energy: -211.312 flat angles P-C4'-P energy: -141.312 tors. eta vs tors. theta energy: -280.808 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -3140.538881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.538881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.113275 (E_RNA) where: Base-Base interactions energy: -2146.758 where: short stacking energy: -901.516 Base-Backbone interact. energy: -0.754 local terms energy: -994.601624 where: bonds (distance) C4'-P energy: -196.696 bonds (distance) P-C4' energy: -183.499 flat angles C4'-P-C4' energy: -204.178 flat angles P-C4'-P energy: -135.857 tors. eta vs tors. theta energy: -274.373 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2966.072847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.198137 (E_RNA) where: Base-Base interactions energy: -2047.931 where: short stacking energy: -842.880 Base-Backbone interact. energy: -4.119 local terms energy: -917.148056 where: bonds (distance) C4'-P energy: -159.104 bonds (distance) P-C4' energy: -166.123 flat angles C4'-P-C4' energy: -204.135 flat angles P-C4'-P energy: -127.829 tors. eta vs tors. theta energy: -259.957 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2810.364267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.348264 (E_RNA) where: Base-Base interactions energy: -1901.329 where: short stacking energy: -799.046 Base-Backbone interact. energy: -1.651 local terms energy: -910.368742 where: bonds (distance) C4'-P energy: -146.272 bonds (distance) P-C4' energy: -171.002 flat angles C4'-P-C4' energy: -202.064 flat angles P-C4'-P energy: -130.297 tors. eta vs tors. theta energy: -260.734 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2708.553776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.553776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.116010 (E_RNA) where: Base-Base interactions energy: -1836.263 where: short stacking energy: -753.253 Base-Backbone interact. energy: -2.324 local terms energy: -873.529321 where: bonds (distance) C4'-P energy: -164.094 bonds (distance) P-C4' energy: -167.220 flat angles C4'-P-C4' energy: -179.616 flat angles P-C4'-P energy: -117.994 tors. eta vs tors. theta energy: -244.605 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2534.059699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.059699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.259507 (E_RNA) where: Base-Base interactions energy: -1691.556 where: short stacking energy: -732.979 Base-Backbone interact. energy: 2.301 local terms energy: -853.003736 where: bonds (distance) C4'-P energy: -155.693 bonds (distance) P-C4' energy: -157.121 flat angles C4'-P-C4' energy: -184.779 flat angles P-C4'-P energy: -125.747 tors. eta vs tors. theta energy: -229.663 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2439.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.837221 (E_RNA) where: Base-Base interactions energy: -1691.865 where: short stacking energy: -710.657 Base-Backbone interact. energy: -1.838 local terms energy: -755.133821 where: bonds (distance) C4'-P energy: -146.288 bonds (distance) P-C4' energy: -152.872 flat angles C4'-P-C4' energy: -152.161 flat angles P-C4'-P energy: -94.917 tors. eta vs tors. theta energy: -208.895 Dist. restrs. and SS energy: 9.529 (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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2346.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.476841 (E_RNA) where: Base-Base interactions energy: -1574.409 where: short stacking energy: -643.930 Base-Backbone interact. energy: -3.990 local terms energy: -788.077430 where: bonds (distance) C4'-P energy: -146.734 bonds (distance) P-C4' energy: -150.650 flat angles C4'-P-C4' energy: -189.364 flat angles P-C4'-P energy: -108.212 tors. eta vs tors. theta energy: -193.117 Dist. restrs. and SS energy: 20.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2149.762403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.762403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.216287 (E_RNA) where: Base-Base interactions energy: -1470.472 where: short stacking energy: -610.506 Base-Backbone interact. energy: -1.931 local terms energy: -698.813351 where: bonds (distance) C4'-P energy: -144.412 bonds (distance) P-C4' energy: -144.073 flat angles C4'-P-C4' energy: -159.698 flat angles P-C4'-P energy: -81.476 tors. eta vs tors. theta energy: -169.154 Dist. restrs. and SS energy: 21.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1996.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.731373 (E_RNA) where: Base-Base interactions energy: -1384.327 where: short stacking energy: -534.538 Base-Backbone interact. energy: 3.254 local terms energy: -631.658681 where: bonds (distance) C4'-P energy: -132.379 bonds (distance) P-C4' energy: -113.086 flat angles C4'-P-C4' energy: -166.935 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -134.350 Dist. restrs. and SS energy: 16.536 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -3205.857515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.857515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.504131 (E_RNA) where: Base-Base interactions energy: -2228.474 where: short stacking energy: -898.471 Base-Backbone interact. energy: -2.670 local terms energy: -977.360564 where: bonds (distance) C4'-P energy: -177.143 bonds (distance) P-C4' energy: -173.137 flat angles C4'-P-C4' energy: -221.020 flat angles P-C4'-P energy: -133.025 tors. eta vs tors. theta energy: -273.036 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -3133.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.411730 (E_RNA) where: Base-Base interactions energy: -2140.429 where: short stacking energy: -882.993 Base-Backbone interact. energy: -1.839 local terms energy: -994.144057 where: bonds (distance) C4'-P energy: -183.700 bonds (distance) P-C4' energy: -175.483 flat angles C4'-P-C4' energy: -187.157 flat angles P-C4'-P energy: -156.394 tors. eta vs tors. theta energy: -291.409 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2969.774026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.774026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.573458 (E_RNA) where: Base-Base interactions energy: -2022.165 where: short stacking energy: -857.475 Base-Backbone interact. energy: -2.627 local terms energy: -948.782171 where: bonds (distance) C4'-P energy: -160.893 bonds (distance) P-C4' energy: -182.863 flat angles C4'-P-C4' energy: -199.968 flat angles P-C4'-P energy: -125.287 tors. eta vs tors. theta energy: -279.771 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2792.447607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.447607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.243302 (E_RNA) where: Base-Base interactions energy: -1877.829 where: short stacking energy: -802.802 Base-Backbone interact. energy: 0.714 local terms energy: -917.127888 where: bonds (distance) C4'-P energy: -179.372 bonds (distance) P-C4' energy: -169.503 flat angles C4'-P-C4' energy: -184.642 flat angles P-C4'-P energy: -125.143 tors. eta vs tors. theta energy: -258.469 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2722.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.952413 (E_RNA) where: Base-Base interactions energy: -1849.711 where: short stacking energy: -782.086 Base-Backbone interact. energy: -1.709 local terms energy: -873.533216 where: bonds (distance) C4'-P energy: -133.686 bonds (distance) P-C4' energy: -164.719 flat angles C4'-P-C4' energy: -204.995 flat angles P-C4'-P energy: -120.189 tors. eta vs tors. theta energy: -249.944 Dist. restrs. and SS energy: 2.487 (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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2486.630427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.630427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.972169 (E_RNA) where: Base-Base interactions energy: -1667.337 where: short stacking energy: -703.769 Base-Backbone interact. energy: -1.517 local terms energy: -821.118114 where: bonds (distance) C4'-P energy: -159.821 bonds (distance) P-C4' energy: -172.944 flat angles C4'-P-C4' energy: -181.851 flat angles P-C4'-P energy: -96.280 tors. eta vs tors. theta energy: -210.222 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2440.846119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.846119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.908940 (E_RNA) where: Base-Base interactions energy: -1647.642 where: short stacking energy: -700.927 Base-Backbone interact. energy: -0.740 local terms energy: -799.527043 where: bonds (distance) C4'-P energy: -136.565 bonds (distance) P-C4' energy: -168.158 flat angles C4'-P-C4' energy: -179.072 flat angles P-C4'-P energy: -95.123 tors. eta vs tors. theta energy: -220.608 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2225.444056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.444056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.710947 (E_RNA) where: Base-Base interactions energy: -1499.381 where: short stacking energy: -601.213 Base-Backbone interact. energy: -2.454 local terms energy: -743.875650 where: bonds (distance) C4'-P energy: -161.716 bonds (distance) P-C4' energy: -136.264 flat angles C4'-P-C4' energy: -172.109 flat angles P-C4'-P energy: -87.953 tors. eta vs tors. theta energy: -185.834 Dist. restrs. and SS energy: 20.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2142.924918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.924918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.336942 (E_RNA) where: Base-Base interactions energy: -1486.681 where: short stacking energy: -574.148 Base-Backbone interact. energy: 6.865 local terms energy: -678.520731 where: bonds (distance) C4'-P energy: -130.854 bonds (distance) P-C4' energy: -148.918 flat angles C4'-P-C4' energy: -159.539 flat angles P-C4'-P energy: -86.329 tors. eta vs tors. theta energy: -152.880 Dist. restrs. and SS energy: 15.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -2013.450700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.368884 (E_RNA) where: Base-Base interactions energy: -1366.934 where: short stacking energy: -544.143 Base-Backbone interact. energy: 2.172 local terms energy: -665.606939 where: bonds (distance) C4'-P energy: -140.467 bonds (distance) P-C4' energy: -135.500 flat angles C4'-P-C4' energy: -145.316 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -155.940 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -3232.391851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.391851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.324252 (E_RNA) where: Base-Base interactions energy: -2245.584 where: short stacking energy: -903.746 Base-Backbone interact. energy: -2.333 local terms energy: -987.407027 where: bonds (distance) C4'-P energy: -181.036 bonds (distance) P-C4' energy: -180.203 flat angles C4'-P-C4' energy: -198.408 flat angles P-C4'-P energy: -158.401 tors. eta vs tors. theta energy: -269.359 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -3143.070810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.070810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.928892 (E_RNA) where: Base-Base interactions energy: -2142.688 where: short stacking energy: -859.499 Base-Backbone interact. energy: 1.533 local terms energy: -1005.774583 where: bonds (distance) C4'-P energy: -175.603 bonds (distance) P-C4' energy: -200.224 flat angles C4'-P-C4' energy: -207.230 flat angles P-C4'-P energy: -145.209 tors. eta vs tors. theta energy: -277.508 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -3007.916500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.916500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.348314 (E_RNA) where: Base-Base interactions energy: -2042.672 where: short stacking energy: -875.722 Base-Backbone interact. energy: -3.468 local terms energy: -965.208529 where: bonds (distance) C4'-P energy: -185.661 bonds (distance) P-C4' energy: -161.880 flat angles C4'-P-C4' energy: -210.090 flat angles P-C4'-P energy: -140.744 tors. eta vs tors. theta energy: -266.833 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2779.992284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.992284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.131931 (E_RNA) where: Base-Base interactions energy: -1899.906 where: short stacking energy: -768.807 Base-Backbone interact. energy: 1.166 local terms energy: -884.391942 where: bonds (distance) C4'-P energy: -170.381 bonds (distance) P-C4' energy: -165.052 flat angles C4'-P-C4' energy: -194.759 flat angles P-C4'-P energy: -127.156 tors. eta vs tors. theta energy: -227.044 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2702.936130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.799192 (E_RNA) where: Base-Base interactions energy: -1811.629 where: short stacking energy: -786.862 Base-Backbone interact. energy: -1.709 local terms energy: -893.460881 where: bonds (distance) C4'-P energy: -168.435 bonds (distance) P-C4' energy: -175.600 flat angles C4'-P-C4' energy: -173.002 flat angles P-C4'-P energy: -121.810 tors. eta vs tors. theta energy: -254.614 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2487.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.905088 (E_RNA) where: Base-Base interactions energy: -1693.586 where: short stacking energy: -707.688 Base-Backbone interact. energy: -1.098 local terms energy: -796.221429 where: bonds (distance) C4'-P energy: -141.427 bonds (distance) P-C4' energy: -150.470 flat angles C4'-P-C4' energy: -167.379 flat angles P-C4'-P energy: -111.807 tors. eta vs tors. theta energy: -225.138 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2432.773259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.773259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.206944 (E_RNA) where: Base-Base interactions energy: -1631.529 where: short stacking energy: -677.490 Base-Backbone interact. energy: 3.488 local terms energy: -816.166412 where: bonds (distance) C4'-P energy: -157.470 bonds (distance) P-C4' energy: -157.890 flat angles C4'-P-C4' energy: -177.473 flat angles P-C4'-P energy: -102.358 tors. eta vs tors. theta energy: -220.974 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2293.470521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.470521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.375643 (E_RNA) where: Base-Base interactions energy: -1594.049 where: short stacking energy: -629.843 Base-Backbone interact. energy: -2.109 local terms energy: -716.218436 where: bonds (distance) C4'-P energy: -130.923 bonds (distance) P-C4' energy: -149.728 flat angles C4'-P-C4' energy: -133.189 flat angles P-C4'-P energy: -110.257 tors. eta vs tors. theta energy: -192.121 Dist. restrs. and SS energy: 18.905 (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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2107.072679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.072679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.922622 (E_RNA) where: Base-Base interactions energy: -1459.435 where: short stacking energy: -586.663 Base-Backbone interact. energy: -2.645 local terms energy: -664.843297 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -113.431 flat angles C4'-P-C4' energy: -161.549 flat angles P-C4'-P energy: -106.316 tors. eta vs tors. theta energy: -153.605 Dist. restrs. and SS energy: 19.850 (S_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: 172 Temperature: 1.350000 Total energy: -1927.745174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.745174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.936111 (E_RNA) where: Base-Base interactions energy: -1317.181 where: short stacking energy: -500.666 Base-Backbone interact. energy: -3.455 local terms energy: -629.300003 where: bonds (distance) C4'-P energy: -130.896 bonds (distance) P-C4' energy: -144.701 flat angles C4'-P-C4' energy: -144.865 flat angles P-C4'-P energy: -93.567 tors. eta vs tors. theta energy: -115.271 Dist. restrs. and SS energy: 22.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -3216.467509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.467509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.964665 (E_RNA) where: Base-Base interactions energy: -2220.861 where: short stacking energy: -913.605 Base-Backbone interact. energy: 1.589 local terms energy: -1000.693349 where: bonds (distance) C4'-P energy: -177.543 bonds (distance) P-C4' energy: -181.210 flat angles C4'-P-C4' energy: -208.895 flat angles P-C4'-P energy: -155.258 tors. eta vs tors. theta energy: -277.789 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -3128.648196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.648196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.870635 (E_RNA) where: Base-Base interactions energy: -2201.733 where: short stacking energy: -892.773 Base-Backbone interact. energy: 4.326 local terms energy: -935.463300 where: bonds (distance) C4'-P energy: -171.697 bonds (distance) P-C4' energy: -162.077 flat angles C4'-P-C4' energy: -194.555 flat angles P-C4'-P energy: -111.658 tors. eta vs tors. theta energy: -295.475 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -3022.834581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.834581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.731744 (E_RNA) where: Base-Base interactions energy: -2086.845 where: short stacking energy: -846.701 Base-Backbone interact. energy: -2.687 local terms energy: -936.200478 where: bonds (distance) C4'-P energy: -175.474 bonds (distance) P-C4' energy: -187.570 flat angles C4'-P-C4' energy: -191.858 flat angles P-C4'-P energy: -118.980 tors. eta vs tors. theta energy: -262.318 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2823.604895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.604895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.854289 (E_RNA) where: Base-Base interactions energy: -1928.653 where: short stacking energy: -790.570 Base-Backbone interact. energy: -4.918 local terms energy: -893.282657 where: bonds (distance) C4'-P energy: -158.251 bonds (distance) P-C4' energy: -169.504 flat angles C4'-P-C4' energy: -182.181 flat angles P-C4'-P energy: -136.795 tors. eta vs tors. theta energy: -246.551 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2706.323345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.323345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.856925 (E_RNA) where: Base-Base interactions energy: -1855.456 where: short stacking energy: -767.344 Base-Backbone interact. energy: -3.615 local terms energy: -850.786728 where: bonds (distance) C4'-P energy: -150.243 bonds (distance) P-C4' energy: -166.469 flat angles C4'-P-C4' energy: -188.221 flat angles P-C4'-P energy: -121.963 tors. eta vs tors. theta energy: -223.890 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2528.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.124211 (E_RNA) where: Base-Base interactions energy: -1709.901 where: short stacking energy: -705.226 Base-Backbone interact. energy: 3.647 local terms energy: -831.869974 where: bonds (distance) C4'-P energy: -158.805 bonds (distance) P-C4' energy: -167.737 flat angles C4'-P-C4' energy: -171.977 flat angles P-C4'-P energy: -115.551 tors. eta vs tors. theta energy: -217.799 Dist. restrs. and SS energy: 9.318 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2456.400614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.400614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.333378 (E_RNA) where: Base-Base interactions energy: -1642.151 where: short stacking energy: -687.863 Base-Backbone interact. energy: -1.861 local terms energy: -817.321921 where: bonds (distance) C4'-P energy: -143.019 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -175.506 flat angles P-C4'-P energy: -135.566 tors. eta vs tors. theta energy: -217.453 Dist. restrs. and SS energy: 4.933 (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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2278.660827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.660827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.551069 (E_RNA) where: Base-Base interactions energy: -1591.864 where: short stacking energy: -636.112 Base-Backbone interact. energy: 1.514 local terms energy: -715.201982 where: bonds (distance) C4'-P energy: -119.895 bonds (distance) P-C4' energy: -164.050 flat angles C4'-P-C4' energy: -160.950 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -177.521 Dist. restrs. and SS energy: 26.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2039.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.379188 (E_RNA) where: Base-Base interactions energy: -1411.238 where: short stacking energy: -566.055 Base-Backbone interact. energy: 0.690 local terms energy: -646.831882 where: bonds (distance) C4'-P energy: -133.530 bonds (distance) P-C4' energy: -151.475 flat angles C4'-P-C4' energy: -143.303 flat angles P-C4'-P energy: -89.710 tors. eta vs tors. theta energy: -128.814 Dist. restrs. and SS energy: 17.384 (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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1974.905407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.905407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.719534 (E_RNA) where: Base-Base interactions energy: -1383.619 where: short stacking energy: -514.475 Base-Backbone interact. energy: -1.679 local terms energy: -607.421191 where: bonds (distance) C4'-P energy: -128.257 bonds (distance) P-C4' energy: -128.621 flat angles C4'-P-C4' energy: -150.246 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -138.034 Dist. restrs. and SS energy: 17.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -3241.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.476372 (E_RNA) where: Base-Base interactions energy: -2238.959 where: short stacking energy: -904.639 Base-Backbone interact. energy: -4.015 local terms energy: -1001.502096 where: bonds (distance) C4'-P energy: -175.973 bonds (distance) P-C4' energy: -179.158 flat angles C4'-P-C4' energy: -208.509 flat angles P-C4'-P energy: -148.275 tors. eta vs tors. theta energy: -289.588 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -3136.201896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.201896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.769821 (E_RNA) where: Base-Base interactions energy: -2189.019 where: short stacking energy: -908.908 Base-Backbone interact. energy: 2.378 local terms energy: -952.128665 where: bonds (distance) C4'-P energy: -177.092 bonds (distance) P-C4' energy: -179.295 flat angles C4'-P-C4' energy: -194.712 flat angles P-C4'-P energy: -119.895 tors. eta vs tors. theta energy: -281.135 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2928.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.591448 (E_RNA) where: Base-Base interactions energy: -2000.128 where: short stacking energy: -846.258 Base-Backbone interact. energy: -2.605 local terms energy: -929.859280 where: bonds (distance) C4'-P energy: -168.847 bonds (distance) P-C4' energy: -160.031 flat angles C4'-P-C4' energy: -195.920 flat angles P-C4'-P energy: -135.550 tors. eta vs tors. theta energy: -269.512 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2862.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.606998 (E_RNA) where: Base-Base interactions energy: -1972.034 where: short stacking energy: -822.205 Base-Backbone interact. energy: -1.805 local terms energy: -891.767587 where: bonds (distance) C4'-P energy: -149.986 bonds (distance) P-C4' energy: -170.477 flat angles C4'-P-C4' energy: -190.813 flat angles P-C4'-P energy: -133.209 tors. eta vs tors. theta energy: -247.282 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2687.171773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.171773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.329753 (E_RNA) where: Base-Base interactions energy: -1837.527 where: short stacking energy: -771.466 Base-Backbone interact. energy: 1.359 local terms energy: -856.161506 where: bonds (distance) C4'-P energy: -152.967 bonds (distance) P-C4' energy: -162.259 flat angles C4'-P-C4' energy: -175.549 flat angles P-C4'-P energy: -114.601 tors. eta vs tors. theta energy: -250.785 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2563.670188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.670188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.360211 (E_RNA) where: Base-Base interactions energy: -1738.591 where: short stacking energy: -752.376 Base-Backbone interact. energy: -4.402 local terms energy: -824.366825 where: bonds (distance) C4'-P energy: -151.367 bonds (distance) P-C4' energy: -167.712 flat angles C4'-P-C4' energy: -177.500 flat angles P-C4'-P energy: -100.753 tors. eta vs tors. theta energy: -227.036 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2491.870501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.870501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.975733 (E_RNA) where: Base-Base interactions energy: -1681.711 where: short stacking energy: -701.379 Base-Backbone interact. energy: 0.501 local terms energy: -814.765280 where: bonds (distance) C4'-P energy: -159.491 bonds (distance) P-C4' energy: -153.359 flat angles C4'-P-C4' energy: -166.213 flat angles P-C4'-P energy: -116.686 tors. eta vs tors. theta energy: -219.017 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2298.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.865583 (E_RNA) where: Base-Base interactions energy: -1554.566 where: short stacking energy: -624.333 Base-Backbone interact. energy: 0.799 local terms energy: -761.098109 where: bonds (distance) C4'-P energy: -143.669 bonds (distance) P-C4' energy: -138.425 flat angles C4'-P-C4' energy: -161.430 flat angles P-C4'-P energy: -114.971 tors. eta vs tors. theta energy: -202.603 Dist. restrs. and SS energy: 15.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2062.056465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.056465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.116568 (E_RNA) where: Base-Base interactions energy: -1395.355 where: short stacking energy: -557.744 Base-Backbone interact. energy: 3.052 local terms energy: -678.813838 where: bonds (distance) C4'-P energy: -142.987 bonds (distance) P-C4' energy: -146.532 flat angles C4'-P-C4' energy: -142.170 flat angles P-C4'-P energy: -88.630 tors. eta vs tors. theta energy: -158.496 Dist. restrs. and SS energy: 9.060 (S_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: 174 Temperature: 1.350000 Total energy: -1922.829079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.531126 (E_RNA) where: Base-Base interactions energy: -1288.360 where: short stacking energy: -515.620 Base-Backbone interact. energy: 0.219 local terms energy: -655.389565 where: bonds (distance) C4'-P energy: -142.856 bonds (distance) P-C4' energy: -154.805 flat angles C4'-P-C4' energy: -143.343 flat angles P-C4'-P energy: -82.696 tors. eta vs tors. theta energy: -131.689 Dist. restrs. and SS energy: 20.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -3227.891587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.891587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3232.006080 (E_RNA) where: Base-Base interactions energy: -2240.970 where: short stacking energy: -882.201 Base-Backbone interact. energy: 0.360 local terms energy: -991.395705 where: bonds (distance) C4'-P energy: -187.760 bonds (distance) P-C4' energy: -180.606 flat angles C4'-P-C4' energy: -207.672 flat angles P-C4'-P energy: -135.624 tors. eta vs tors. theta energy: -279.733 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -3123.765471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.765471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.983594 (E_RNA) where: Base-Base interactions energy: -2188.171 where: short stacking energy: -894.128 Base-Backbone interact. energy: -3.298 local terms energy: -935.514449 where: bonds (distance) C4'-P energy: -152.927 bonds (distance) P-C4' energy: -175.286 flat angles C4'-P-C4' energy: -198.920 flat angles P-C4'-P energy: -136.630 tors. eta vs tors. theta energy: -271.752 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -3025.688841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.688841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.925430 (E_RNA) where: Base-Base interactions energy: -2085.145 where: short stacking energy: -856.113 Base-Backbone interact. energy: 6.615 local terms energy: -953.395001 where: bonds (distance) C4'-P energy: -152.563 bonds (distance) P-C4' energy: -184.968 flat angles C4'-P-C4' energy: -210.315 flat angles P-C4'-P energy: -135.924 tors. eta vs tors. theta energy: -269.625 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2858.697257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.697257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.329251 (E_RNA) where: Base-Base interactions energy: -1972.181 where: short stacking energy: -819.363 Base-Backbone interact. energy: -2.443 local terms energy: -886.704416 where: bonds (distance) C4'-P energy: -157.659 bonds (distance) P-C4' energy: -161.561 flat angles C4'-P-C4' energy: -176.829 flat angles P-C4'-P energy: -128.168 tors. eta vs tors. theta energy: -262.487 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2736.753200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.753200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.785717 (E_RNA) where: Base-Base interactions energy: -1882.220 where: short stacking energy: -774.117 Base-Backbone interact. energy: 1.929 local terms energy: -864.495430 where: bonds (distance) C4'-P energy: -179.025 bonds (distance) P-C4' energy: -138.341 flat angles C4'-P-C4' energy: -196.323 flat angles P-C4'-P energy: -115.899 tors. eta vs tors. theta energy: -234.908 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2528.957672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.957672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.459651 (E_RNA) where: Base-Base interactions energy: -1707.741 where: short stacking energy: -720.965 Base-Backbone interact. energy: -4.878 local terms energy: -825.840668 where: bonds (distance) C4'-P energy: -160.247 bonds (distance) P-C4' energy: -151.714 flat angles C4'-P-C4' energy: -185.174 flat angles P-C4'-P energy: -121.648 tors. eta vs tors. theta energy: -207.059 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2471.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.569826 (E_RNA) where: Base-Base interactions energy: -1680.473 where: short stacking energy: -711.667 Base-Backbone interact. energy: 5.968 local terms energy: -802.065398 where: bonds (distance) C4'-P energy: -160.032 bonds (distance) P-C4' energy: -152.755 flat angles C4'-P-C4' energy: -177.046 flat angles P-C4'-P energy: -105.572 tors. eta vs tors. theta energy: -206.662 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2319.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.987550 (E_RNA) where: Base-Base interactions energy: -1600.359 where: short stacking energy: -654.857 Base-Backbone interact. energy: -2.069 local terms energy: -729.559424 where: bonds (distance) C4'-P energy: -149.298 bonds (distance) P-C4' energy: -160.328 flat angles C4'-P-C4' energy: -152.700 flat angles P-C4'-P energy: -81.868 tors. eta vs tors. theta energy: -185.366 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2078.747538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.747538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.092236 (E_RNA) where: Base-Base interactions energy: -1397.095 where: short stacking energy: -541.589 Base-Backbone interact. energy: 14.844 local terms energy: -713.841134 where: bonds (distance) C4'-P energy: -155.412 bonds (distance) P-C4' energy: -153.959 flat angles C4'-P-C4' energy: -166.838 flat angles P-C4'-P energy: -90.742 tors. eta vs tors. theta energy: -146.890 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1979.978154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.978154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.203283 (E_RNA) where: Base-Base interactions energy: -1354.061 where: short stacking energy: -518.260 Base-Backbone interact. energy: -1.052 local terms energy: -647.089971 where: bonds (distance) C4'-P energy: -131.865 bonds (distance) P-C4' energy: -135.750 flat angles C4'-P-C4' energy: -147.400 flat angles P-C4'-P energy: -98.343 tors. eta vs tors. theta energy: -133.732 Dist. restrs. and SS energy: 22.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -3234.253931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.253931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.911222 (E_RNA) where: Base-Base interactions energy: -2217.368 where: short stacking energy: -919.937 Base-Backbone interact. energy: -1.689 local terms energy: -1018.854657 where: bonds (distance) C4'-P energy: -187.363 bonds (distance) P-C4' energy: -179.015 flat angles C4'-P-C4' energy: -212.944 flat angles P-C4'-P energy: -152.059 tors. eta vs tors. theta energy: -287.473 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -3116.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.053150 (E_RNA) where: Base-Base interactions energy: -2112.308 where: short stacking energy: -895.802 Base-Backbone interact. energy: 0.070 local terms energy: -1008.814453 where: bonds (distance) C4'-P energy: -173.569 bonds (distance) P-C4' energy: -188.764 flat angles C4'-P-C4' energy: -219.508 flat angles P-C4'-P energy: -137.194 tors. eta vs tors. theta energy: -289.779 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -3002.805920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.805920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.040451 (E_RNA) where: Base-Base interactions energy: -2055.583 where: short stacking energy: -889.902 Base-Backbone interact. energy: 2.202 local terms energy: -954.659203 where: bonds (distance) C4'-P energy: -157.605 bonds (distance) P-C4' energy: -186.994 flat angles C4'-P-C4' energy: -190.542 flat angles P-C4'-P energy: -138.048 tors. eta vs tors. theta energy: -281.470 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2851.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.285931 (E_RNA) where: Base-Base interactions energy: -1971.311 where: short stacking energy: -798.762 Base-Backbone interact. energy: -1.213 local terms energy: -881.761981 where: bonds (distance) C4'-P energy: -154.156 bonds (distance) P-C4' energy: -154.278 flat angles C4'-P-C4' energy: -199.686 flat angles P-C4'-P energy: -131.711 tors. eta vs tors. theta energy: -241.931 Dist. restrs. and SS energy: 2.887 (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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2754.024912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.024912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.601225 (E_RNA) where: Base-Base interactions energy: -1884.387 where: short stacking energy: -775.061 Base-Backbone interact. energy: -1.965 local terms energy: -874.249083 where: bonds (distance) C4'-P energy: -150.380 bonds (distance) P-C4' energy: -155.612 flat angles C4'-P-C4' energy: -195.538 flat angles P-C4'-P energy: -101.709 tors. eta vs tors. theta energy: -271.010 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2572.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.850638 (E_RNA) where: Base-Base interactions energy: -1744.416 where: short stacking energy: -714.120 Base-Backbone interact. energy: -0.247 local terms energy: -832.187528 where: bonds (distance) C4'-P energy: -154.974 bonds (distance) P-C4' energy: -165.384 flat angles C4'-P-C4' energy: -174.913 flat angles P-C4'-P energy: -114.319 tors. eta vs tors. theta energy: -222.598 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2427.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.766646 (E_RNA) where: Base-Base interactions energy: -1612.034 where: short stacking energy: -649.826 Base-Backbone interact. energy: -3.546 local terms energy: -819.187199 where: bonds (distance) C4'-P energy: -150.884 bonds (distance) P-C4' energy: -158.549 flat angles C4'-P-C4' energy: -180.526 flat angles P-C4'-P energy: -126.536 tors. eta vs tors. theta energy: -202.691 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2300.510804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.510804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.803244 (E_RNA) where: Base-Base interactions energy: -1541.721 where: short stacking energy: -624.030 Base-Backbone interact. energy: -0.571 local terms energy: -778.511273 where: bonds (distance) C4'-P energy: -171.130 bonds (distance) P-C4' energy: -156.468 flat angles C4'-P-C4' energy: -165.815 flat angles P-C4'-P energy: -95.580 tors. eta vs tors. theta energy: -189.518 Dist. restrs. and SS energy: 20.292 (S_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: 176 Temperature: 1.300000 Total energy: -2151.348718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.348718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.049777 (E_RNA) where: Base-Base interactions energy: -1468.488 where: short stacking energy: -616.210 Base-Backbone interact. energy: 8.612 local terms energy: -710.173504 where: bonds (distance) C4'-P energy: -107.029 bonds (distance) P-C4' energy: -160.355 flat angles C4'-P-C4' energy: -174.511 flat angles P-C4'-P energy: -84.665 tors. eta vs tors. theta energy: -183.613 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1977.610047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.610047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.871016 (E_RNA) where: Base-Base interactions energy: -1360.644 where: short stacking energy: -535.329 Base-Backbone interact. energy: 0.210 local terms energy: -638.437456 where: bonds (distance) C4'-P energy: -135.213 bonds (distance) P-C4' energy: -131.770 flat angles C4'-P-C4' energy: -150.137 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -143.027 Dist. restrs. and SS energy: 21.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -3237.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.343620 (E_RNA) where: Base-Base interactions energy: -2223.958 where: short stacking energy: -912.286 Base-Backbone interact. energy: -2.029 local terms energy: -1014.357263 where: bonds (distance) C4'-P energy: -165.217 bonds (distance) P-C4' energy: -199.828 flat angles C4'-P-C4' energy: -222.221 flat angles P-C4'-P energy: -134.303 tors. eta vs tors. theta energy: -292.788 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -3133.408542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.408542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.383105 (E_RNA) where: Base-Base interactions energy: -2161.255 where: short stacking energy: -899.682 Base-Backbone interact. energy: -1.934 local terms energy: -973.194393 where: bonds (distance) C4'-P energy: -155.806 bonds (distance) P-C4' energy: -171.458 flat angles C4'-P-C4' energy: -218.101 flat angles P-C4'-P energy: -141.500 tors. eta vs tors. theta energy: -286.329 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -3000.523878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.523878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.792847 (E_RNA) where: Base-Base interactions energy: -2022.896 where: short stacking energy: -875.306 Base-Backbone interact. energy: -2.230 local terms energy: -980.666507 where: bonds (distance) C4'-P energy: -168.736 bonds (distance) P-C4' energy: -185.229 flat angles C4'-P-C4' energy: -197.792 flat angles P-C4'-P energy: -152.215 tors. eta vs tors. theta energy: -276.694 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2837.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.927045 (E_RNA) where: Base-Base interactions energy: -1944.879 where: short stacking energy: -802.010 Base-Backbone interact. energy: -1.279 local terms energy: -894.769294 where: bonds (distance) C4'-P energy: -161.196 bonds (distance) P-C4' energy: -164.494 flat angles C4'-P-C4' energy: -194.182 flat angles P-C4'-P energy: -123.415 tors. eta vs tors. theta energy: -251.482 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2742.037497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.037497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.697097 (E_RNA) where: Base-Base interactions energy: -1894.794 where: short stacking energy: -771.806 Base-Backbone interact. energy: -3.178 local terms energy: -850.725551 where: bonds (distance) C4'-P energy: -147.674 bonds (distance) P-C4' energy: -160.981 flat angles C4'-P-C4' energy: -185.054 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -243.015 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2609.545461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.545461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.127226 (E_RNA) where: Base-Base interactions energy: -1744.853 where: short stacking energy: -722.330 Base-Backbone interact. energy: 1.421 local terms energy: -872.694831 where: bonds (distance) C4'-P energy: -157.233 bonds (distance) P-C4' energy: -175.022 flat angles C4'-P-C4' energy: -167.394 flat angles P-C4'-P energy: -128.689 tors. eta vs tors. theta energy: -244.357 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2510.866483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.248158 (E_RNA) where: Base-Base interactions energy: -1704.338 where: short stacking energy: -707.331 Base-Backbone interact. energy: -2.237 local terms energy: -810.673059 where: bonds (distance) C4'-P energy: -128.641 bonds (distance) P-C4' energy: -152.401 flat angles C4'-P-C4' energy: -180.616 flat angles P-C4'-P energy: -114.427 tors. eta vs tors. theta energy: -234.587 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2149.821585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.821585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.044762 (E_RNA) where: Base-Base interactions energy: -1471.340 where: short stacking energy: -574.668 Base-Backbone interact. energy: 1.345 local terms energy: -694.049910 where: bonds (distance) C4'-P energy: -152.466 bonds (distance) P-C4' energy: -149.908 flat angles C4'-P-C4' energy: -142.825 flat angles P-C4'-P energy: -80.307 tors. eta vs tors. theta energy: -168.544 Dist. restrs. and SS energy: 14.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2152.631491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.960143 (E_RNA) where: Base-Base interactions energy: -1455.771 where: short stacking energy: -592.721 Base-Backbone interact. energy: 0.235 local terms energy: -709.424480 where: bonds (distance) C4'-P energy: -150.148 bonds (distance) P-C4' energy: -133.226 flat angles C4'-P-C4' energy: -160.035 flat angles P-C4'-P energy: -99.577 tors. eta vs tors. theta energy: -166.439 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1916.892193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.892193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.365238 (E_RNA) where: Base-Base interactions energy: -1318.844 where: short stacking energy: -529.716 Base-Backbone interact. energy: 7.249 local terms energy: -627.769755 where: bonds (distance) C4'-P energy: -115.576 bonds (distance) P-C4' energy: -122.960 flat angles C4'-P-C4' energy: -167.341 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -137.660 Dist. restrs. and SS energy: 22.473 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -3232.962587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.962587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3234.940538 (E_RNA) where: Base-Base interactions energy: -2234.050 where: short stacking energy: -901.875 Base-Backbone interact. energy: 0.334 local terms energy: -1001.224306 where: bonds (distance) C4'-P energy: -175.823 bonds (distance) P-C4' energy: -182.718 flat angles C4'-P-C4' energy: -214.057 flat angles P-C4'-P energy: -136.032 tors. eta vs tors. theta energy: -292.593 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -3101.710944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.710944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.923501 (E_RNA) where: Base-Base interactions energy: -2162.592 where: short stacking energy: -884.913 Base-Backbone interact. energy: -2.230 local terms energy: -941.101792 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -174.599 flat angles C4'-P-C4' energy: -203.679 flat angles P-C4'-P energy: -129.441 tors. eta vs tors. theta energy: -286.485 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2979.477162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.477162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.784689 (E_RNA) where: Base-Base interactions energy: -2035.236 where: short stacking energy: -853.940 Base-Backbone interact. energy: -2.935 local terms energy: -945.613224 where: bonds (distance) C4'-P energy: -153.919 bonds (distance) P-C4' energy: -175.556 flat angles C4'-P-C4' energy: -205.719 flat angles P-C4'-P energy: -138.780 tors. eta vs tors. theta energy: -271.639 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2850.467484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.467484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.819998 (E_RNA) where: Base-Base interactions energy: -1951.874 where: short stacking energy: -821.084 Base-Backbone interact. energy: -1.250 local terms energy: -902.696332 where: bonds (distance) C4'-P energy: -179.787 bonds (distance) P-C4' energy: -172.771 flat angles C4'-P-C4' energy: -181.294 flat angles P-C4'-P energy: -119.643 tors. eta vs tors. theta energy: -249.203 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2707.260883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.260883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.824152 (E_RNA) where: Base-Base interactions energy: -1855.787 where: short stacking energy: -781.178 Base-Backbone interact. energy: -3.245 local terms energy: -853.791590 where: bonds (distance) C4'-P energy: -149.280 bonds (distance) P-C4' energy: -158.262 flat angles C4'-P-C4' energy: -190.601 flat angles P-C4'-P energy: -117.340 tors. eta vs tors. theta energy: -238.309 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2620.070945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.070945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.109315 (E_RNA) where: Base-Base interactions energy: -1777.014 where: short stacking energy: -770.734 Base-Backbone interact. energy: -1.836 local terms energy: -847.259386 where: bonds (distance) C4'-P energy: -163.938 bonds (distance) P-C4' energy: -146.609 flat angles C4'-P-C4' energy: -191.376 flat angles P-C4'-P energy: -110.952 tors. eta vs tors. theta energy: -234.384 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2474.018165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.018165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.620195 (E_RNA) where: Base-Base interactions energy: -1705.703 where: short stacking energy: -701.050 Base-Backbone interact. energy: 8.195 local terms energy: -781.112339 where: bonds (distance) C4'-P energy: -127.261 bonds (distance) P-C4' energy: -149.885 flat angles C4'-P-C4' energy: -180.819 flat angles P-C4'-P energy: -109.792 tors. eta vs tors. theta energy: -213.355 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2210.928685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.928685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.028930 (E_RNA) where: Base-Base interactions energy: -1480.724 where: short stacking energy: -603.618 Base-Backbone interact. energy: 2.999 local terms energy: -753.304009 where: bonds (distance) C4'-P energy: -160.521 bonds (distance) P-C4' energy: -159.069 flat angles C4'-P-C4' energy: -171.180 flat angles P-C4'-P energy: -101.382 tors. eta vs tors. theta energy: -161.152 Dist. restrs. and SS energy: 20.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2219.427016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.427016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.691437 (E_RNA) where: Base-Base interactions energy: -1501.936 where: short stacking energy: -622.151 Base-Backbone interact. energy: -2.078 local terms energy: -739.677407 where: bonds (distance) C4'-P energy: -147.815 bonds (distance) P-C4' energy: -152.561 flat angles C4'-P-C4' energy: -159.210 flat angles P-C4'-P energy: -83.164 tors. eta vs tors. theta energy: -196.927 Dist. restrs. and SS energy: 24.264 (S_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: 178 Temperature: 1.350000 Total energy: -1939.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.053437 (E_RNA) where: Base-Base interactions energy: -1340.179 where: short stacking energy: -536.116 Base-Backbone interact. energy: -0.610 local terms energy: -626.263612 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -143.136 flat angles C4'-P-C4' energy: -137.832 flat angles P-C4'-P energy: -84.376 tors. eta vs tors. theta energy: -131.529 Dist. restrs. and SS energy: 27.198 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -3237.550726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.550726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.147997 (E_RNA) where: Base-Base interactions energy: -2253.042 where: short stacking energy: -929.195 Base-Backbone interact. energy: -1.590 local terms energy: -985.516133 where: bonds (distance) C4'-P energy: -179.740 bonds (distance) P-C4' energy: -177.241 flat angles C4'-P-C4' energy: -202.270 flat angles P-C4'-P energy: -133.324 tors. eta vs tors. theta energy: -292.942 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -3164.968617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.968617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.914714 (E_RNA) where: Base-Base interactions energy: -2188.193 where: short stacking energy: -895.008 Base-Backbone interact. energy: 2.834 local terms energy: -983.555531 where: bonds (distance) C4'-P energy: -183.615 bonds (distance) P-C4' energy: -175.669 flat angles C4'-P-C4' energy: -191.755 flat angles P-C4'-P energy: -143.668 tors. eta vs tors. theta energy: -288.848 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2976.438801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.719000 (E_RNA) where: Base-Base interactions energy: -2039.636 where: short stacking energy: -875.283 Base-Backbone interact. energy: -3.506 local terms energy: -936.576995 where: bonds (distance) C4'-P energy: -164.367 bonds (distance) P-C4' energy: -173.384 flat angles C4'-P-C4' energy: -193.978 flat angles P-C4'-P energy: -130.649 tors. eta vs tors. theta energy: -274.198 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2846.276832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.276832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.418182 (E_RNA) where: Base-Base interactions energy: -1985.490 where: short stacking energy: -805.419 Base-Backbone interact. energy: -0.663 local terms energy: -864.265403 where: bonds (distance) C4'-P energy: -140.059 bonds (distance) P-C4' energy: -157.046 flat angles C4'-P-C4' energy: -204.764 flat angles P-C4'-P energy: -114.221 tors. eta vs tors. theta energy: -248.176 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2761.282963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.282963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.956608 (E_RNA) where: Base-Base interactions energy: -1890.308 where: short stacking energy: -765.964 Base-Backbone interact. energy: -2.414 local terms energy: -873.234677 where: bonds (distance) C4'-P energy: -152.011 bonds (distance) P-C4' energy: -179.246 flat angles C4'-P-C4' energy: -182.512 flat angles P-C4'-P energy: -127.089 tors. eta vs tors. theta energy: -232.378 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2599.753160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.753160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.356036 (E_RNA) where: Base-Base interactions energy: -1792.942 where: short stacking energy: -721.486 Base-Backbone interact. energy: 1.624 local terms energy: -814.038104 where: bonds (distance) C4'-P energy: -157.227 bonds (distance) P-C4' energy: -146.666 flat angles C4'-P-C4' energy: -185.038 flat angles P-C4'-P energy: -107.830 tors. eta vs tors. theta energy: -217.276 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2451.360511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.360511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.484403 (E_RNA) where: Base-Base interactions energy: -1654.719 where: short stacking energy: -692.243 Base-Backbone interact. energy: -5.728 local terms energy: -797.036894 where: bonds (distance) C4'-P energy: -136.683 bonds (distance) P-C4' energy: -161.028 flat angles C4'-P-C4' energy: -183.784 flat angles P-C4'-P energy: -122.873 tors. eta vs tors. theta energy: -192.668 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2260.352507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.442072 (E_RNA) where: Base-Base interactions energy: -1563.129 where: short stacking energy: -621.513 Base-Backbone interact. energy: -2.283 local terms energy: -707.029969 where: bonds (distance) C4'-P energy: -144.608 bonds (distance) P-C4' energy: -136.342 flat angles C4'-P-C4' energy: -153.035 flat angles P-C4'-P energy: -97.778 tors. eta vs tors. theta energy: -175.268 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2190.652593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.652593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.156005 (E_RNA) where: Base-Base interactions energy: -1461.409 where: short stacking energy: -603.710 Base-Backbone interact. energy: -2.512 local terms energy: -749.234969 where: bonds (distance) C4'-P energy: -152.847 bonds (distance) P-C4' energy: -147.497 flat angles C4'-P-C4' energy: -174.892 flat angles P-C4'-P energy: -87.769 tors. eta vs tors. theta energy: -186.230 Dist. restrs. and SS energy: 22.503 (S_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: 179 Temperature: 1.350000 Total energy: -1976.595242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.595242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.827493 (E_RNA) where: Base-Base interactions energy: -1297.112 where: short stacking energy: -520.665 Base-Backbone interact. energy: 0.421 local terms energy: -695.137056 where: bonds (distance) C4'-P energy: -160.538 bonds (distance) P-C4' energy: -155.453 flat angles C4'-P-C4' energy: -162.804 flat angles P-C4'-P energy: -80.193 tors. eta vs tors. theta energy: -136.150 Dist. restrs. and SS energy: 15.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -3204.302869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.302869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.237878 (E_RNA) where: Base-Base interactions energy: -2214.864 where: short stacking energy: -896.142 Base-Backbone interact. energy: 3.813 local terms energy: -996.186803 where: bonds (distance) C4'-P energy: -184.035 bonds (distance) P-C4' energy: -180.217 flat angles C4'-P-C4' energy: -201.662 flat angles P-C4'-P energy: -147.846 tors. eta vs tors. theta energy: -282.427 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -3117.410262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.410262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.833148 (E_RNA) where: Base-Base interactions energy: -2127.416 where: short stacking energy: -875.489 Base-Backbone interact. energy: 0.044 local terms energy: -993.460584 where: bonds (distance) C4'-P energy: -180.580 bonds (distance) P-C4' energy: -175.268 flat angles C4'-P-C4' energy: -217.168 flat angles P-C4'-P energy: -142.942 tors. eta vs tors. theta energy: -277.504 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2999.615041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.615041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.530880 (E_RNA) where: Base-Base interactions energy: -2073.768 where: short stacking energy: -857.781 Base-Backbone interact. energy: 2.679 local terms energy: -931.441282 where: bonds (distance) C4'-P energy: -165.981 bonds (distance) P-C4' energy: -175.603 flat angles C4'-P-C4' energy: -192.522 flat angles P-C4'-P energy: -120.108 tors. eta vs tors. theta energy: -277.227 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2891.575105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.575105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.646228 (E_RNA) where: Base-Base interactions energy: -1978.247 where: short stacking energy: -810.928 Base-Backbone interact. energy: -3.742 local terms energy: -913.656491 where: bonds (distance) C4'-P energy: -162.943 bonds (distance) P-C4' energy: -172.365 flat angles C4'-P-C4' energy: -191.606 flat angles P-C4'-P energy: -128.356 tors. eta vs tors. theta energy: -258.385 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2744.656517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.656517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.550932 (E_RNA) where: Base-Base interactions energy: -1858.533 where: short stacking energy: -779.237 Base-Backbone interact. energy: -3.495 local terms energy: -888.522813 where: bonds (distance) C4'-P energy: -158.024 bonds (distance) P-C4' energy: -151.435 flat angles C4'-P-C4' energy: -195.478 flat angles P-C4'-P energy: -126.177 tors. eta vs tors. theta energy: -257.408 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2605.526092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.526092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.244373 (E_RNA) where: Base-Base interactions energy: -1776.890 where: short stacking energy: -729.881 Base-Backbone interact. energy: -1.896 local terms energy: -831.458713 where: bonds (distance) C4'-P energy: -141.742 bonds (distance) P-C4' energy: -162.125 flat angles C4'-P-C4' energy: -182.715 flat angles P-C4'-P energy: -122.398 tors. eta vs tors. theta energy: -222.479 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2477.276291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.276291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.627826 (E_RNA) where: Base-Base interactions energy: -1701.797 where: short stacking energy: -716.316 Base-Backbone interact. energy: 1.372 local terms energy: -783.202232 where: bonds (distance) C4'-P energy: -131.440 bonds (distance) P-C4' energy: -151.532 flat angles C4'-P-C4' energy: -159.845 flat angles P-C4'-P energy: -119.166 tors. eta vs tors. theta energy: -221.219 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2221.098102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.863187 (E_RNA) where: Base-Base interactions energy: -1516.208 where: short stacking energy: -612.733 Base-Backbone interact. energy: -2.459 local terms energy: -717.196414 where: bonds (distance) C4'-P energy: -143.546 bonds (distance) P-C4' energy: -154.693 flat angles C4'-P-C4' energy: -177.773 flat angles P-C4'-P energy: -81.593 tors. eta vs tors. theta energy: -159.590 Dist. restrs. and SS energy: 14.765 (S_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: -2196.748242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.748242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.900957 (E_RNA) where: Base-Base interactions energy: -1516.657 where: short stacking energy: -599.298 Base-Backbone interact. energy: -3.084 local terms energy: -692.159590 where: bonds (distance) C4'-P energy: -141.438 bonds (distance) P-C4' energy: -122.666 flat angles C4'-P-C4' energy: -141.022 flat angles P-C4'-P energy: -93.458 tors. eta vs tors. theta energy: -193.575 Dist. restrs. and SS energy: 15.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1925.872644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.872644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.125767 (E_RNA) where: Base-Base interactions energy: -1272.733 where: short stacking energy: -504.041 Base-Backbone interact. energy: -2.749 local terms energy: -680.643595 where: bonds (distance) C4'-P energy: -132.554 bonds (distance) P-C4' energy: -154.482 flat angles C4'-P-C4' energy: -156.828 flat angles P-C4'-P energy: -93.060 tors. eta vs tors. theta energy: -143.720 Dist. restrs. and SS energy: 30.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -3227.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.690649 (E_RNA) where: Base-Base interactions energy: -2246.111 where: short stacking energy: -917.793 Base-Backbone interact. energy: -2.709 local terms energy: -980.870481 where: bonds (distance) C4'-P energy: -179.844 bonds (distance) P-C4' energy: -175.471 flat angles C4'-P-C4' energy: -217.449 flat angles P-C4'-P energy: -134.596 tors. eta vs tors. theta energy: -273.511 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -3110.149691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.149691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.934094 (E_RNA) where: Base-Base interactions energy: -2132.349 where: short stacking energy: -880.806 Base-Backbone interact. energy: -7.291 local terms energy: -974.294528 where: bonds (distance) C4'-P energy: -176.368 bonds (distance) P-C4' energy: -184.342 flat angles C4'-P-C4' energy: -211.723 flat angles P-C4'-P energy: -127.735 tors. eta vs tors. theta energy: -274.127 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -3002.541430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.541430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.457079 (E_RNA) where: Base-Base interactions energy: -2040.898 where: short stacking energy: -853.593 Base-Backbone interact. energy: -3.777 local terms energy: -960.781344 where: bonds (distance) C4'-P energy: -180.626 bonds (distance) P-C4' energy: -174.320 flat angles C4'-P-C4' energy: -200.209 flat angles P-C4'-P energy: -132.088 tors. eta vs tors. theta energy: -273.538 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2867.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.333092 (E_RNA) where: Base-Base interactions energy: -1958.801 where: short stacking energy: -816.569 Base-Backbone interact. energy: -2.015 local terms energy: -909.517867 where: bonds (distance) C4'-P energy: -181.929 bonds (distance) P-C4' energy: -157.232 flat angles C4'-P-C4' energy: -182.660 flat angles P-C4'-P energy: -125.007 tors. eta vs tors. theta energy: -262.690 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2759.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.457784 (E_RNA) where: Base-Base interactions energy: -1902.223 where: short stacking energy: -811.139 Base-Backbone interact. energy: -1.791 local terms energy: -859.444012 where: bonds (distance) C4'-P energy: -156.119 bonds (distance) P-C4' energy: -150.610 flat angles C4'-P-C4' energy: -182.395 flat angles P-C4'-P energy: -121.925 tors. eta vs tors. theta energy: -248.394 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2573.326629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.326629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.930013 (E_RNA) where: Base-Base interactions energy: -1770.692 where: short stacking energy: -726.933 Base-Backbone interact. energy: -0.628 local terms energy: -806.609928 where: bonds (distance) C4'-P energy: -156.566 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -160.850 flat angles P-C4'-P energy: -125.893 tors. eta vs tors. theta energy: -224.078 Dist. restrs. and SS energy: 4.603 (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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2512.162297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.162297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.347689 (E_RNA) where: Base-Base interactions energy: -1712.137 where: short stacking energy: -702.373 Base-Backbone interact. energy: -0.958 local terms energy: -803.252558 where: bonds (distance) C4'-P energy: -153.966 bonds (distance) P-C4' energy: -143.759 flat angles C4'-P-C4' energy: -181.688 flat angles P-C4'-P energy: -102.314 tors. eta vs tors. theta energy: -221.524 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2256.546939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.546939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.036709 (E_RNA) where: Base-Base interactions energy: -1540.059 where: short stacking energy: -627.669 Base-Backbone interact. energy: -2.431 local terms energy: -730.546304 where: bonds (distance) C4'-P energy: -150.955 bonds (distance) P-C4' energy: -142.853 flat angles C4'-P-C4' energy: -151.871 flat angles P-C4'-P energy: -104.105 tors. eta vs tors. theta energy: -180.763 Dist. restrs. and SS energy: 16.490 (S_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: -2181.770050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.770050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.246093 (E_RNA) where: Base-Base interactions energy: -1509.766 where: short stacking energy: -599.638 Base-Backbone interact. energy: -2.956 local terms energy: -691.523604 where: bonds (distance) C4'-P energy: -115.443 bonds (distance) P-C4' energy: -148.979 flat angles C4'-P-C4' energy: -158.058 flat angles P-C4'-P energy: -107.797 tors. eta vs tors. theta energy: -161.246 Dist. restrs. and SS energy: 22.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1948.369961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.369961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.478886 (E_RNA) where: Base-Base interactions energy: -1343.825 where: short stacking energy: -538.059 Base-Backbone interact. energy: 0.820 local terms energy: -632.473706 where: bonds (distance) C4'-P energy: -142.908 bonds (distance) P-C4' energy: -137.832 flat angles C4'-P-C4' energy: -138.105 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -127.083 Dist. restrs. and SS energy: 27.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -3224.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.628178 (E_RNA) where: Base-Base interactions energy: -2230.184 where: short stacking energy: -890.394 Base-Backbone interact. energy: -3.175 local terms energy: -995.269284 where: bonds (distance) C4'-P energy: -173.528 bonds (distance) P-C4' energy: -196.480 flat angles C4'-P-C4' energy: -197.530 flat angles P-C4'-P energy: -144.541 tors. eta vs tors. theta energy: -283.190 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -3159.522448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.522448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.421702 (E_RNA) where: Base-Base interactions energy: -2197.894 where: short stacking energy: -904.363 Base-Backbone interact. energy: -2.930 local terms energy: -963.598224 where: bonds (distance) C4'-P energy: -159.837 bonds (distance) P-C4' energy: -174.035 flat angles C4'-P-C4' energy: -201.341 flat angles P-C4'-P energy: -142.780 tors. eta vs tors. theta energy: -285.605 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -3019.801297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.801297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.698686 (E_RNA) where: Base-Base interactions energy: -2071.246 where: short stacking energy: -869.494 Base-Backbone interact. energy: -3.863 local terms energy: -947.589553 where: bonds (distance) C4'-P energy: -173.528 bonds (distance) P-C4' energy: -186.459 flat angles C4'-P-C4' energy: -195.256 flat angles P-C4'-P energy: -121.610 tors. eta vs tors. theta energy: -270.737 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2842.950287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.950287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.131835 (E_RNA) where: Base-Base interactions energy: -1949.001 where: short stacking energy: -810.831 Base-Backbone interact. energy: 0.340 local terms energy: -899.470677 where: bonds (distance) C4'-P energy: -170.820 bonds (distance) P-C4' energy: -147.496 flat angles C4'-P-C4' energy: -198.089 flat angles P-C4'-P energy: -129.321 tors. eta vs tors. theta energy: -253.745 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2732.209876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.209876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.428371 (E_RNA) where: Base-Base interactions energy: -1842.624 where: short stacking energy: -730.878 Base-Backbone interact. energy: -2.390 local terms energy: -893.414547 where: bonds (distance) C4'-P energy: -179.218 bonds (distance) P-C4' energy: -175.272 flat angles C4'-P-C4' energy: -182.946 flat angles P-C4'-P energy: -125.318 tors. eta vs tors. theta energy: -230.661 Dist. restrs. and SS energy: 6.218 (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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2537.294853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.294853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.968652 (E_RNA) where: Base-Base interactions energy: -1715.739 where: short stacking energy: -722.149 Base-Backbone interact. energy: 2.742 local terms energy: -827.971817 where: bonds (distance) C4'-P energy: -153.287 bonds (distance) P-C4' energy: -155.746 flat angles C4'-P-C4' energy: -175.872 flat angles P-C4'-P energy: -125.714 tors. eta vs tors. theta energy: -217.353 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2478.421397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.421397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.912393 (E_RNA) where: Base-Base interactions energy: -1656.828 where: short stacking energy: -675.374 Base-Backbone interact. energy: 1.783 local terms energy: -827.867114 where: bonds (distance) C4'-P energy: -134.669 bonds (distance) P-C4' energy: -165.330 flat angles C4'-P-C4' energy: -176.020 flat angles P-C4'-P energy: -127.424 tors. eta vs tors. theta energy: -224.425 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2279.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.735646 (E_RNA) where: Base-Base interactions energy: -1486.612 where: short stacking energy: -601.431 Base-Backbone interact. energy: -0.095 local terms energy: -815.028039 where: bonds (distance) C4'-P energy: -157.779 bonds (distance) P-C4' energy: -181.766 flat angles C4'-P-C4' energy: -182.054 flat angles P-C4'-P energy: -106.339 tors. eta vs tors. theta energy: -187.089 Dist. restrs. and SS energy: 22.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2105.681149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.681149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.639358 (E_RNA) where: Base-Base interactions energy: -1437.722 where: short stacking energy: -565.099 Base-Backbone interact. energy: 0.486 local terms energy: -692.402787 where: bonds (distance) C4'-P energy: -149.691 bonds (distance) P-C4' energy: -137.127 flat angles C4'-P-C4' energy: -153.539 flat angles P-C4'-P energy: -102.906 tors. eta vs tors. theta energy: -149.140 Dist. restrs. and SS energy: 23.958 (S_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: 182 Temperature: 1.350000 Total energy: -1961.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.078236 (E_RNA) where: Base-Base interactions energy: -1341.828 where: short stacking energy: -546.907 Base-Backbone interact. energy: 2.008 local terms energy: -640.258370 where: bonds (distance) C4'-P energy: -138.770 bonds (distance) P-C4' energy: -130.112 flat angles C4'-P-C4' energy: -145.768 flat angles P-C4'-P energy: -75.996 tors. eta vs tors. theta energy: -149.613 Dist. restrs. and SS energy: 18.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -3221.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3221.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3225.360103 (E_RNA) where: Base-Base interactions energy: -2269.150 where: short stacking energy: -923.462 Base-Backbone interact. energy: 1.069 local terms energy: -957.278553 where: bonds (distance) C4'-P energy: -176.883 bonds (distance) P-C4' energy: -163.614 flat angles C4'-P-C4' energy: -201.780 flat angles P-C4'-P energy: -132.019 tors. eta vs tors. theta energy: -282.983 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -3102.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.245369 (E_RNA) where: Base-Base interactions energy: -2142.044 where: short stacking energy: -873.677 Base-Backbone interact. energy: -6.265 local terms energy: -956.935988 where: bonds (distance) C4'-P energy: -164.109 bonds (distance) P-C4' energy: -182.353 flat angles C4'-P-C4' energy: -193.105 flat angles P-C4'-P energy: -148.660 tors. eta vs tors. theta energy: -268.709 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -3025.460572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.460572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.959452 (E_RNA) where: Base-Base interactions energy: -2050.063 where: short stacking energy: -856.824 Base-Backbone interact. energy: -3.270 local terms energy: -975.626520 where: bonds (distance) C4'-P energy: -168.530 bonds (distance) P-C4' energy: -197.621 flat angles C4'-P-C4' energy: -189.783 flat angles P-C4'-P energy: -144.601 tors. eta vs tors. theta energy: -275.091 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2847.364432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.364432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.606696 (E_RNA) where: Base-Base interactions energy: -1966.381 where: short stacking energy: -809.125 Base-Backbone interact. energy: -1.122 local terms energy: -884.103636 where: bonds (distance) C4'-P energy: -164.437 bonds (distance) P-C4' energy: -153.354 flat angles C4'-P-C4' energy: -188.620 flat angles P-C4'-P energy: -130.225 tors. eta vs tors. theta energy: -247.467 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2731.806425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.806425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.978270 (E_RNA) where: Base-Base interactions energy: -1870.474 where: short stacking energy: -758.205 Base-Backbone interact. energy: 0.894 local terms energy: -867.397570 where: bonds (distance) C4'-P energy: -158.821 bonds (distance) P-C4' energy: -164.310 flat angles C4'-P-C4' energy: -188.712 flat angles P-C4'-P energy: -116.401 tors. eta vs tors. theta energy: -239.154 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2592.434380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.006743 (E_RNA) where: Base-Base interactions energy: -1747.887 where: short stacking energy: -748.032 Base-Backbone interact. energy: 0.318 local terms energy: -852.438069 where: bonds (distance) C4'-P energy: -150.662 bonds (distance) P-C4' energy: -150.284 flat angles C4'-P-C4' energy: -181.847 flat angles P-C4'-P energy: -127.517 tors. eta vs tors. theta energy: -242.127 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2412.899814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.899814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.338521 (E_RNA) where: Base-Base interactions energy: -1642.600 where: short stacking energy: -669.961 Base-Backbone interact. energy: -1.425 local terms energy: -775.313471 where: bonds (distance) C4'-P energy: -129.832 bonds (distance) P-C4' energy: -163.123 flat angles C4'-P-C4' energy: -172.086 flat angles P-C4'-P energy: -107.513 tors. eta vs tors. theta energy: -202.759 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2212.786657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.786657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.083418 (E_RNA) where: Base-Base interactions energy: -1534.901 where: short stacking energy: -613.812 Base-Backbone interact. energy: 6.600 local terms energy: -701.782707 where: bonds (distance) C4'-P energy: -138.692 bonds (distance) P-C4' energy: -144.434 flat angles C4'-P-C4' energy: -153.289 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -167.587 Dist. restrs. and SS energy: 17.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2173.849408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.849408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.107448 (E_RNA) where: Base-Base interactions energy: -1508.148 where: short stacking energy: -596.640 Base-Backbone interact. energy: -3.868 local terms energy: -687.091500 where: bonds (distance) C4'-P energy: -142.565 bonds (distance) P-C4' energy: -146.066 flat angles C4'-P-C4' energy: -146.306 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -167.050 Dist. restrs. and SS energy: 25.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1914.298339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.635901 (E_RNA) where: Base-Base interactions energy: -1308.968 where: short stacking energy: -514.540 Base-Backbone interact. energy: 0.326 local terms energy: -624.994024 where: bonds (distance) C4'-P energy: -132.415 bonds (distance) P-C4' energy: -132.380 flat angles C4'-P-C4' energy: -142.671 flat angles P-C4'-P energy: -92.267 tors. eta vs tors. theta energy: -125.260 Dist. restrs. and SS energy: 19.338 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -3209.320786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3209.320786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.135843 (E_RNA) where: Base-Base interactions energy: -2221.878 where: short stacking energy: -891.022 Base-Backbone interact. energy: -1.409 local terms energy: -988.848575 where: bonds (distance) C4'-P energy: -160.556 bonds (distance) P-C4' energy: -186.755 flat angles C4'-P-C4' energy: -201.628 flat angles P-C4'-P energy: -152.406 tors. eta vs tors. theta energy: -287.504 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -3106.756939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.756939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.378889 (E_RNA) where: Base-Base interactions energy: -2167.713 where: short stacking energy: -885.134 Base-Backbone interact. energy: -0.427 local terms energy: -942.239632 where: bonds (distance) C4'-P energy: -159.763 bonds (distance) P-C4' energy: -171.822 flat angles C4'-P-C4' energy: -189.336 flat angles P-C4'-P energy: -146.158 tors. eta vs tors. theta energy: -275.161 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -3019.072182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.072182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.754168 (E_RNA) where: Base-Base interactions energy: -2086.267 where: short stacking energy: -877.335 Base-Backbone interact. energy: -1.613 local terms energy: -934.874524 where: bonds (distance) C4'-P energy: -155.056 bonds (distance) P-C4' energy: -177.821 flat angles C4'-P-C4' energy: -203.212 flat angles P-C4'-P energy: -128.271 tors. eta vs tors. theta energy: -270.514 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2876.306245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.306245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.066477 (E_RNA) where: Base-Base interactions energy: -1987.396 where: short stacking energy: -792.809 Base-Backbone interact. energy: -2.783 local terms energy: -889.887717 where: bonds (distance) C4'-P energy: -174.138 bonds (distance) P-C4' energy: -154.152 flat angles C4'-P-C4' energy: -195.929 flat angles P-C4'-P energy: -118.851 tors. eta vs tors. theta energy: -246.818 Dist. restrs. and SS energy: 3.760 (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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2720.944399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.944399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.019370 (E_RNA) where: Base-Base interactions energy: -1841.675 where: short stacking energy: -765.752 Base-Backbone interact. energy: -4.753 local terms energy: -878.591940 where: bonds (distance) C4'-P energy: -167.120 bonds (distance) P-C4' energy: -160.488 flat angles C4'-P-C4' energy: -186.676 flat angles P-C4'-P energy: -117.412 tors. eta vs tors. theta energy: -246.896 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2566.592032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.592032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.026808 (E_RNA) where: Base-Base interactions energy: -1742.876 where: short stacking energy: -717.936 Base-Backbone interact. energy: -4.236 local terms energy: -828.914022 where: bonds (distance) C4'-P energy: -167.120 bonds (distance) P-C4' energy: -166.548 flat angles C4'-P-C4' energy: -167.923 flat angles P-C4'-P energy: -112.749 tors. eta vs tors. theta energy: -214.574 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2450.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.146132 (E_RNA) where: Base-Base interactions energy: -1665.957 where: short stacking energy: -670.013 Base-Backbone interact. energy: 7.760 local terms energy: -800.949833 where: bonds (distance) C4'-P energy: -145.861 bonds (distance) P-C4' energy: -146.017 flat angles C4'-P-C4' energy: -180.446 flat angles P-C4'-P energy: -122.294 tors. eta vs tors. theta energy: -206.332 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2153.247286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.247286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.070763 (E_RNA) where: Base-Base interactions energy: -1444.861 where: short stacking energy: -575.096 Base-Backbone interact. energy: 3.618 local terms energy: -725.827622 where: bonds (distance) C4'-P energy: -143.279 bonds (distance) P-C4' energy: -168.103 flat angles C4'-P-C4' energy: -156.763 flat angles P-C4'-P energy: -94.147 tors. eta vs tors. theta energy: -163.536 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2139.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.870765 (E_RNA) where: Base-Base interactions energy: -1495.863 where: short stacking energy: -595.803 Base-Backbone interact. energy: 1.302 local terms energy: -662.309919 where: bonds (distance) C4'-P energy: -141.424 bonds (distance) P-C4' energy: -130.507 flat angles C4'-P-C4' energy: -124.420 flat angles P-C4'-P energy: -92.847 tors. eta vs tors. theta energy: -173.112 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1928.045261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.045261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.031552 (E_RNA) where: Base-Base interactions energy: -1299.011 where: short stacking energy: -488.259 Base-Backbone interact. energy: 1.105 local terms energy: -658.125709 where: bonds (distance) C4'-P energy: -121.460 bonds (distance) P-C4' energy: -162.435 flat angles C4'-P-C4' energy: -149.311 flat angles P-C4'-P energy: -94.070 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 27.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -3218.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.160835 (E_RNA) where: Base-Base interactions energy: -2275.395 where: short stacking energy: -889.704 Base-Backbone interact. energy: 12.284 local terms energy: -959.049136 where: bonds (distance) C4'-P energy: -166.402 bonds (distance) P-C4' energy: -179.429 flat angles C4'-P-C4' energy: -206.558 flat angles P-C4'-P energy: -129.550 tors. eta vs tors. theta energy: -277.110 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -3150.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.039335 (E_RNA) where: Base-Base interactions energy: -2162.810 where: short stacking energy: -909.332 Base-Backbone interact. energy: 3.369 local terms energy: -993.598602 where: bonds (distance) C4'-P energy: -168.884 bonds (distance) P-C4' energy: -175.905 flat angles C4'-P-C4' energy: -220.482 flat angles P-C4'-P energy: -139.660 tors. eta vs tors. theta energy: -288.667 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -3009.740972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.740972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.721354 (E_RNA) where: Base-Base interactions energy: -2095.450 where: short stacking energy: -860.266 Base-Backbone interact. energy: -1.456 local terms energy: -915.815213 where: bonds (distance) C4'-P energy: -147.812 bonds (distance) P-C4' energy: -179.586 flat angles C4'-P-C4' energy: -182.842 flat angles P-C4'-P energy: -127.666 tors. eta vs tors. theta energy: -277.909 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2874.242502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.242502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.655588 (E_RNA) where: Base-Base interactions energy: -1958.371 where: short stacking energy: -787.074 Base-Backbone interact. energy: -0.920 local terms energy: -919.364496 where: bonds (distance) C4'-P energy: -135.804 bonds (distance) P-C4' energy: -187.546 flat angles C4'-P-C4' energy: -208.551 flat angles P-C4'-P energy: -129.804 tors. eta vs tors. theta energy: -257.659 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2711.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.629366 (E_RNA) where: Base-Base interactions energy: -1855.987 where: short stacking energy: -775.108 Base-Backbone interact. energy: -0.613 local terms energy: -860.029378 where: bonds (distance) C4'-P energy: -165.989 bonds (distance) P-C4' energy: -166.904 flat angles C4'-P-C4' energy: -188.265 flat angles P-C4'-P energy: -104.052 tors. eta vs tors. theta energy: -234.819 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2567.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.667980 (E_RNA) where: Base-Base interactions energy: -1767.872 where: short stacking energy: -750.846 Base-Backbone interact. energy: 2.374 local terms energy: -807.169987 where: bonds (distance) C4'-P energy: -144.081 bonds (distance) P-C4' energy: -139.873 flat angles C4'-P-C4' energy: -169.384 flat angles P-C4'-P energy: -106.109 tors. eta vs tors. theta energy: -247.723 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2456.252071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.252071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.289731 (E_RNA) where: Base-Base interactions energy: -1651.524 where: short stacking energy: -708.224 Base-Backbone interact. energy: -2.345 local terms energy: -807.420807 where: bonds (distance) C4'-P energy: -166.601 bonds (distance) P-C4' energy: -162.045 flat angles C4'-P-C4' energy: -152.345 flat angles P-C4'-P energy: -120.328 tors. eta vs tors. theta energy: -206.101 Dist. restrs. and SS energy: 5.038 (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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2243.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.993386 (E_RNA) where: Base-Base interactions energy: -1524.010 where: short stacking energy: -641.299 Base-Backbone interact. energy: 4.542 local terms energy: -734.525681 where: bonds (distance) C4'-P energy: -141.575 bonds (distance) P-C4' energy: -150.051 flat angles C4'-P-C4' energy: -161.847 flat angles P-C4'-P energy: -99.568 tors. eta vs tors. theta energy: -181.485 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2139.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.039964 (E_RNA) where: Base-Base interactions energy: -1475.034 where: short stacking energy: -608.315 Base-Backbone interact. energy: 4.879 local terms energy: -686.884173 where: bonds (distance) C4'-P energy: -140.111 bonds (distance) P-C4' energy: -135.397 flat angles C4'-P-C4' energy: -141.603 flat angles P-C4'-P energy: -112.317 tors. eta vs tors. theta energy: -157.455 Dist. restrs. and SS energy: 17.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1902.970998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.970998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.308165 (E_RNA) where: Base-Base interactions energy: -1315.690 where: short stacking energy: -508.052 Base-Backbone interact. energy: -6.010 local terms energy: -607.607882 where: bonds (distance) C4'-P energy: -118.183 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -124.283 flat angles P-C4'-P energy: -89.201 tors. eta vs tors. theta energy: -139.420 Dist. restrs. and SS energy: 26.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -3251.912739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.912739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.413465 (E_RNA) where: Base-Base interactions energy: -2243.251 where: short stacking energy: -895.321 Base-Backbone interact. energy: -2.564 local terms energy: -1009.598522 where: bonds (distance) C4'-P energy: -183.365 bonds (distance) P-C4' energy: -195.238 flat angles C4'-P-C4' energy: -214.326 flat angles P-C4'-P energy: -127.116 tors. eta vs tors. theta energy: -289.553 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -3123.549802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.549802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.869083 (E_RNA) where: Base-Base interactions energy: -2130.346 where: short stacking energy: -874.251 Base-Backbone interact. energy: -1.013 local terms energy: -995.510765 where: bonds (distance) C4'-P energy: -180.449 bonds (distance) P-C4' energy: -183.276 flat angles C4'-P-C4' energy: -208.577 flat angles P-C4'-P energy: -140.990 tors. eta vs tors. theta energy: -282.219 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -3003.502705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.502705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.499129 (E_RNA) where: Base-Base interactions energy: -2063.302 where: short stacking energy: -847.359 Base-Backbone interact. energy: -3.518 local terms energy: -939.679608 where: bonds (distance) C4'-P energy: -162.633 bonds (distance) P-C4' energy: -173.754 flat angles C4'-P-C4' energy: -203.241 flat angles P-C4'-P energy: -138.742 tors. eta vs tors. theta energy: -261.310 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2851.125025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.125025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.584562 (E_RNA) where: Base-Base interactions energy: -1983.057 where: short stacking energy: -830.839 Base-Backbone interact. energy: -3.535 local terms energy: -867.992696 where: bonds (distance) C4'-P energy: -156.424 bonds (distance) P-C4' energy: -157.141 flat angles C4'-P-C4' energy: -185.390 flat angles P-C4'-P energy: -113.877 tors. eta vs tors. theta energy: -255.161 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2671.791235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.791235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.665091 (E_RNA) where: Base-Base interactions energy: -1862.435 where: short stacking energy: -777.436 Base-Backbone interact. energy: -3.303 local terms energy: -809.927484 where: bonds (distance) C4'-P energy: -140.726 bonds (distance) P-C4' energy: -146.845 flat angles C4'-P-C4' energy: -176.208 flat angles P-C4'-P energy: -107.886 tors. eta vs tors. theta energy: -238.263 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2533.922281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.922281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.733932 (E_RNA) where: Base-Base interactions energy: -1753.656 where: short stacking energy: -714.178 Base-Backbone interact. energy: -0.694 local terms energy: -785.383374 where: bonds (distance) C4'-P energy: -131.410 bonds (distance) P-C4' energy: -153.137 flat angles C4'-P-C4' energy: -173.374 flat angles P-C4'-P energy: -111.769 tors. eta vs tors. theta energy: -215.693 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2386.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.572093 (E_RNA) where: Base-Base interactions energy: -1632.209 where: short stacking energy: -650.710 Base-Backbone interact. energy: 3.939 local terms energy: -762.301936 where: bonds (distance) C4'-P energy: -137.576 bonds (distance) P-C4' energy: -149.790 flat angles C4'-P-C4' energy: -163.825 flat angles P-C4'-P energy: -105.472 tors. eta vs tors. theta energy: -205.638 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2297.113335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.113335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.698193 (E_RNA) where: Base-Base interactions energy: -1567.389 where: short stacking energy: -628.201 Base-Backbone interact. energy: 0.961 local terms energy: -743.270168 where: bonds (distance) C4'-P energy: -141.043 bonds (distance) P-C4' energy: -153.917 flat angles C4'-P-C4' energy: -156.586 flat angles P-C4'-P energy: -105.860 tors. eta vs tors. theta energy: -185.864 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2099.102244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.102244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.205385 (E_RNA) where: Base-Base interactions energy: -1449.766 where: short stacking energy: -574.301 Base-Backbone interact. energy: 1.897 local terms energy: -679.336579 where: bonds (distance) C4'-P energy: -139.537 bonds (distance) P-C4' energy: -147.927 flat angles C4'-P-C4' energy: -156.923 flat angles P-C4'-P energy: -96.015 tors. eta vs tors. theta energy: -138.935 Dist. restrs. and SS energy: 28.103 (S_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: 186 Temperature: 1.350000 Total energy: -1893.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.781785 (E_RNA) where: Base-Base interactions energy: -1319.612 where: short stacking energy: -510.247 Base-Backbone interact. energy: -0.998 local terms energy: -595.171587 where: bonds (distance) C4'-P energy: -149.045 bonds (distance) P-C4' energy: -88.870 flat angles C4'-P-C4' energy: -152.419 flat angles P-C4'-P energy: -78.757 tors. eta vs tors. theta energy: -126.080 Dist. restrs. and SS energy: 21.833 (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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -3220.498623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3220.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3223.657200 (E_RNA) where: Base-Base interactions energy: -2225.594 where: short stacking energy: -891.697 Base-Backbone interact. energy: -2.193 local terms energy: -995.869827 where: bonds (distance) C4'-P energy: -193.785 bonds (distance) P-C4' energy: -182.568 flat angles C4'-P-C4' energy: -192.895 flat angles P-C4'-P energy: -142.131 tors. eta vs tors. theta energy: -284.491 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -3100.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.276355 (E_RNA) where: Base-Base interactions energy: -2107.152 where: short stacking energy: -896.437 Base-Backbone interact. energy: -0.240 local terms energy: -994.885075 where: bonds (distance) C4'-P energy: -174.930 bonds (distance) P-C4' energy: -167.951 flat angles C4'-P-C4' energy: -209.573 flat angles P-C4'-P energy: -155.297 tors. eta vs tors. theta energy: -287.134 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2997.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.994918 (E_RNA) where: Base-Base interactions energy: -2069.921 where: short stacking energy: -837.398 Base-Backbone interact. energy: 2.200 local terms energy: -933.273772 where: bonds (distance) C4'-P energy: -164.009 bonds (distance) P-C4' energy: -173.836 flat angles C4'-P-C4' energy: -194.917 flat angles P-C4'-P energy: -141.301 tors. eta vs tors. theta energy: -259.212 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2844.353419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.353419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.394518 (E_RNA) where: Base-Base interactions energy: -1949.148 where: short stacking energy: -812.340 Base-Backbone interact. energy: -0.271 local terms energy: -898.975948 where: bonds (distance) C4'-P energy: -164.890 bonds (distance) P-C4' energy: -166.374 flat angles C4'-P-C4' energy: -198.433 flat angles P-C4'-P energy: -115.688 tors. eta vs tors. theta energy: -253.591 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2714.812815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.812815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.910635 (E_RNA) where: Base-Base interactions energy: -1875.913 where: short stacking energy: -774.411 Base-Backbone interact. energy: -2.565 local terms energy: -842.431674 where: bonds (distance) C4'-P energy: -163.141 bonds (distance) P-C4' energy: -154.334 flat angles C4'-P-C4' energy: -164.186 flat angles P-C4'-P energy: -111.436 tors. eta vs tors. theta energy: -249.334 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2526.267885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.267885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.472441 (E_RNA) where: Base-Base interactions energy: -1730.627 where: short stacking energy: -720.449 Base-Backbone interact. energy: 1.560 local terms energy: -804.405536 where: bonds (distance) C4'-P energy: -155.238 bonds (distance) P-C4' energy: -158.354 flat angles C4'-P-C4' energy: -172.786 flat angles P-C4'-P energy: -113.139 tors. eta vs tors. theta energy: -204.888 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2419.552351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.552351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.005808 (E_RNA) where: Base-Base interactions energy: -1638.913 where: short stacking energy: -661.415 Base-Backbone interact. energy: 2.192 local terms energy: -796.284872 where: bonds (distance) C4'-P energy: -142.349 bonds (distance) P-C4' energy: -162.793 flat angles C4'-P-C4' energy: -172.589 flat angles P-C4'-P energy: -117.888 tors. eta vs tors. theta energy: -200.665 Dist. restrs. and SS energy: 13.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2274.076703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.076703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.001303 (E_RNA) where: Base-Base interactions energy: -1510.899 where: short stacking energy: -617.747 Base-Backbone interact. energy: 5.457 local terms energy: -782.559157 where: bonds (distance) C4'-P energy: -167.618 bonds (distance) P-C4' energy: -146.928 flat angles C4'-P-C4' energy: -158.359 flat angles P-C4'-P energy: -118.898 tors. eta vs tors. theta energy: -190.756 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2152.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.694554 (E_RNA) where: Base-Base interactions energy: -1487.475 where: short stacking energy: -582.440 Base-Backbone interact. energy: 7.636 local terms energy: -695.855315 where: bonds (distance) C4'-P energy: -150.024 bonds (distance) P-C4' energy: -136.432 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -100.281 tors. eta vs tors. theta energy: -157.855 Dist. restrs. and SS energy: 22.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1990.986355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.986355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.338867 (E_RNA) where: Base-Base interactions energy: -1350.457 where: short stacking energy: -538.142 Base-Backbone interact. energy: 6.508 local terms energy: -670.389935 where: bonds (distance) C4'-P energy: -149.085 bonds (distance) P-C4' energy: -147.085 flat angles C4'-P-C4' energy: -151.465 flat angles P-C4'-P energy: -75.185 tors. eta vs tors. theta energy: -147.570 Dist. restrs. and SS energy: 23.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -3233.171579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.171579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.539142 (E_RNA) where: Base-Base interactions energy: -2229.855 where: short stacking energy: -904.873 Base-Backbone interact. energy: -2.021 local terms energy: -1006.662914 where: bonds (distance) C4'-P energy: -177.594 bonds (distance) P-C4' energy: -181.372 flat angles C4'-P-C4' energy: -214.928 flat angles P-C4'-P energy: -143.379 tors. eta vs tors. theta energy: -289.391 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -3115.142310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.142310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.781146 (E_RNA) where: Base-Base interactions energy: -2128.188 where: short stacking energy: -898.122 Base-Backbone interact. energy: -2.367 local terms energy: -987.226707 where: bonds (distance) C4'-P energy: -162.193 bonds (distance) P-C4' energy: -189.226 flat angles C4'-P-C4' energy: -209.432 flat angles P-C4'-P energy: -143.211 tors. eta vs tors. theta energy: -283.164 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2985.375428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.375428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.874127 (E_RNA) where: Base-Base interactions energy: -2047.128 where: short stacking energy: -839.775 Base-Backbone interact. energy: -3.268 local terms energy: -938.477528 where: bonds (distance) C4'-P energy: -171.971 bonds (distance) P-C4' energy: -182.226 flat angles C4'-P-C4' energy: -197.889 flat angles P-C4'-P energy: -120.701 tors. eta vs tors. theta energy: -265.691 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2877.402048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.402048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.703442 (E_RNA) where: Base-Base interactions energy: -1962.403 where: short stacking energy: -839.076 Base-Backbone interact. energy: 0.357 local terms energy: -918.657467 where: bonds (distance) C4'-P energy: -162.839 bonds (distance) P-C4' energy: -169.462 flat angles C4'-P-C4' energy: -199.576 flat angles P-C4'-P energy: -125.313 tors. eta vs tors. theta energy: -261.468 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2718.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.172959 (E_RNA) where: Base-Base interactions energy: -1859.785 where: short stacking energy: -776.620 Base-Backbone interact. energy: -2.264 local terms energy: -860.124414 where: bonds (distance) C4'-P energy: -154.610 bonds (distance) P-C4' energy: -167.922 flat angles C4'-P-C4' energy: -174.891 flat angles P-C4'-P energy: -129.222 tors. eta vs tors. theta energy: -233.480 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2569.399522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.399522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.734615 (E_RNA) where: Base-Base interactions energy: -1751.136 where: short stacking energy: -697.626 Base-Backbone interact. energy: -3.912 local terms energy: -817.686271 where: bonds (distance) C4'-P energy: -153.195 bonds (distance) P-C4' energy: -152.869 flat angles C4'-P-C4' energy: -178.341 flat angles P-C4'-P energy: -114.736 tors. eta vs tors. theta energy: -218.545 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2463.007716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.007716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.567600 (E_RNA) where: Base-Base interactions energy: -1657.722 where: short stacking energy: -683.579 Base-Backbone interact. energy: -2.247 local terms energy: -810.598226 where: bonds (distance) C4'-P energy: -159.338 bonds (distance) P-C4' energy: -161.354 flat angles C4'-P-C4' energy: -165.672 flat angles P-C4'-P energy: -124.062 tors. eta vs tors. theta energy: -200.172 Dist. restrs. and SS energy: 7.560 (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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2291.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.033392 (E_RNA) where: Base-Base interactions energy: -1561.813 where: short stacking energy: -634.503 Base-Backbone interact. energy: 0.191 local terms energy: -745.411871 where: bonds (distance) C4'-P energy: -148.488 bonds (distance) P-C4' energy: -144.240 flat angles C4'-P-C4' energy: -154.472 flat angles P-C4'-P energy: -111.573 tors. eta vs tors. theta energy: -186.640 Dist. restrs. and SS energy: 15.342 (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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2116.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.775363 (E_RNA) where: Base-Base interactions energy: -1448.664 where: short stacking energy: -585.959 Base-Backbone interact. energy: 5.069 local terms energy: -691.180349 where: bonds (distance) C4'-P energy: -150.020 bonds (distance) P-C4' energy: -151.777 flat angles C4'-P-C4' energy: -152.556 flat angles P-C4'-P energy: -83.739 tors. eta vs tors. theta energy: -153.089 Dist. restrs. and SS energy: 18.088 (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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -2021.425600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.425600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.248230 (E_RNA) where: Base-Base interactions energy: -1389.638 where: short stacking energy: -559.092 Base-Backbone interact. energy: 0.983 local terms energy: -657.593258 where: bonds (distance) C4'-P energy: -117.798 bonds (distance) P-C4' energy: -139.268 flat angles C4'-P-C4' energy: -154.172 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -141.792 Dist. restrs. and SS energy: 24.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -3201.980869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.980869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.775561 (E_RNA) where: Base-Base interactions energy: -2210.275 where: short stacking energy: -906.646 Base-Backbone interact. energy: 0.042 local terms energy: -995.542570 where: bonds (distance) C4'-P energy: -166.685 bonds (distance) P-C4' energy: -185.819 flat angles C4'-P-C4' energy: -216.037 flat angles P-C4'-P energy: -138.839 tors. eta vs tors. theta energy: -288.162 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -3092.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.496084 (E_RNA) where: Base-Base interactions energy: -2130.173 where: short stacking energy: -869.506 Base-Backbone interact. energy: -3.202 local terms energy: -961.121941 where: bonds (distance) C4'-P energy: -178.312 bonds (distance) P-C4' energy: -178.689 flat angles C4'-P-C4' energy: -196.897 flat angles P-C4'-P energy: -127.381 tors. eta vs tors. theta energy: -279.843 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -3034.121908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.121908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.776559 (E_RNA) where: Base-Base interactions energy: -2075.580 where: short stacking energy: -846.146 Base-Backbone interact. energy: -3.765 local terms energy: -957.431633 where: bonds (distance) C4'-P energy: -162.363 bonds (distance) P-C4' energy: -174.922 flat angles C4'-P-C4' energy: -194.193 flat angles P-C4'-P energy: -134.776 tors. eta vs tors. theta energy: -291.178 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2850.183735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.183735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.441600 (E_RNA) where: Base-Base interactions energy: -1934.714 where: short stacking energy: -812.413 Base-Backbone interact. energy: -2.027 local terms energy: -917.700441 where: bonds (distance) C4'-P energy: -173.460 bonds (distance) P-C4' energy: -161.138 flat angles C4'-P-C4' energy: -194.783 flat angles P-C4'-P energy: -129.041 tors. eta vs tors. theta energy: -259.278 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2717.854689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.854689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.328012 (E_RNA) where: Base-Base interactions energy: -1878.703 where: short stacking energy: -779.838 Base-Backbone interact. energy: 3.711 local terms energy: -849.335934 where: bonds (distance) C4'-P energy: -158.088 bonds (distance) P-C4' energy: -161.181 flat angles C4'-P-C4' energy: -174.834 flat angles P-C4'-P energy: -127.915 tors. eta vs tors. theta energy: -227.319 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2579.108795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.591602 (E_RNA) where: Base-Base interactions energy: -1744.049 where: short stacking energy: -730.543 Base-Backbone interact. energy: -2.392 local terms energy: -842.149798 where: bonds (distance) C4'-P energy: -148.474 bonds (distance) P-C4' energy: -147.695 flat angles C4'-P-C4' energy: -188.758 flat angles P-C4'-P energy: -124.051 tors. eta vs tors. theta energy: -233.173 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2433.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.920883 (E_RNA) where: Base-Base interactions energy: -1655.668 where: short stacking energy: -661.490 Base-Backbone interact. energy: -2.065 local terms energy: -783.188581 where: bonds (distance) C4'-P energy: -156.937 bonds (distance) P-C4' energy: -152.908 flat angles C4'-P-C4' energy: -169.406 flat angles P-C4'-P energy: -103.092 tors. eta vs tors. theta energy: -200.846 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2308.514001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.514001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.299077 (E_RNA) where: Base-Base interactions energy: -1540.612 where: short stacking energy: -611.974 Base-Backbone interact. energy: -3.404 local terms energy: -781.283448 where: bonds (distance) C4'-P energy: -150.017 bonds (distance) P-C4' energy: -157.241 flat angles C4'-P-C4' energy: -170.923 flat angles P-C4'-P energy: -110.725 tors. eta vs tors. theta energy: -192.377 Dist. restrs. and SS energy: 16.785 (S_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: -2187.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.320345 (E_RNA) where: Base-Base interactions energy: -1533.413 where: short stacking energy: -600.231 Base-Backbone interact. energy: 6.303 local terms energy: -676.210244 where: bonds (distance) C4'-P energy: -135.263 bonds (distance) P-C4' energy: -142.622 flat angles C4'-P-C4' energy: -150.301 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -163.924 Dist. restrs. and SS energy: 15.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -2002.225580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.225580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.012035 (E_RNA) where: Base-Base interactions energy: -1407.968 where: short stacking energy: -562.207 Base-Backbone interact. energy: 0.997 local terms energy: -620.040496 where: bonds (distance) C4'-P energy: -138.686 bonds (distance) P-C4' energy: -118.321 flat angles C4'-P-C4' energy: -139.703 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -148.018 Dist. restrs. and SS energy: 24.786 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3200.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.010331 (E_RNA) where: Base-Base interactions energy: -2207.987 where: short stacking energy: -884.055 Base-Backbone interact. energy: -4.260 local terms energy: -992.762907 where: bonds (distance) C4'-P energy: -173.369 bonds (distance) P-C4' energy: -189.280 flat angles C4'-P-C4' energy: -207.789 flat angles P-C4'-P energy: -138.975 tors. eta vs tors. theta energy: -283.350 Dist. restrs. and SS energy: 4.465 (S_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: -3088.337933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.337933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3091.362165 (E_RNA) where: Base-Base interactions energy: -2123.272 where: short stacking energy: -841.905 Base-Backbone interact. energy: -2.293 local terms energy: -965.796998 where: bonds (distance) C4'-P energy: -181.535 bonds (distance) P-C4' energy: -173.054 flat angles C4'-P-C4' energy: -201.681 flat angles P-C4'-P energy: -133.538 tors. eta vs tors. theta energy: -275.989 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2997.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.341701 (E_RNA) where: Base-Base interactions energy: -2035.814 where: short stacking energy: -828.312 Base-Backbone interact. energy: -5.126 local terms energy: -961.401395 where: bonds (distance) C4'-P energy: -178.772 bonds (distance) P-C4' energy: -158.475 flat angles C4'-P-C4' energy: -208.736 flat angles P-C4'-P energy: -136.144 tors. eta vs tors. theta energy: -279.275 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2926.079444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.079444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.968001 (E_RNA) where: Base-Base interactions energy: -2008.045 where: short stacking energy: -818.448 Base-Backbone interact. energy: -1.347 local terms energy: -921.576514 where: bonds (distance) C4'-P energy: -174.084 bonds (distance) P-C4' energy: -158.422 flat angles C4'-P-C4' energy: -192.695 flat angles P-C4'-P energy: -133.717 tors. eta vs tors. theta energy: -262.658 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2663.733667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.733667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.359233 (E_RNA) where: Base-Base interactions energy: -1807.486 where: short stacking energy: -749.831 Base-Backbone interact. energy: -6.444 local terms energy: -852.429638 where: bonds (distance) C4'-P energy: -143.435 bonds (distance) P-C4' energy: -164.584 flat angles C4'-P-C4' energy: -189.049 flat angles P-C4'-P energy: -137.086 tors. eta vs tors. theta energy: -218.276 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2619.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.279370 (E_RNA) where: Base-Base interactions energy: -1786.145 where: short stacking energy: -755.880 Base-Backbone interact. energy: -5.879 local terms energy: -830.255219 where: bonds (distance) C4'-P energy: -120.428 bonds (distance) P-C4' energy: -157.479 flat angles C4'-P-C4' energy: -184.759 flat angles P-C4'-P energy: -136.755 tors. eta vs tors. theta energy: -230.834 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2457.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.567639 (E_RNA) where: Base-Base interactions energy: -1707.908 where: short stacking energy: -690.971 Base-Backbone interact. energy: 2.397 local terms energy: -757.056357 where: bonds (distance) C4'-P energy: -135.558 bonds (distance) P-C4' energy: -138.482 flat angles C4'-P-C4' energy: -187.915 flat angles P-C4'-P energy: -86.213 tors. eta vs tors. theta energy: -208.887 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2247.239034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.239034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.139372 (E_RNA) where: Base-Base interactions energy: -1505.819 where: short stacking energy: -606.004 Base-Backbone interact. energy: 2.851 local terms energy: -756.171419 where: bonds (distance) C4'-P energy: -152.728 bonds (distance) P-C4' energy: -156.777 flat angles C4'-P-C4' energy: -155.641 flat angles P-C4'-P energy: -102.638 tors. eta vs tors. theta energy: -188.388 Dist. restrs. and SS energy: 11.900 (S_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: -2150.036015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.031889 (E_RNA) where: Base-Base interactions energy: -1504.024 where: short stacking energy: -583.566 Base-Backbone interact. energy: -3.443 local terms energy: -663.565395 where: bonds (distance) C4'-P energy: -154.481 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -149.731 flat angles P-C4'-P energy: -79.498 tors. eta vs tors. theta energy: -152.510 Dist. restrs. and SS energy: 20.996 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1965.091918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.091918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.474039 (E_RNA) where: Base-Base interactions energy: -1326.945 where: short stacking energy: -567.640 Base-Backbone interact. energy: 0.124 local terms energy: -660.653660 where: bonds (distance) C4'-P energy: -143.961 bonds (distance) P-C4' energy: -132.630 flat angles C4'-P-C4' energy: -131.249 flat angles P-C4'-P energy: -99.852 tors. eta vs tors. theta energy: -152.962 Dist. restrs. and SS energy: 22.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -3216.318347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.318347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3220.687344 (E_RNA) where: Base-Base interactions energy: -2230.179 where: short stacking energy: -891.415 Base-Backbone interact. energy: -2.896 local terms energy: -987.612838 where: bonds (distance) C4'-P energy: -186.940 bonds (distance) P-C4' energy: -185.344 flat angles C4'-P-C4' energy: -203.910 flat angles P-C4'-P energy: -145.073 tors. eta vs tors. theta energy: -266.346 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -3132.374575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.374575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.860477 (E_RNA) where: Base-Base interactions energy: -2140.458 where: short stacking energy: -874.483 Base-Backbone interact. energy: 2.475 local terms energy: -996.877458 where: bonds (distance) C4'-P energy: -178.110 bonds (distance) P-C4' energy: -172.383 flat angles C4'-P-C4' energy: -218.775 flat angles P-C4'-P energy: -148.945 tors. eta vs tors. theta energy: -278.664 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -3013.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.012916 (E_RNA) where: Base-Base interactions energy: -2059.792 where: short stacking energy: -840.940 Base-Backbone interact. energy: -1.021 local terms energy: -955.199220 where: bonds (distance) C4'-P energy: -164.207 bonds (distance) P-C4' energy: -196.084 flat angles C4'-P-C4' energy: -197.769 flat angles P-C4'-P energy: -129.283 tors. eta vs tors. theta energy: -267.857 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2919.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.810983 (E_RNA) where: Base-Base interactions energy: -2022.209 where: short stacking energy: -834.915 Base-Backbone interact. energy: -3.377 local terms energy: -901.224376 where: bonds (distance) C4'-P energy: -164.809 bonds (distance) P-C4' energy: -155.612 flat angles C4'-P-C4' energy: -197.730 flat angles P-C4'-P energy: -131.513 tors. eta vs tors. theta energy: -251.561 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2710.311502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.311502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.212993 (E_RNA) where: Base-Base interactions energy: -1826.839 where: short stacking energy: -748.675 Base-Backbone interact. energy: -4.148 local terms energy: -884.226436 where: bonds (distance) C4'-P energy: -155.382 bonds (distance) P-C4' energy: -164.675 flat angles C4'-P-C4' energy: -191.146 flat angles P-C4'-P energy: -125.446 tors. eta vs tors. theta energy: -247.578 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2593.226627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.226627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.889386 (E_RNA) where: Base-Base interactions energy: -1746.571 where: short stacking energy: -748.055 Base-Backbone interact. energy: -1.151 local terms energy: -850.166926 where: bonds (distance) C4'-P energy: -152.599 bonds (distance) P-C4' energy: -174.631 flat angles C4'-P-C4' energy: -167.150 flat angles P-C4'-P energy: -114.914 tors. eta vs tors. theta energy: -240.873 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2508.452630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.452630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.463325 (E_RNA) where: Base-Base interactions energy: -1713.221 where: short stacking energy: -699.887 Base-Backbone interact. energy: -4.643 local terms energy: -797.598664 where: bonds (distance) C4'-P energy: -157.293 bonds (distance) P-C4' energy: -146.402 flat angles C4'-P-C4' energy: -165.934 flat angles P-C4'-P energy: -118.967 tors. eta vs tors. theta energy: -209.003 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2282.172313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.172313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.475746 (E_RNA) where: Base-Base interactions energy: -1548.503 where: short stacking energy: -612.413 Base-Backbone interact. energy: 1.507 local terms energy: -749.479483 where: bonds (distance) C4'-P energy: -140.912 bonds (distance) P-C4' energy: -132.485 flat angles C4'-P-C4' energy: -180.790 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -177.875 Dist. restrs. and SS energy: 14.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2226.043372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.043372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.276777 (E_RNA) where: Base-Base interactions energy: -1543.446 where: short stacking energy: -598.000 Base-Backbone interact. energy: -2.910 local terms energy: -690.920698 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -147.801 flat angles C4'-P-C4' energy: -160.018 flat angles P-C4'-P energy: -91.841 tors. eta vs tors. theta energy: -165.118 Dist. restrs. and SS energy: 11.233 (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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1951.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.953866 (E_RNA) where: Base-Base interactions energy: -1306.561 where: short stacking energy: -559.182 Base-Backbone interact. energy: -4.127 local terms energy: -676.266126 where: bonds (distance) C4'-P energy: -128.552 bonds (distance) P-C4' energy: -155.139 flat angles C4'-P-C4' energy: -149.707 flat angles P-C4'-P energy: -83.305 tors. eta vs tors. theta energy: -159.563 Dist. restrs. and SS energy: 35.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -3186.752638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.752638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.740247 (E_RNA) where: Base-Base interactions energy: -2186.252 where: short stacking energy: -865.550 Base-Backbone interact. energy: 2.688 local terms energy: -1008.175875 where: bonds (distance) C4'-P energy: -178.278 bonds (distance) P-C4' energy: -202.783 flat angles C4'-P-C4' energy: -214.154 flat angles P-C4'-P energy: -133.269 tors. eta vs tors. theta energy: -279.691 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -3140.111467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.111467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.350702 (E_RNA) where: Base-Base interactions energy: -2136.316 where: short stacking energy: -906.530 Base-Backbone interact. energy: -5.567 local terms energy: -1002.467591 where: bonds (distance) C4'-P energy: -158.003 bonds (distance) P-C4' energy: -197.917 flat angles C4'-P-C4' energy: -216.332 flat angles P-C4'-P energy: -148.586 tors. eta vs tors. theta energy: -281.630 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2984.291472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.291472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.825401 (E_RNA) where: Base-Base interactions energy: -2070.665 where: short stacking energy: -862.148 Base-Backbone interact. energy: -2.786 local terms energy: -913.374720 where: bonds (distance) C4'-P energy: -173.603 bonds (distance) P-C4' energy: -146.241 flat angles C4'-P-C4' energy: -203.643 flat angles P-C4'-P energy: -118.367 tors. eta vs tors. theta energy: -271.520 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2899.025020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.025020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.336379 (E_RNA) where: Base-Base interactions energy: -2016.643 where: short stacking energy: -820.383 Base-Backbone interact. energy: -2.573 local terms energy: -886.119962 where: bonds (distance) C4'-P energy: -166.211 bonds (distance) P-C4' energy: -158.236 flat angles C4'-P-C4' energy: -197.754 flat angles P-C4'-P energy: -118.203 tors. eta vs tors. theta energy: -245.716 Dist. restrs. and SS energy: 6.311 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2714.639387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.639387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.742547 (E_RNA) where: Base-Base interactions energy: -1870.464 where: short stacking energy: -758.233 Base-Backbone interact. energy: 1.069 local terms energy: -848.347326 where: bonds (distance) C4'-P energy: -154.250 bonds (distance) P-C4' energy: -146.212 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -132.757 tors. eta vs tors. theta energy: -233.552 Dist. restrs. and SS energy: 3.103 (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: 192 Temperature: 1.150000 Total energy: -2617.685597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.685597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.749392 (E_RNA) where: Base-Base interactions energy: -1777.936 where: short stacking energy: -749.316 Base-Backbone interact. energy: -1.131 local terms energy: -841.682219 where: bonds (distance) C4'-P energy: -142.018 bonds (distance) P-C4' energy: -168.302 flat angles C4'-P-C4' energy: -170.385 flat angles P-C4'-P energy: -115.109 tors. eta vs tors. theta energy: -245.868 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2497.429646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.232142 (E_RNA) where: Base-Base interactions energy: -1695.537 where: short stacking energy: -690.510 Base-Backbone interact. energy: -1.601 local terms energy: -805.094062 where: bonds (distance) C4'-P energy: -143.216 bonds (distance) P-C4' energy: -145.303 flat angles C4'-P-C4' energy: -185.948 flat angles P-C4'-P energy: -115.513 tors. eta vs tors. theta energy: -215.114 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2239.228293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.131925 (E_RNA) where: Base-Base interactions energy: -1496.330 where: short stacking energy: -610.252 Base-Backbone interact. energy: 3.711 local terms energy: -760.513351 where: bonds (distance) C4'-P energy: -153.315 bonds (distance) P-C4' energy: -162.167 flat angles C4'-P-C4' energy: -153.927 flat angles P-C4'-P energy: -112.149 tors. eta vs tors. theta energy: -178.955 Dist. restrs. and SS energy: 13.904 (S_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: 192 Temperature: 1.300000 Total energy: -2207.395719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.395719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.168822 (E_RNA) where: Base-Base interactions energy: -1525.504 where: short stacking energy: -579.293 Base-Backbone interact. energy: 2.326 local terms energy: -694.991104 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -143.185 flat angles C4'-P-C4' energy: -154.933 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -189.536 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -2026.702659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.702659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.189499 (E_RNA) where: Base-Base interactions energy: -1374.005 where: short stacking energy: -571.072 Base-Backbone interact. energy: -0.607 local terms energy: -678.577427 where: bonds (distance) C4'-P energy: -146.698 bonds (distance) P-C4' energy: -149.180 flat angles C4'-P-C4' energy: -140.397 flat angles P-C4'-P energy: -98.098 tors. eta vs tors. theta energy: -144.206 Dist. restrs. and SS energy: 26.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -3206.257236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.257236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.407499 (E_RNA) where: Base-Base interactions energy: -2217.515 where: short stacking energy: -883.516 Base-Backbone interact. energy: -0.143 local terms energy: -991.749505 where: bonds (distance) C4'-P energy: -177.305 bonds (distance) P-C4' energy: -195.873 flat angles C4'-P-C4' energy: -201.760 flat angles P-C4'-P energy: -134.322 tors. eta vs tors. theta energy: -282.490 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -3179.352436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.352436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.780813 (E_RNA) where: Base-Base interactions energy: -2163.587 where: short stacking energy: -898.117 Base-Backbone interact. energy: -3.699 local terms energy: -1015.495032 where: bonds (distance) C4'-P energy: -198.586 bonds (distance) P-C4' energy: -182.009 flat angles C4'-P-C4' energy: -197.046 flat angles P-C4'-P energy: -146.231 tors. eta vs tors. theta energy: -291.623 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2959.304455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.304455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.249697 (E_RNA) where: Base-Base interactions energy: -2020.826 where: short stacking energy: -863.466 Base-Backbone interact. energy: 0.568 local terms energy: -942.991470 where: bonds (distance) C4'-P energy: -161.626 bonds (distance) P-C4' energy: -177.491 flat angles C4'-P-C4' energy: -193.821 flat angles P-C4'-P energy: -141.707 tors. eta vs tors. theta energy: -268.346 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2884.536746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.536746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.563927 (E_RNA) where: Base-Base interactions energy: -1977.446 where: short stacking energy: -783.136 Base-Backbone interact. energy: -0.584 local terms energy: -910.534447 where: bonds (distance) C4'-P energy: -184.139 bonds (distance) P-C4' energy: -158.577 flat angles C4'-P-C4' energy: -192.263 flat angles P-C4'-P energy: -130.053 tors. eta vs tors. theta energy: -245.503 Dist. restrs. and SS energy: 4.027 (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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2663.133944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.133944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.681028 (E_RNA) where: Base-Base interactions energy: -1784.213 where: short stacking energy: -762.212 Base-Backbone interact. energy: 1.659 local terms energy: -884.126400 where: bonds (distance) C4'-P energy: -167.406 bonds (distance) P-C4' energy: -164.869 flat angles C4'-P-C4' energy: -185.510 flat angles P-C4'-P energy: -121.913 tors. eta vs tors. theta energy: -244.427 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2561.457072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.457072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.896099 (E_RNA) where: Base-Base interactions energy: -1779.451 where: short stacking energy: -740.347 Base-Backbone interact. energy: -1.729 local terms energy: -784.715876 where: bonds (distance) C4'-P energy: -156.741 bonds (distance) P-C4' energy: -145.271 flat angles C4'-P-C4' energy: -159.871 flat angles P-C4'-P energy: -100.592 tors. eta vs tors. theta energy: -222.240 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2463.785992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.344561 (E_RNA) where: Base-Base interactions energy: -1674.567 where: short stacking energy: -688.750 Base-Backbone interact. energy: 0.286 local terms energy: -800.063953 where: bonds (distance) C4'-P energy: -148.840 bonds (distance) P-C4' energy: -147.879 flat angles C4'-P-C4' energy: -175.693 flat angles P-C4'-P energy: -118.786 tors. eta vs tors. theta energy: -208.866 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2218.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.192793 (E_RNA) where: Base-Base interactions energy: -1492.981 where: short stacking energy: -577.913 Base-Backbone interact. energy: -4.881 local terms energy: -738.330223 where: bonds (distance) C4'-P energy: -152.437 bonds (distance) P-C4' energy: -139.100 flat angles C4'-P-C4' energy: -164.115 flat angles P-C4'-P energy: -114.964 tors. eta vs tors. theta energy: -167.716 Dist. restrs. and SS energy: 17.380 (S_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: 193 Temperature: 1.300000 Total energy: -2173.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.316479 (E_RNA) where: Base-Base interactions energy: -1488.269 where: short stacking energy: -609.377 Base-Backbone interact. energy: 0.737 local terms energy: -698.784760 where: bonds (distance) C4'-P energy: -147.394 bonds (distance) P-C4' energy: -132.238 flat angles C4'-P-C4' energy: -149.715 flat angles P-C4'-P energy: -98.193 tors. eta vs tors. theta energy: -171.245 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -2016.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.049388 (E_RNA) where: Base-Base interactions energy: -1383.852 where: short stacking energy: -553.663 Base-Backbone interact. energy: 7.198 local terms energy: -665.395569 where: bonds (distance) C4'-P energy: -127.506 bonds (distance) P-C4' energy: -144.112 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -85.597 tors. eta vs tors. theta energy: -156.603 Dist. restrs. and SS energy: 25.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -3228.619460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.619460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3232.110761 (E_RNA) where: Base-Base interactions energy: -2230.432 where: short stacking energy: -934.277 Base-Backbone interact. energy: 4.488 local terms energy: -1006.166438 where: bonds (distance) C4'-P energy: -181.049 bonds (distance) P-C4' energy: -190.239 flat angles C4'-P-C4' energy: -198.864 flat angles P-C4'-P energy: -151.472 tors. eta vs tors. theta energy: -284.541 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -3163.396127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.396127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.560608 (E_RNA) where: Base-Base interactions energy: -2166.250 where: short stacking energy: -902.441 Base-Backbone interact. energy: 0.142 local terms energy: -1001.452437 where: bonds (distance) C4'-P energy: -167.411 bonds (distance) P-C4' energy: -186.927 flat angles C4'-P-C4' energy: -204.916 flat angles P-C4'-P energy: -153.393 tors. eta vs tors. theta energy: -288.806 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -3009.793002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.793002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.745675 (E_RNA) where: Base-Base interactions energy: -2033.952 where: short stacking energy: -863.812 Base-Backbone interact. energy: -0.767 local terms energy: -978.026094 where: bonds (distance) C4'-P energy: -166.685 bonds (distance) P-C4' energy: -183.611 flat angles C4'-P-C4' energy: -210.613 flat angles P-C4'-P energy: -134.492 tors. eta vs tors. theta energy: -282.625 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2911.923817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.923817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.615322 (E_RNA) where: Base-Base interactions energy: -2047.682 where: short stacking energy: -828.691 Base-Backbone interact. energy: 3.003 local terms energy: -869.937128 where: bonds (distance) C4'-P energy: -152.900 bonds (distance) P-C4' energy: -138.515 flat angles C4'-P-C4' energy: -198.155 flat angles P-C4'-P energy: -134.452 tors. eta vs tors. theta energy: -245.915 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2666.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.009736 (E_RNA) where: Base-Base interactions energy: -1807.137 where: short stacking energy: -753.518 Base-Backbone interact. energy: -0.468 local terms energy: -862.404670 where: bonds (distance) C4'-P energy: -132.426 bonds (distance) P-C4' energy: -177.319 flat angles C4'-P-C4' energy: -193.350 flat angles P-C4'-P energy: -119.162 tors. eta vs tors. theta energy: -240.148 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2617.985923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.998579 (E_RNA) where: Base-Base interactions energy: -1795.438 where: short stacking energy: -711.803 Base-Backbone interact. energy: -0.558 local terms energy: -830.002038 where: bonds (distance) C4'-P energy: -141.877 bonds (distance) P-C4' energy: -168.470 flat angles C4'-P-C4' energy: -188.388 flat angles P-C4'-P energy: -111.184 tors. eta vs tors. theta energy: -220.082 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2481.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.179801 (E_RNA) where: Base-Base interactions energy: -1688.296 where: short stacking energy: -700.008 Base-Backbone interact. energy: 1.187 local terms energy: -802.070077 where: bonds (distance) C4'-P energy: -151.337 bonds (distance) P-C4' energy: -170.869 flat angles C4'-P-C4' energy: -168.676 flat angles P-C4'-P energy: -106.950 tors. eta vs tors. theta energy: -204.238 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2229.073602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.073602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.201133 (E_RNA) where: Base-Base interactions energy: -1530.383 where: short stacking energy: -603.933 Base-Backbone interact. energy: 4.557 local terms energy: -721.374703 where: bonds (distance) C4'-P energy: -140.934 bonds (distance) P-C4' energy: -142.750 flat angles C4'-P-C4' energy: -167.325 flat angles P-C4'-P energy: -96.399 tors. eta vs tors. theta energy: -173.966 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2117.615955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.615955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.322763 (E_RNA) where: Base-Base interactions energy: -1463.587 where: short stacking energy: -600.167 Base-Backbone interact. energy: 1.282 local terms energy: -676.017346 where: bonds (distance) C4'-P energy: -141.524 bonds (distance) P-C4' energy: -122.923 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -172.889 Dist. restrs. and SS energy: 20.707 (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: 194 Temperature: 1.350000 Total energy: -2026.032598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.032598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.069574 (E_RNA) where: Base-Base interactions energy: -1410.655 where: short stacking energy: -548.656 Base-Backbone interact. energy: 4.087 local terms energy: -635.501383 where: bonds (distance) C4'-P energy: -143.398 bonds (distance) P-C4' energy: -119.605 flat angles C4'-P-C4' energy: -133.954 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -151.188 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -3243.259405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.259405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.871693 (E_RNA) where: Base-Base interactions energy: -2228.054 where: short stacking energy: -921.007 Base-Backbone interact. energy: -5.193 local terms energy: -1015.624341 where: bonds (distance) C4'-P energy: -171.199 bonds (distance) P-C4' energy: -186.009 flat angles C4'-P-C4' energy: -223.844 flat angles P-C4'-P energy: -138.533 tors. eta vs tors. theta energy: -296.039 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -3149.649670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.649670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.296274 (E_RNA) where: Base-Base interactions energy: -2167.906 where: short stacking energy: -887.603 Base-Backbone interact. energy: -4.437 local terms energy: -979.952718 where: bonds (distance) C4'-P energy: -172.372 bonds (distance) P-C4' energy: -182.267 flat angles C4'-P-C4' energy: -214.902 flat angles P-C4'-P energy: -134.978 tors. eta vs tors. theta energy: -275.434 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -3012.782768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.782768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.755652 (E_RNA) where: Base-Base interactions energy: -2025.756 where: short stacking energy: -880.152 Base-Backbone interact. energy: 0.436 local terms energy: -991.435757 where: bonds (distance) C4'-P energy: -178.409 bonds (distance) P-C4' energy: -184.243 flat angles C4'-P-C4' energy: -202.629 flat angles P-C4'-P energy: -150.779 tors. eta vs tors. theta energy: -275.376 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2923.388629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.388629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.463274 (E_RNA) where: Base-Base interactions energy: -2037.778 where: short stacking energy: -831.566 Base-Backbone interact. energy: 1.032 local terms energy: -889.717525 where: bonds (distance) C4'-P energy: -169.943 bonds (distance) P-C4' energy: -163.603 flat angles C4'-P-C4' energy: -183.300 flat angles P-C4'-P energy: -124.944 tors. eta vs tors. theta energy: -247.928 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2702.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.005420 (E_RNA) where: Base-Base interactions energy: -1881.317 where: short stacking energy: -769.177 Base-Backbone interact. energy: -3.335 local terms energy: -821.352911 where: bonds (distance) C4'-P energy: -134.361 bonds (distance) P-C4' energy: -162.556 flat angles C4'-P-C4' energy: -171.639 flat angles P-C4'-P energy: -113.607 tors. eta vs tors. theta energy: -239.189 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2627.574057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.574057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.149718 (E_RNA) where: Base-Base interactions energy: -1768.877 where: short stacking energy: -717.259 Base-Backbone interact. energy: -2.084 local terms energy: -860.188828 where: bonds (distance) C4'-P energy: -165.160 bonds (distance) P-C4' energy: -155.278 flat angles C4'-P-C4' energy: -176.119 flat angles P-C4'-P energy: -129.432 tors. eta vs tors. theta energy: -234.200 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2442.363118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.363118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.643803 (E_RNA) where: Base-Base interactions energy: -1688.180 where: short stacking energy: -676.459 Base-Backbone interact. energy: -2.738 local terms energy: -760.725198 where: bonds (distance) C4'-P energy: -154.930 bonds (distance) P-C4' energy: -133.573 flat angles C4'-P-C4' energy: -170.929 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -200.668 Dist. restrs. and SS energy: 9.281 (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: 195 Temperature: 1.250000 Total energy: -2292.704594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.704594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.905664 (E_RNA) where: Base-Base interactions energy: -1555.196 where: short stacking energy: -631.582 Base-Backbone interact. energy: -5.359 local terms energy: -743.351225 where: bonds (distance) C4'-P energy: -162.459 bonds (distance) P-C4' energy: -119.896 flat angles C4'-P-C4' energy: -168.365 flat angles P-C4'-P energy: -104.829 tors. eta vs tors. theta energy: -187.803 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -2112.283173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.283173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.669813 (E_RNA) where: Base-Base interactions energy: -1443.372 where: short stacking energy: -593.572 Base-Backbone interact. energy: -2.534 local terms energy: -683.763051 where: bonds (distance) C4'-P energy: -134.722 bonds (distance) P-C4' energy: -136.918 flat angles C4'-P-C4' energy: -151.878 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -176.861 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2134.610172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.353399 (E_RNA) where: Base-Base interactions energy: -1496.522 where: short stacking energy: -594.663 Base-Backbone interact. energy: -2.110 local terms energy: -654.720889 where: bonds (distance) C4'-P energy: -136.678 bonds (distance) P-C4' energy: -117.631 flat angles C4'-P-C4' energy: -154.943 flat angles P-C4'-P energy: -74.018 tors. eta vs tors. theta energy: -171.450 Dist. restrs. and SS energy: 18.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3242.948074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.948074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.873155 (E_RNA) where: Base-Base interactions energy: -2248.701 where: short stacking energy: -902.690 Base-Backbone interact. energy: -5.943 local terms energy: -992.228925 where: bonds (distance) C4'-P energy: -173.852 bonds (distance) P-C4' energy: -180.253 flat angles C4'-P-C4' energy: -199.371 flat angles P-C4'-P energy: -147.489 tors. eta vs tors. theta energy: -291.264 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -3142.672967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.672967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.717146 (E_RNA) where: Base-Base interactions energy: -2156.682 where: short stacking energy: -876.881 Base-Backbone interact. energy: -1.548 local terms energy: -987.486322 where: bonds (distance) C4'-P energy: -173.498 bonds (distance) P-C4' energy: -184.730 flat angles C4'-P-C4' energy: -199.394 flat angles P-C4'-P energy: -142.384 tors. eta vs tors. theta energy: -287.481 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2951.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.217835 (E_RNA) where: Base-Base interactions energy: -2024.622 where: short stacking energy: -859.650 Base-Backbone interact. energy: 0.172 local terms energy: -928.768096 where: bonds (distance) C4'-P energy: -163.897 bonds (distance) P-C4' energy: -170.876 flat angles C4'-P-C4' energy: -194.620 flat angles P-C4'-P energy: -120.897 tors. eta vs tors. theta energy: -278.478 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2926.773891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.773891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.393191 (E_RNA) where: Base-Base interactions energy: -2049.601 where: short stacking energy: -812.698 Base-Backbone interact. energy: -6.403 local terms energy: -874.389655 where: bonds (distance) C4'-P energy: -136.549 bonds (distance) P-C4' energy: -160.996 flat angles C4'-P-C4' energy: -197.809 flat angles P-C4'-P energy: -130.241 tors. eta vs tors. theta energy: -248.795 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2666.743903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.743903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.165714 (E_RNA) where: Base-Base interactions energy: -1816.558 where: short stacking energy: -733.957 Base-Backbone interact. energy: -2.767 local terms energy: -852.840887 where: bonds (distance) C4'-P energy: -173.075 bonds (distance) P-C4' energy: -164.917 flat angles C4'-P-C4' energy: -176.866 flat angles P-C4'-P energy: -112.093 tors. eta vs tors. theta energy: -225.890 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2537.029495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.029495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.312795 (E_RNA) where: Base-Base interactions energy: -1745.861 where: short stacking energy: -706.735 Base-Backbone interact. energy: 1.099 local terms energy: -797.551232 where: bonds (distance) C4'-P energy: -131.348 bonds (distance) P-C4' energy: -152.963 flat angles C4'-P-C4' energy: -178.252 flat angles P-C4'-P energy: -113.587 tors. eta vs tors. theta energy: -221.401 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2464.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.989186 (E_RNA) where: Base-Base interactions energy: -1702.820 where: short stacking energy: -686.582 Base-Backbone interact. energy: -0.693 local terms energy: -770.476237 where: bonds (distance) C4'-P energy: -124.352 bonds (distance) P-C4' energy: -161.330 flat angles C4'-P-C4' energy: -171.675 flat angles P-C4'-P energy: -124.189 tors. eta vs tors. theta energy: -188.930 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2198.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.245992 (E_RNA) where: Base-Base interactions energy: -1492.223 where: short stacking energy: -600.051 Base-Backbone interact. energy: -2.533 local terms energy: -720.489996 where: bonds (distance) C4'-P energy: -141.021 bonds (distance) P-C4' energy: -161.320 flat angles C4'-P-C4' energy: -163.495 flat angles P-C4'-P energy: -88.535 tors. eta vs tors. theta energy: -166.119 Dist. restrs. and SS energy: 17.006 (S_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: 196 Temperature: 1.300000 Total energy: -2114.991064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.991064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.285414 (E_RNA) where: Base-Base interactions energy: -1456.593 where: short stacking energy: -569.623 Base-Backbone interact. energy: -0.627 local terms energy: -673.066350 where: bonds (distance) C4'-P energy: -142.614 bonds (distance) P-C4' energy: -133.411 flat angles C4'-P-C4' energy: -163.939 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -152.221 Dist. restrs. and SS energy: 15.294 (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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2044.257845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.257845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.186642 (E_RNA) where: Base-Base interactions energy: -1386.302 where: short stacking energy: -530.403 Base-Backbone interact. energy: 2.835 local terms energy: -674.719167 where: bonds (distance) C4'-P energy: -126.907 bonds (distance) P-C4' energy: -152.487 flat angles C4'-P-C4' energy: -155.489 flat angles P-C4'-P energy: -91.478 tors. eta vs tors. theta energy: -148.358 Dist. restrs. and SS energy: 13.929 (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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -3240.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3245.000200 (E_RNA) where: Base-Base interactions energy: -2242.876 where: short stacking energy: -920.534 Base-Backbone interact. energy: -0.993 local terms energy: -1001.131383 where: bonds (distance) C4'-P energy: -174.536 bonds (distance) P-C4' energy: -190.526 flat angles C4'-P-C4' energy: -203.138 flat angles P-C4'-P energy: -142.312 tors. eta vs tors. theta energy: -290.620 Dist. restrs. and SS energy: 4.498 (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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -3109.256877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.256877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.153348 (E_RNA) where: Base-Base interactions energy: -2145.475 where: short stacking energy: -869.650 Base-Backbone interact. energy: -3.434 local terms energy: -966.244042 where: bonds (distance) C4'-P energy: -166.360 bonds (distance) P-C4' energy: -185.696 flat angles C4'-P-C4' energy: -203.254 flat angles P-C4'-P energy: -126.394 tors. eta vs tors. theta energy: -284.539 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2979.543823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.543823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.359613 (E_RNA) where: Base-Base interactions energy: -2042.854 where: short stacking energy: -868.482 Base-Backbone interact. energy: -5.033 local terms energy: -938.472794 where: bonds (distance) C4'-P energy: -156.711 bonds (distance) P-C4' energy: -174.900 flat angles C4'-P-C4' energy: -201.396 flat angles P-C4'-P energy: -137.455 tors. eta vs tors. theta energy: -268.010 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2949.661903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.661903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.613466 (E_RNA) where: Base-Base interactions energy: -2036.018 where: short stacking energy: -822.142 Base-Backbone interact. energy: -3.035 local terms energy: -914.560277 where: bonds (distance) C4'-P energy: -181.877 bonds (distance) P-C4' energy: -165.759 flat angles C4'-P-C4' energy: -178.163 flat angles P-C4'-P energy: -134.156 tors. eta vs tors. theta energy: -254.605 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2692.600359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.600359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.872248 (E_RNA) where: Base-Base interactions energy: -1866.362 where: short stacking energy: -775.788 Base-Backbone interact. energy: 1.536 local terms energy: -832.046423 where: bonds (distance) C4'-P energy: -155.642 bonds (distance) P-C4' energy: -151.767 flat angles C4'-P-C4' energy: -185.838 flat angles P-C4'-P energy: -115.008 tors. eta vs tors. theta energy: -223.792 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2604.382032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.382032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.910687 (E_RNA) where: Base-Base interactions energy: -1766.545 where: short stacking energy: -726.944 Base-Backbone interact. energy: -1.081 local terms energy: -841.284611 where: bonds (distance) C4'-P energy: -164.957 bonds (distance) P-C4' energy: -155.793 flat angles C4'-P-C4' energy: -177.638 flat angles P-C4'-P energy: -111.562 tors. eta vs tors. theta energy: -231.336 Dist. restrs. and SS energy: 4.529 (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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2475.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.793654 (E_RNA) where: Base-Base interactions energy: -1723.154 where: short stacking energy: -657.535 Base-Backbone interact. energy: -0.540 local terms energy: -760.099639 where: bonds (distance) C4'-P energy: -155.503 bonds (distance) P-C4' energy: -140.390 flat angles C4'-P-C4' energy: -149.973 flat angles P-C4'-P energy: -113.798 tors. eta vs tors. theta energy: -200.436 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2249.021942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.021942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.152127 (E_RNA) where: Base-Base interactions energy: -1575.744 where: short stacking energy: -642.528 Base-Backbone interact. energy: 1.835 local terms energy: -695.243158 where: bonds (distance) C4'-P energy: -131.092 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -167.788 flat angles P-C4'-P energy: -93.092 tors. eta vs tors. theta energy: -179.913 Dist. restrs. and SS energy: 20.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2084.755762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.755762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.787958 (E_RNA) where: Base-Base interactions energy: -1423.178 where: short stacking energy: -559.732 Base-Backbone interact. energy: 7.243 local terms energy: -679.852963 where: bonds (distance) C4'-P energy: -143.909 bonds (distance) P-C4' energy: -145.328 flat angles C4'-P-C4' energy: -155.887 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -161.596 Dist. restrs. and SS energy: 11.032 (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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -2028.721232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.158049 (E_RNA) where: Base-Base interactions energy: -1377.458 where: short stacking energy: -547.305 Base-Backbone interact. energy: 1.434 local terms energy: -673.134622 where: bonds (distance) C4'-P energy: -132.230 bonds (distance) P-C4' energy: -163.484 flat angles C4'-P-C4' energy: -139.489 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -152.543 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -3217.244132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.244132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.761030 (E_RNA) where: Base-Base interactions energy: -2245.719 where: short stacking energy: -920.748 Base-Backbone interact. energy: -1.075 local terms energy: -974.967230 where: bonds (distance) C4'-P energy: -182.862 bonds (distance) P-C4' energy: -185.094 flat angles C4'-P-C4' energy: -203.489 flat angles P-C4'-P energy: -121.459 tors. eta vs tors. theta energy: -282.064 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -3121.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.755972 (E_RNA) where: Base-Base interactions energy: -2124.277 where: short stacking energy: -902.960 Base-Backbone interact. energy: -3.503 local terms energy: -997.975141 where: bonds (distance) C4'-P energy: -163.847 bonds (distance) P-C4' energy: -199.634 flat angles C4'-P-C4' energy: -206.511 flat angles P-C4'-P energy: -140.133 tors. eta vs tors. theta energy: -287.850 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2981.080136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.080136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.750925 (E_RNA) where: Base-Base interactions energy: -2034.830 where: short stacking energy: -853.045 Base-Backbone interact. energy: -1.608 local terms energy: -948.313072 where: bonds (distance) C4'-P energy: -177.178 bonds (distance) P-C4' energy: -160.438 flat angles C4'-P-C4' energy: -203.030 flat angles P-C4'-P energy: -135.683 tors. eta vs tors. theta energy: -271.984 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2909.307162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.307162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.133666 (E_RNA) where: Base-Base interactions energy: -2010.812 where: short stacking energy: -847.719 Base-Backbone interact. energy: 1.016 local terms energy: -903.337609 where: bonds (distance) C4'-P energy: -166.440 bonds (distance) P-C4' energy: -155.113 flat angles C4'-P-C4' energy: -192.496 flat angles P-C4'-P energy: -115.618 tors. eta vs tors. theta energy: -273.670 Dist. restrs. and SS energy: 3.827 (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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2702.502743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.502743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.373838 (E_RNA) where: Base-Base interactions energy: -1838.581 where: short stacking energy: -784.238 Base-Backbone interact. energy: -0.863 local terms energy: -868.930316 where: bonds (distance) C4'-P energy: -145.525 bonds (distance) P-C4' energy: -162.832 flat angles C4'-P-C4' energy: -187.274 flat angles P-C4'-P energy: -143.723 tors. eta vs tors. theta energy: -229.576 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2605.975351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.975351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.604320 (E_RNA) where: Base-Base interactions energy: -1768.586 where: short stacking energy: -738.731 Base-Backbone interact. energy: -1.398 local terms energy: -838.620674 where: bonds (distance) C4'-P energy: -152.440 bonds (distance) P-C4' energy: -150.618 flat angles C4'-P-C4' energy: -186.159 flat angles P-C4'-P energy: -111.125 tors. eta vs tors. theta energy: -238.278 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2476.205750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.205750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.054359 (E_RNA) where: Base-Base interactions energy: -1706.598 where: short stacking energy: -669.968 Base-Backbone interact. energy: 3.618 local terms energy: -781.074090 where: bonds (distance) C4'-P energy: -156.315 bonds (distance) P-C4' energy: -147.864 flat angles C4'-P-C4' energy: -170.479 flat angles P-C4'-P energy: -114.695 tors. eta vs tors. theta energy: -191.722 Dist. restrs. and SS energy: 7.849 (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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2206.229330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.229330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.791378 (E_RNA) where: Base-Base interactions energy: -1482.267 where: short stacking energy: -602.040 Base-Backbone interact. energy: -0.358 local terms energy: -744.166299 where: bonds (distance) C4'-P energy: -135.264 bonds (distance) P-C4' energy: -154.925 flat angles C4'-P-C4' energy: -171.280 flat angles P-C4'-P energy: -116.298 tors. eta vs tors. theta energy: -166.400 Dist. restrs. and SS energy: 20.562 (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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2108.667926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.667926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.690446 (E_RNA) where: Base-Base interactions energy: -1433.031 where: short stacking energy: -585.558 Base-Backbone interact. energy: -1.454 local terms energy: -691.205550 where: bonds (distance) C4'-P energy: -162.597 bonds (distance) P-C4' energy: -130.942 flat angles C4'-P-C4' energy: -144.210 flat angles P-C4'-P energy: -76.386 tors. eta vs tors. theta energy: -177.071 Dist. restrs. and SS energy: 17.023 (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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -2049.116824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.116824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.794806 (E_RNA) where: Base-Base interactions energy: -1390.835 where: short stacking energy: -563.122 Base-Backbone interact. energy: 0.983 local terms energy: -683.943209 where: bonds (distance) C4'-P energy: -138.130 bonds (distance) P-C4' energy: -155.630 flat angles C4'-P-C4' energy: -149.268 flat angles P-C4'-P energy: -89.192 tors. eta vs tors. theta energy: -151.723 Dist. restrs. and SS energy: 24.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -3223.152191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3223.152191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.198931 (E_RNA) where: Base-Base interactions energy: -2252.054 where: short stacking energy: -905.773 Base-Backbone interact. energy: 5.006 local terms energy: -979.150300 where: bonds (distance) C4'-P energy: -164.958 bonds (distance) P-C4' energy: -186.719 flat angles C4'-P-C4' energy: -196.683 flat angles P-C4'-P energy: -148.739 tors. eta vs tors. theta energy: -282.052 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -3167.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.289138 (E_RNA) where: Base-Base interactions energy: -2155.159 where: short stacking energy: -877.625 Base-Backbone interact. energy: -5.374 local terms energy: -1011.755814 where: bonds (distance) C4'-P energy: -182.992 bonds (distance) P-C4' energy: -193.772 flat angles C4'-P-C4' energy: -198.182 flat angles P-C4'-P energy: -152.025 tors. eta vs tors. theta energy: -284.785 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2997.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.542368 (E_RNA) where: Base-Base interactions energy: -2071.206 where: short stacking energy: -853.584 Base-Backbone interact. energy: -0.491 local terms energy: -930.845651 where: bonds (distance) C4'-P energy: -160.191 bonds (distance) P-C4' energy: -159.854 flat angles C4'-P-C4' energy: -200.396 flat angles P-C4'-P energy: -137.905 tors. eta vs tors. theta energy: -272.499 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2875.856865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.546293 (E_RNA) where: Base-Base interactions energy: -1979.561 where: short stacking energy: -816.165 Base-Backbone interact. energy: -0.898 local terms energy: -900.087799 where: bonds (distance) C4'-P energy: -161.899 bonds (distance) P-C4' energy: -166.497 flat angles C4'-P-C4' energy: -203.377 flat angles P-C4'-P energy: -111.222 tors. eta vs tors. theta energy: -257.093 Dist. restrs. and SS energy: 4.689 (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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2715.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.483737 (E_RNA) where: Base-Base interactions energy: -1834.111 where: short stacking energy: -765.965 Base-Backbone interact. energy: -4.144 local terms energy: -881.228729 where: bonds (distance) C4'-P energy: -170.094 bonds (distance) P-C4' energy: -175.076 flat angles C4'-P-C4' energy: -179.488 flat angles P-C4'-P energy: -121.841 tors. eta vs tors. theta energy: -234.731 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2569.741551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.741551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.319061 (E_RNA) where: Base-Base interactions energy: -1730.849 where: short stacking energy: -731.931 Base-Backbone interact. energy: 4.109 local terms energy: -846.578837 where: bonds (distance) C4'-P energy: -154.495 bonds (distance) P-C4' energy: -153.520 flat angles C4'-P-C4' energy: -183.159 flat angles P-C4'-P energy: -123.915 tors. eta vs tors. theta energy: -231.490 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2503.593378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.593378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.828358 (E_RNA) where: Base-Base interactions energy: -1715.194 where: short stacking energy: -658.792 Base-Backbone interact. energy: -2.196 local terms energy: -792.438680 where: bonds (distance) C4'-P energy: -161.808 bonds (distance) P-C4' energy: -157.896 flat angles C4'-P-C4' energy: -144.224 flat angles P-C4'-P energy: -120.446 tors. eta vs tors. theta energy: -208.064 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2309.486855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.486855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.824443 (E_RNA) where: Base-Base interactions energy: -1566.365 where: short stacking energy: -634.447 Base-Backbone interact. energy: 2.542 local terms energy: -761.002346 where: bonds (distance) C4'-P energy: -141.194 bonds (distance) P-C4' energy: -141.481 flat angles C4'-P-C4' energy: -178.489 flat angles P-C4'-P energy: -106.867 tors. eta vs tors. theta energy: -192.972 Dist. restrs. and SS energy: 15.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2087.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.717878 (E_RNA) where: Base-Base interactions energy: -1425.154 where: short stacking energy: -555.791 Base-Backbone interact. energy: -2.289 local terms energy: -679.275105 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -147.899 flat angles C4'-P-C4' energy: -156.811 flat angles P-C4'-P energy: -88.980 tors. eta vs tors. theta energy: -146.518 Dist. restrs. and SS energy: 19.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1976.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.027896 (E_RNA) where: Base-Base interactions energy: -1312.193 where: short stacking energy: -557.935 Base-Backbone interact. energy: -1.467 local terms energy: -685.367207 where: bonds (distance) C4'-P energy: -131.920 bonds (distance) P-C4' energy: -147.434 flat angles C4'-P-C4' energy: -161.103 flat angles P-C4'-P energy: -84.084 tors. eta vs tors. theta energy: -160.826 Dist. restrs. and SS energy: 22.641 (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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -3230.949640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.949640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3234.986498 (E_RNA) where: Base-Base interactions energy: -2240.513 where: short stacking energy: -923.224 Base-Backbone interact. energy: -2.854 local terms energy: -991.619913 where: bonds (distance) C4'-P energy: -179.577 bonds (distance) P-C4' energy: -174.504 flat angles C4'-P-C4' energy: -201.919 flat angles P-C4'-P energy: -143.845 tors. eta vs tors. theta energy: -291.776 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -3154.367004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.367004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.491860 (E_RNA) where: Base-Base interactions energy: -2164.516 where: short stacking energy: -890.981 Base-Backbone interact. energy: -2.485 local terms energy: -990.489971 where: bonds (distance) C4'-P energy: -177.237 bonds (distance) P-C4' energy: -195.039 flat angles C4'-P-C4' energy: -199.634 flat angles P-C4'-P energy: -137.751 tors. eta vs tors. theta energy: -280.828 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -3010.119268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.119268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.705521 (E_RNA) where: Base-Base interactions energy: -2097.169 where: short stacking energy: -851.042 Base-Backbone interact. energy: -6.067 local terms energy: -909.469433 where: bonds (distance) C4'-P energy: -161.574 bonds (distance) P-C4' energy: -165.107 flat angles C4'-P-C4' energy: -192.846 flat angles P-C4'-P energy: -134.238 tors. eta vs tors. theta energy: -255.704 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2895.953312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.953312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.942023 (E_RNA) where: Base-Base interactions energy: -1987.332 where: short stacking energy: -858.929 Base-Backbone interact. energy: 2.196 local terms energy: -914.805628 where: bonds (distance) C4'-P energy: -158.795 bonds (distance) P-C4' energy: -172.248 flat angles C4'-P-C4' energy: -187.779 flat angles P-C4'-P energy: -132.693 tors. eta vs tors. theta energy: -263.292 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2779.674400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.674400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.404072 (E_RNA) where: Base-Base interactions energy: -1928.177 where: short stacking energy: -792.110 Base-Backbone interact. energy: 0.169 local terms energy: -857.396559 where: bonds (distance) C4'-P energy: -144.641 bonds (distance) P-C4' energy: -157.560 flat angles C4'-P-C4' energy: -192.291 flat angles P-C4'-P energy: -128.225 tors. eta vs tors. theta energy: -234.680 Dist. restrs. and SS energy: 5.730 (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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2517.000697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.000697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.415154 (E_RNA) where: Base-Base interactions energy: -1700.604 where: short stacking energy: -704.654 Base-Backbone interact. energy: 1.274 local terms energy: -822.085145 where: bonds (distance) C4'-P energy: -158.880 bonds (distance) P-C4' energy: -159.545 flat angles C4'-P-C4' energy: -182.750 flat angles P-C4'-P energy: -117.642 tors. eta vs tors. theta energy: -203.268 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2540.757329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.757329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.375860 (E_RNA) where: Base-Base interactions energy: -1732.552 where: short stacking energy: -690.460 Base-Backbone interact. energy: 2.336 local terms energy: -815.160053 where: bonds (distance) C4'-P energy: -126.459 bonds (distance) P-C4' energy: -166.479 flat angles C4'-P-C4' energy: -189.699 flat angles P-C4'-P energy: -110.302 tors. eta vs tors. theta energy: -222.221 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2198.347084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.347084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.873479 (E_RNA) where: Base-Base interactions energy: -1483.194 where: short stacking energy: -637.238 Base-Backbone interact. energy: -4.803 local terms energy: -736.877187 where: bonds (distance) C4'-P energy: -148.525 bonds (distance) P-C4' energy: -131.332 flat angles C4'-P-C4' energy: -176.351 flat angles P-C4'-P energy: -102.114 tors. eta vs tors. theta energy: -178.556 Dist. restrs. and SS energy: 26.526 (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: 200 Temperature: 1.300000 Total energy: -2093.707681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.707681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.108235 (E_RNA) where: Base-Base interactions energy: -1402.348 where: short stacking energy: -564.399 Base-Backbone interact. energy: 4.176 local terms energy: -711.936214 where: bonds (distance) C4'-P energy: -138.197 bonds (distance) P-C4' energy: -146.336 flat angles C4'-P-C4' energy: -150.832 flat angles P-C4'-P energy: -97.986 tors. eta vs tors. theta energy: -178.585 Dist. restrs. and SS energy: 16.401 (S_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: 200 Temperature: 1.350000 Total energy: -2049.886044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.886044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.348652 (E_RNA) where: Base-Base interactions energy: -1409.551 where: short stacking energy: -568.316 Base-Backbone interact. energy: -2.566 local terms energy: -674.231684 where: bonds (distance) C4'-P energy: -114.944 bonds (distance) P-C4' energy: -118.474 flat angles C4'-P-C4' energy: -155.022 flat angles P-C4'-P energy: -103.225 tors. eta vs tors. theta energy: -182.567 Dist. restrs. and SS energy: 36.463 (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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -3240.712321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.712321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3243.303722 (E_RNA) where: Base-Base interactions energy: -2249.076 where: short stacking energy: -913.241 Base-Backbone interact. energy: -3.953 local terms energy: -990.274845 where: bonds (distance) C4'-P energy: -185.820 bonds (distance) P-C4' energy: -198.595 flat angles C4'-P-C4' energy: -205.422 flat angles P-C4'-P energy: -121.061 tors. eta vs tors. theta energy: -279.376 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -3146.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.118862 (E_RNA) where: Base-Base interactions energy: -2148.891 where: short stacking energy: -897.856 Base-Backbone interact. energy: -7.057 local terms energy: -994.170652 where: bonds (distance) C4'-P energy: -167.809 bonds (distance) P-C4' energy: -190.519 flat angles C4'-P-C4' energy: -207.118 flat angles P-C4'-P energy: -141.630 tors. eta vs tors. theta energy: -287.095 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -3020.480130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.480130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.022750 (E_RNA) where: Base-Base interactions energy: -2092.115 where: short stacking energy: -852.207 Base-Backbone interact. energy: 2.826 local terms energy: -933.733844 where: bonds (distance) C4'-P energy: -176.641 bonds (distance) P-C4' energy: -171.959 flat angles C4'-P-C4' energy: -190.816 flat angles P-C4'-P energy: -118.420 tors. eta vs tors. theta energy: -275.897 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2866.712368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.712368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.942597 (E_RNA) where: Base-Base interactions energy: -1916.633 where: short stacking energy: -820.085 Base-Backbone interact. energy: -4.142 local terms energy: -951.166964 where: bonds (distance) C4'-P energy: -165.080 bonds (distance) P-C4' energy: -189.061 flat angles C4'-P-C4' energy: -197.904 flat angles P-C4'-P energy: -140.425 tors. eta vs tors. theta energy: -258.698 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2744.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.664447 (E_RNA) where: Base-Base interactions energy: -1907.889 where: short stacking energy: -798.264 Base-Backbone interact. energy: -6.896 local terms energy: -833.879384 where: bonds (distance) C4'-P energy: -151.503 bonds (distance) P-C4' energy: -146.505 flat angles C4'-P-C4' energy: -185.176 flat angles P-C4'-P energy: -110.270 tors. eta vs tors. theta energy: -240.425 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2633.261032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.261032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.612053 (E_RNA) where: Base-Base interactions energy: -1805.796 where: short stacking energy: -743.902 Base-Backbone interact. energy: -1.922 local terms energy: -830.894610 where: bonds (distance) C4'-P energy: -146.530 bonds (distance) P-C4' energy: -175.479 flat angles C4'-P-C4' energy: -170.449 flat angles P-C4'-P energy: -103.053 tors. eta vs tors. theta energy: -235.383 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2391.788128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.788128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.431575 (E_RNA) where: Base-Base interactions energy: -1627.680 where: short stacking energy: -664.779 Base-Backbone interact. energy: -3.379 local terms energy: -767.372889 where: bonds (distance) C4'-P energy: -153.506 bonds (distance) P-C4' energy: -143.380 flat angles C4'-P-C4' energy: -158.565 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -209.869 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2240.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.547198 (E_RNA) where: Base-Base interactions energy: -1516.425 where: short stacking energy: -616.962 Base-Backbone interact. energy: -0.749 local terms energy: -732.373825 where: bonds (distance) C4'-P energy: -140.417 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -168.343 flat angles P-C4'-P energy: -111.636 tors. eta vs tors. theta energy: -177.399 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2168.745217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.745217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.703341 (E_RNA) where: Base-Base interactions energy: -1457.915 where: short stacking energy: -606.825 Base-Backbone interact. energy: -1.021 local terms energy: -722.766926 where: bonds (distance) C4'-P energy: -150.132 bonds (distance) P-C4' energy: -143.842 flat angles C4'-P-C4' energy: -161.633 flat angles P-C4'-P energy: -90.270 tors. eta vs tors. theta energy: -176.890 Dist. restrs. and SS energy: 12.958 (S_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: 201 Temperature: 1.350000 Total energy: -1958.012298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.012298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.386359 (E_RNA) where: Base-Base interactions energy: -1362.208 where: short stacking energy: -518.222 Base-Backbone interact. energy: -1.742 local terms energy: -610.436492 where: bonds (distance) C4'-P energy: -118.925 bonds (distance) P-C4' energy: -143.751 flat angles C4'-P-C4' energy: -147.213 flat angles P-C4'-P energy: -61.995 tors. eta vs tors. theta energy: -138.553 Dist. restrs. and SS energy: 16.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -3231.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3234.395830 (E_RNA) where: Base-Base interactions energy: -2232.190 where: short stacking energy: -900.202 Base-Backbone interact. energy: -2.378 local terms energy: -999.828395 where: bonds (distance) C4'-P energy: -189.130 bonds (distance) P-C4' energy: -178.488 flat angles C4'-P-C4' energy: -220.522 flat angles P-C4'-P energy: -135.510 tors. eta vs tors. theta energy: -276.179 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -3181.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.288001 (E_RNA) where: Base-Base interactions energy: -2149.978 where: short stacking energy: -895.152 Base-Backbone interact. energy: -4.665 local terms energy: -1031.644586 where: bonds (distance) C4'-P energy: -188.160 bonds (distance) P-C4' energy: -191.199 flat angles C4'-P-C4' energy: -210.518 flat angles P-C4'-P energy: -136.714 tors. eta vs tors. theta energy: -305.053 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -3014.330513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.330513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.951511 (E_RNA) where: Base-Base interactions energy: -2082.923 where: short stacking energy: -851.738 Base-Backbone interact. energy: -3.516 local terms energy: -931.512436 where: bonds (distance) C4'-P energy: -154.662 bonds (distance) P-C4' energy: -158.775 flat angles C4'-P-C4' energy: -207.288 flat angles P-C4'-P energy: -135.169 tors. eta vs tors. theta energy: -275.618 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2897.484440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.484440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.444911 (E_RNA) where: Base-Base interactions energy: -1991.015 where: short stacking energy: -872.987 Base-Backbone interact. energy: -1.641 local terms energy: -907.789609 where: bonds (distance) C4'-P energy: -163.607 bonds (distance) P-C4' energy: -165.548 flat angles C4'-P-C4' energy: -182.988 flat angles P-C4'-P energy: -134.506 tors. eta vs tors. theta energy: -261.142 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2748.714116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.714116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.475745 (E_RNA) where: Base-Base interactions energy: -1876.976 where: short stacking energy: -794.689 Base-Backbone interact. energy: -6.184 local terms energy: -869.315454 where: bonds (distance) C4'-P energy: -155.170 bonds (distance) P-C4' energy: -174.360 flat angles C4'-P-C4' energy: -186.093 flat angles P-C4'-P energy: -105.120 tors. eta vs tors. theta energy: -248.572 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2604.415488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.415488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.869098 (E_RNA) where: Base-Base interactions energy: -1775.589 where: short stacking energy: -710.778 Base-Backbone interact. energy: -4.888 local terms energy: -830.392015 where: bonds (distance) C4'-P energy: -162.293 bonds (distance) P-C4' energy: -170.117 flat angles C4'-P-C4' energy: -177.108 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -228.627 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2399.960235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.960235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.759083 (E_RNA) where: Base-Base interactions energy: -1643.254 where: short stacking energy: -697.257 Base-Backbone interact. energy: -2.078 local terms energy: -768.427233 where: bonds (distance) C4'-P energy: -133.897 bonds (distance) P-C4' energy: -155.754 flat angles C4'-P-C4' energy: -160.297 flat angles P-C4'-P energy: -103.142 tors. eta vs tors. theta energy: -215.338 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2221.821226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.821226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.997679 (E_RNA) where: Base-Base interactions energy: -1487.077 where: short stacking energy: -577.625 Base-Backbone interact. energy: -1.899 local terms energy: -741.021651 where: bonds (distance) C4'-P energy: -131.364 bonds (distance) P-C4' energy: -163.118 flat angles C4'-P-C4' energy: -164.734 flat angles P-C4'-P energy: -103.806 tors. eta vs tors. theta energy: -177.999 Dist. restrs. and SS energy: 8.176 (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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2067.297296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.297296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.730081 (E_RNA) where: Base-Base interactions energy: -1416.394 where: short stacking energy: -594.031 Base-Backbone interact. energy: 1.719 local terms energy: -672.054883 where: bonds (distance) C4'-P energy: -145.176 bonds (distance) P-C4' energy: -118.192 flat angles C4'-P-C4' energy: -163.208 flat angles P-C4'-P energy: -75.653 tors. eta vs tors. theta energy: -169.826 Dist. restrs. and SS energy: 19.433 (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: 202 Temperature: 1.350000 Total energy: -1957.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.825903 (E_RNA) where: Base-Base interactions energy: -1345.062 where: short stacking energy: -538.753 Base-Backbone interact. energy: 4.251 local terms energy: -643.014944 where: bonds (distance) C4'-P energy: -97.232 bonds (distance) P-C4' energy: -147.565 flat angles C4'-P-C4' energy: -158.885 flat angles P-C4'-P energy: -88.750 tors. eta vs tors. theta energy: -150.583 Dist. restrs. and SS energy: 26.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -3202.845760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.845760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.687820 (E_RNA) where: Base-Base interactions energy: -2172.516 where: short stacking energy: -883.496 Base-Backbone interact. energy: -3.550 local terms energy: -1030.621756 where: bonds (distance) C4'-P energy: -184.941 bonds (distance) P-C4' energy: -196.532 flat angles C4'-P-C4' energy: -216.714 flat angles P-C4'-P energy: -150.204 tors. eta vs tors. theta energy: -282.231 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -3119.311719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.311719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.590220 (E_RNA) where: Base-Base interactions energy: -2149.857 where: short stacking energy: -870.910 Base-Backbone interact. energy: 1.201 local terms energy: -974.934342 where: bonds (distance) C4'-P energy: -194.322 bonds (distance) P-C4' energy: -165.635 flat angles C4'-P-C4' energy: -209.907 flat angles P-C4'-P energy: -129.721 tors. eta vs tors. theta energy: -275.349 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -3023.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.066524 (E_RNA) where: Base-Base interactions energy: -2080.866 where: short stacking energy: -890.904 Base-Backbone interact. energy: -2.841 local terms energy: -943.359491 where: bonds (distance) C4'-P energy: -160.485 bonds (distance) P-C4' energy: -149.480 flat angles C4'-P-C4' energy: -212.695 flat angles P-C4'-P energy: -147.633 tors. eta vs tors. theta energy: -273.067 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2889.857031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.857031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.737479 (E_RNA) where: Base-Base interactions energy: -1975.652 where: short stacking energy: -823.628 Base-Backbone interact. energy: -3.464 local terms energy: -914.621951 where: bonds (distance) C4'-P energy: -181.502 bonds (distance) P-C4' energy: -157.199 flat angles C4'-P-C4' energy: -191.971 flat angles P-C4'-P energy: -123.237 tors. eta vs tors. theta energy: -260.713 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2744.597363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.597363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.095801 (E_RNA) where: Base-Base interactions energy: -1872.115 where: short stacking energy: -776.356 Base-Backbone interact. energy: 2.565 local terms energy: -882.546588 where: bonds (distance) C4'-P energy: -165.843 bonds (distance) P-C4' energy: -169.700 flat angles C4'-P-C4' energy: -190.230 flat angles P-C4'-P energy: -115.825 tors. eta vs tors. theta energy: -240.948 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2666.985902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.985902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.974563 (E_RNA) where: Base-Base interactions energy: -1825.655 where: short stacking energy: -741.323 Base-Backbone interact. energy: -2.793 local terms energy: -842.526242 where: bonds (distance) C4'-P energy: -140.547 bonds (distance) P-C4' energy: -170.197 flat angles C4'-P-C4' energy: -181.699 flat angles P-C4'-P energy: -121.805 tors. eta vs tors. theta energy: -228.278 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2391.405011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.405011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.016734 (E_RNA) where: Base-Base interactions energy: -1586.788 where: short stacking energy: -642.300 Base-Backbone interact. energy: -6.028 local terms energy: -807.200525 where: bonds (distance) C4'-P energy: -158.114 bonds (distance) P-C4' energy: -158.818 flat angles C4'-P-C4' energy: -160.899 flat angles P-C4'-P energy: -130.631 tors. eta vs tors. theta energy: -198.740 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2194.880744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.880744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.066595 (E_RNA) where: Base-Base interactions energy: -1473.434 where: short stacking energy: -613.752 Base-Backbone interact. energy: -2.660 local terms energy: -739.972651 where: bonds (distance) C4'-P energy: -158.226 bonds (distance) P-C4' energy: -145.510 flat angles C4'-P-C4' energy: -153.599 flat angles P-C4'-P energy: -103.114 tors. eta vs tors. theta energy: -179.524 Dist. restrs. and SS energy: 21.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2051.521237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.521237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.513247 (E_RNA) where: Base-Base interactions energy: -1371.925 where: short stacking energy: -541.112 Base-Backbone interact. energy: -0.939 local terms energy: -708.649197 where: bonds (distance) C4'-P energy: -148.987 bonds (distance) P-C4' energy: -148.743 flat angles C4'-P-C4' energy: -165.837 flat angles P-C4'-P energy: -99.240 tors. eta vs tors. theta energy: -145.842 Dist. restrs. and SS energy: 29.992 (S_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: 203 Temperature: 1.350000 Total energy: -1964.149361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.744324 (E_RNA) where: Base-Base interactions energy: -1366.549 where: short stacking energy: -552.603 Base-Backbone interact. energy: 2.414 local terms energy: -618.608784 where: bonds (distance) C4'-P energy: -101.241 bonds (distance) P-C4' energy: -130.045 flat angles C4'-P-C4' energy: -163.750 flat angles P-C4'-P energy: -90.826 tors. eta vs tors. theta energy: -132.747 Dist. restrs. and SS energy: 18.595 (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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -3243.431188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.431188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3249.226954 (E_RNA) where: Base-Base interactions energy: -2255.884 where: short stacking energy: -896.542 Base-Backbone interact. energy: -2.741 local terms energy: -990.601628 where: bonds (distance) C4'-P energy: -194.281 bonds (distance) P-C4' energy: -178.494 flat angles C4'-P-C4' energy: -206.870 flat angles P-C4'-P energy: -124.661 tors. eta vs tors. theta energy: -286.296 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -3132.821634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.821634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.467771 (E_RNA) where: Base-Base interactions energy: -2168.233 where: short stacking energy: -897.538 Base-Backbone interact. energy: -3.016 local terms energy: -967.218693 where: bonds (distance) C4'-P energy: -174.637 bonds (distance) P-C4' energy: -173.138 flat angles C4'-P-C4' energy: -195.653 flat angles P-C4'-P energy: -139.006 tors. eta vs tors. theta energy: -284.785 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -3038.562508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.599229 (E_RNA) where: Base-Base interactions energy: -2092.234 where: short stacking energy: -836.404 Base-Backbone interact. energy: -3.845 local terms energy: -946.520113 where: bonds (distance) C4'-P energy: -181.807 bonds (distance) P-C4' energy: -151.528 flat angles C4'-P-C4' energy: -198.671 flat angles P-C4'-P energy: -141.344 tors. eta vs tors. theta energy: -273.170 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2808.403615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.403615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.111542 (E_RNA) where: Base-Base interactions energy: -1916.836 where: short stacking energy: -789.829 Base-Backbone interact. energy: 5.941 local terms energy: -902.217084 where: bonds (distance) C4'-P energy: -168.066 bonds (distance) P-C4' energy: -178.713 flat angles C4'-P-C4' energy: -186.021 flat angles P-C4'-P energy: -115.953 tors. eta vs tors. theta energy: -253.464 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2718.926833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.926833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.183529 (E_RNA) where: Base-Base interactions energy: -1851.735 where: short stacking energy: -751.114 Base-Backbone interact. energy: 0.397 local terms energy: -871.845223 where: bonds (distance) C4'-P energy: -155.204 bonds (distance) P-C4' energy: -170.094 flat angles C4'-P-C4' energy: -183.582 flat angles P-C4'-P energy: -133.204 tors. eta vs tors. theta energy: -229.762 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2641.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.553560 (E_RNA) where: Base-Base interactions energy: -1768.979 where: short stacking energy: -725.985 Base-Backbone interact. energy: -4.170 local terms energy: -873.404815 where: bonds (distance) C4'-P energy: -151.140 bonds (distance) P-C4' energy: -180.479 flat angles C4'-P-C4' energy: -183.876 flat angles P-C4'-P energy: -123.312 tors. eta vs tors. theta energy: -234.599 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2399.461458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.461458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.513866 (E_RNA) where: Base-Base interactions energy: -1623.397 where: short stacking energy: -693.870 Base-Backbone interact. energy: -3.287 local terms energy: -783.830475 where: bonds (distance) C4'-P energy: -167.942 bonds (distance) P-C4' energy: -152.850 flat angles C4'-P-C4' energy: -165.307 flat angles P-C4'-P energy: -108.473 tors. eta vs tors. theta energy: -189.259 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2235.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.306661 (E_RNA) where: Base-Base interactions energy: -1508.302 where: short stacking energy: -617.160 Base-Backbone interact. energy: -3.067 local terms energy: -743.937472 where: bonds (distance) C4'-P energy: -140.653 bonds (distance) P-C4' energy: -162.719 flat angles C4'-P-C4' energy: -166.659 flat angles P-C4'-P energy: -90.526 tors. eta vs tors. theta energy: -183.381 Dist. restrs. and SS energy: 19.945 (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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2118.625620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.625620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.550732 (E_RNA) where: Base-Base interactions energy: -1475.065 where: short stacking energy: -596.031 Base-Backbone interact. energy: 0.910 local terms energy: -653.395701 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -118.968 flat angles C4'-P-C4' energy: -143.086 flat angles P-C4'-P energy: -98.875 tors. eta vs tors. theta energy: -171.501 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1918.193551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.204926 (E_RNA) where: Base-Base interactions energy: -1314.444 where: short stacking energy: -536.701 Base-Backbone interact. energy: 3.984 local terms energy: -637.745343 where: bonds (distance) C4'-P energy: -128.972 bonds (distance) P-C4' energy: -138.425 flat angles C4'-P-C4' energy: -147.408 flat angles P-C4'-P energy: -87.476 tors. eta vs tors. theta energy: -135.464 Dist. restrs. and SS energy: 30.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -3245.458535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3245.458535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3249.048740 (E_RNA) where: Base-Base interactions energy: -2238.095 where: short stacking energy: -901.835 Base-Backbone interact. energy: 2.953 local terms energy: -1013.907113 where: bonds (distance) C4'-P energy: -178.891 bonds (distance) P-C4' energy: -188.637 flat angles C4'-P-C4' energy: -208.738 flat angles P-C4'-P energy: -151.294 tors. eta vs tors. theta energy: -286.347 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -3153.805812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.805812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.855652 (E_RNA) where: Base-Base interactions energy: -2167.489 where: short stacking energy: -917.134 Base-Backbone interact. energy: 6.128 local terms energy: -995.493938 where: bonds (distance) C4'-P energy: -160.652 bonds (distance) P-C4' energy: -185.847 flat angles C4'-P-C4' energy: -211.065 flat angles P-C4'-P energy: -138.372 tors. eta vs tors. theta energy: -299.557 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -3048.292830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.292830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.721528 (E_RNA) where: Base-Base interactions energy: -2121.174 where: short stacking energy: -894.585 Base-Backbone interact. energy: -1.847 local terms energy: -928.700538 where: bonds (distance) C4'-P energy: -146.029 bonds (distance) P-C4' energy: -179.235 flat angles C4'-P-C4' energy: -196.521 flat angles P-C4'-P energy: -139.162 tors. eta vs tors. theta energy: -267.754 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2773.439437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.439437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.165958 (E_RNA) where: Base-Base interactions energy: -1891.201 where: short stacking energy: -790.440 Base-Backbone interact. energy: 1.190 local terms energy: -887.155745 where: bonds (distance) C4'-P energy: -162.813 bonds (distance) P-C4' energy: -165.113 flat angles C4'-P-C4' energy: -174.256 flat angles P-C4'-P energy: -131.843 tors. eta vs tors. theta energy: -253.132 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2650.349061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.349061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.326353 (E_RNA) where: Base-Base interactions energy: -1822.529 where: short stacking energy: -759.412 Base-Backbone interact. energy: 1.810 local terms energy: -832.607121 where: bonds (distance) C4'-P energy: -144.400 bonds (distance) P-C4' energy: -154.831 flat angles C4'-P-C4' energy: -192.588 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -231.668 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2633.930650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.930650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.133258 (E_RNA) where: Base-Base interactions energy: -1768.529 where: short stacking energy: -750.037 Base-Backbone interact. energy: -2.828 local terms energy: -870.775505 where: bonds (distance) C4'-P energy: -152.056 bonds (distance) P-C4' energy: -176.725 flat angles C4'-P-C4' energy: -183.846 flat angles P-C4'-P energy: -114.743 tors. eta vs tors. theta energy: -243.406 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2382.452428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.452428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.300255 (E_RNA) where: Base-Base interactions energy: -1621.819 where: short stacking energy: -685.388 Base-Backbone interact. energy: -4.974 local terms energy: -771.507505 where: bonds (distance) C4'-P energy: -136.649 bonds (distance) P-C4' energy: -143.746 flat angles C4'-P-C4' energy: -182.794 flat angles P-C4'-P energy: -111.066 tors. eta vs tors. theta energy: -197.253 Dist. restrs. and SS energy: 15.848 (S_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: 205 Temperature: 1.250000 Total energy: -2245.365844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.365844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.063095 (E_RNA) where: Base-Base interactions energy: -1473.540 where: short stacking energy: -593.152 Base-Backbone interact. energy: -4.854 local terms energy: -780.669543 where: bonds (distance) C4'-P energy: -156.377 bonds (distance) P-C4' energy: -156.882 flat angles C4'-P-C4' energy: -167.862 flat angles P-C4'-P energy: -114.352 tors. eta vs tors. theta energy: -185.197 Dist. restrs. and SS energy: 13.697 (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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2132.338270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.338270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.362832 (E_RNA) where: Base-Base interactions energy: -1423.172 where: short stacking energy: -538.806 Base-Backbone interact. energy: -0.772 local terms energy: -721.418952 where: bonds (distance) C4'-P energy: -147.329 bonds (distance) P-C4' energy: -137.476 flat angles C4'-P-C4' energy: -159.773 flat angles P-C4'-P energy: -102.401 tors. eta vs tors. theta energy: -174.440 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1937.633735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.633735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.937712 (E_RNA) where: Base-Base interactions energy: -1266.678 where: short stacking energy: -529.094 Base-Backbone interact. energy: -2.921 local terms energy: -696.338413 where: bonds (distance) C4'-P energy: -156.051 bonds (distance) P-C4' energy: -160.873 flat angles C4'-P-C4' energy: -141.735 flat angles P-C4'-P energy: -93.325 tors. eta vs tors. theta energy: -144.355 Dist. restrs. and SS energy: 28.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -3194.706469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.735736 (E_RNA) where: Base-Base interactions energy: -2181.514 where: short stacking energy: -896.118 Base-Backbone interact. energy: -3.877 local terms energy: -1014.344449 where: bonds (distance) C4'-P energy: -180.661 bonds (distance) P-C4' energy: -188.776 flat angles C4'-P-C4' energy: -207.120 flat angles P-C4'-P energy: -145.799 tors. eta vs tors. theta energy: -291.989 Dist. restrs. and SS energy: 5.029 (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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -3155.762019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.762019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.231976 (E_RNA) where: Base-Base interactions energy: -2201.200 where: short stacking energy: -878.662 Base-Backbone interact. energy: -0.354 local terms energy: -956.677871 where: bonds (distance) C4'-P energy: -180.660 bonds (distance) P-C4' energy: -177.866 flat angles C4'-P-C4' energy: -187.648 flat angles P-C4'-P energy: -129.969 tors. eta vs tors. theta energy: -280.535 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -3013.556429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.556429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.736852 (E_RNA) where: Base-Base interactions energy: -2084.964 where: short stacking energy: -856.068 Base-Backbone interact. energy: -0.598 local terms energy: -933.175421 where: bonds (distance) C4'-P energy: -156.222 bonds (distance) P-C4' energy: -182.193 flat angles C4'-P-C4' energy: -208.652 flat angles P-C4'-P energy: -121.211 tors. eta vs tors. theta energy: -264.897 Dist. restrs. and SS energy: 5.180 (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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2827.958021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.958021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.898600 (E_RNA) where: Base-Base interactions energy: -1924.846 where: short stacking energy: -815.168 Base-Backbone interact. energy: -3.320 local terms energy: -904.733000 where: bonds (distance) C4'-P energy: -172.006 bonds (distance) P-C4' energy: -154.744 flat angles C4'-P-C4' energy: -193.308 flat angles P-C4'-P energy: -123.791 tors. eta vs tors. theta energy: -260.884 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2727.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.729646 (E_RNA) where: Base-Base interactions energy: -1893.107 where: short stacking energy: -767.888 Base-Backbone interact. energy: -2.187 local terms energy: -834.435453 where: bonds (distance) C4'-P energy: -154.432 bonds (distance) P-C4' energy: -156.762 flat angles C4'-P-C4' energy: -170.221 flat angles P-C4'-P energy: -117.672 tors. eta vs tors. theta energy: -235.349 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2646.426549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.426549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.892091 (E_RNA) where: Base-Base interactions energy: -1815.192 where: short stacking energy: -723.760 Base-Backbone interact. energy: -2.469 local terms energy: -832.231714 where: bonds (distance) C4'-P energy: -136.960 bonds (distance) P-C4' energy: -153.389 flat angles C4'-P-C4' energy: -191.924 flat angles P-C4'-P energy: -112.832 tors. eta vs tors. theta energy: -237.127 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2417.012815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.012815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.343703 (E_RNA) where: Base-Base interactions energy: -1649.129 where: short stacking energy: -670.123 Base-Backbone interact. energy: -4.571 local terms energy: -772.643552 where: bonds (distance) C4'-P energy: -164.205 bonds (distance) P-C4' energy: -143.443 flat angles C4'-P-C4' energy: -164.674 flat angles P-C4'-P energy: -101.215 tors. eta vs tors. theta energy: -199.106 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2221.664142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.664142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.370420 (E_RNA) where: Base-Base interactions energy: -1501.730 where: short stacking energy: -617.760 Base-Backbone interact. energy: -3.850 local terms energy: -735.789911 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -150.958 flat angles C4'-P-C4' energy: -173.357 flat angles P-C4'-P energy: -112.446 tors. eta vs tors. theta energy: -178.607 Dist. restrs. and SS energy: 19.706 (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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2078.869143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.869143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.528790 (E_RNA) where: Base-Base interactions energy: -1435.786 where: short stacking energy: -587.093 Base-Backbone interact. energy: 0.303 local terms energy: -675.045975 where: bonds (distance) C4'-P energy: -118.872 bonds (distance) P-C4' energy: -166.134 flat angles C4'-P-C4' energy: -149.587 flat angles P-C4'-P energy: -78.050 tors. eta vs tors. theta energy: -162.403 Dist. restrs. and SS energy: 31.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1929.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.347685 (E_RNA) where: Base-Base interactions energy: -1282.267 where: short stacking energy: -565.908 Base-Backbone interact. energy: 9.076 local terms energy: -688.156844 where: bonds (distance) C4'-P energy: -131.660 bonds (distance) P-C4' energy: -141.028 flat angles C4'-P-C4' energy: -166.551 flat angles P-C4'-P energy: -90.557 tors. eta vs tors. theta energy: -158.360 Dist. restrs. and SS energy: 31.673 (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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -3200.544724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.544724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.756888 (E_RNA) where: Base-Base interactions energy: -2221.930 where: short stacking energy: -918.283 Base-Backbone interact. energy: -8.837 local terms energy: -972.989792 where: bonds (distance) C4'-P energy: -170.153 bonds (distance) P-C4' energy: -170.899 flat angles C4'-P-C4' energy: -194.560 flat angles P-C4'-P energy: -139.566 tors. eta vs tors. theta energy: -297.813 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -3145.388181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.388181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.986724 (E_RNA) where: Base-Base interactions energy: -2187.772 where: short stacking energy: -884.781 Base-Backbone interact. energy: -3.521 local terms energy: -957.693884 where: bonds (distance) C4'-P energy: -186.546 bonds (distance) P-C4' energy: -169.312 flat angles C4'-P-C4' energy: -183.343 flat angles P-C4'-P energy: -143.352 tors. eta vs tors. theta energy: -275.140 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -3051.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.874203 (E_RNA) where: Base-Base interactions energy: -2111.187 where: short stacking energy: -868.482 Base-Backbone interact. energy: 1.396 local terms energy: -945.083585 where: bonds (distance) C4'-P energy: -175.724 bonds (distance) P-C4' energy: -187.560 flat angles C4'-P-C4' energy: -194.946 flat angles P-C4'-P energy: -123.498 tors. eta vs tors. theta energy: -263.356 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2852.498570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.498570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.314554 (E_RNA) where: Base-Base interactions energy: -1929.127 where: short stacking energy: -835.495 Base-Backbone interact. energy: -1.682 local terms energy: -926.505711 where: bonds (distance) C4'-P energy: -169.734 bonds (distance) P-C4' energy: -175.431 flat angles C4'-P-C4' energy: -189.757 flat angles P-C4'-P energy: -129.180 tors. eta vs tors. theta energy: -262.403 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2677.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.577909 (E_RNA) where: Base-Base interactions energy: -1859.090 where: short stacking energy: -778.391 Base-Backbone interact. energy: -2.551 local terms energy: -819.937143 where: bonds (distance) C4'-P energy: -146.764 bonds (distance) P-C4' energy: -126.687 flat angles C4'-P-C4' energy: -197.157 flat angles P-C4'-P energy: -118.920 tors. eta vs tors. theta energy: -230.410 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2614.981562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.981562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.933976 (E_RNA) where: Base-Base interactions energy: -1784.240 where: short stacking energy: -714.526 Base-Backbone interact. energy: -0.782 local terms energy: -832.911363 where: bonds (distance) C4'-P energy: -163.988 bonds (distance) P-C4' energy: -162.201 flat angles C4'-P-C4' energy: -178.736 flat angles P-C4'-P energy: -104.455 tors. eta vs tors. theta energy: -223.530 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2393.259706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.259706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.352305 (E_RNA) where: Base-Base interactions energy: -1641.417 where: short stacking energy: -707.463 Base-Backbone interact. energy: 0.683 local terms energy: -763.618357 where: bonds (distance) C4'-P energy: -136.423 bonds (distance) P-C4' energy: -139.667 flat angles C4'-P-C4' energy: -162.816 flat angles P-C4'-P energy: -112.568 tors. eta vs tors. theta energy: -212.143 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2241.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.892244 (E_RNA) where: Base-Base interactions energy: -1492.720 where: short stacking energy: -619.884 Base-Backbone interact. energy: -4.295 local terms energy: -765.877847 where: bonds (distance) C4'-P energy: -146.295 bonds (distance) P-C4' energy: -142.063 flat angles C4'-P-C4' energy: -189.004 flat angles P-C4'-P energy: -103.236 tors. eta vs tors. theta energy: -185.280 Dist. restrs. and SS energy: 21.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2156.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.851143 (E_RNA) where: Base-Base interactions energy: -1461.717 where: short stacking energy: -577.500 Base-Backbone interact. energy: -4.872 local terms energy: -708.262354 where: bonds (distance) C4'-P energy: -126.749 bonds (distance) P-C4' energy: -148.359 flat angles C4'-P-C4' energy: -166.664 flat angles P-C4'-P energy: -108.747 tors. eta vs tors. theta energy: -157.744 Dist. restrs. and SS energy: 18.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1909.649947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.649947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.143301 (E_RNA) where: Base-Base interactions energy: -1241.362 where: short stacking energy: -557.856 Base-Backbone interact. energy: -1.109 local terms energy: -710.671783 where: bonds (distance) C4'-P energy: -158.752 bonds (distance) P-C4' energy: -180.855 flat angles C4'-P-C4' energy: -151.494 flat angles P-C4'-P energy: -76.709 tors. eta vs tors. theta energy: -142.861 Dist. restrs. and SS energy: 43.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -3244.995201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.995201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.958863 (E_RNA) where: Base-Base interactions energy: -2243.136 where: short stacking energy: -908.455 Base-Backbone interact. energy: -2.544 local terms energy: -1001.278241 where: bonds (distance) C4'-P energy: -179.873 bonds (distance) P-C4' energy: -186.813 flat angles C4'-P-C4' energy: -209.495 flat angles P-C4'-P energy: -146.390 tors. eta vs tors. theta energy: -278.708 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -3189.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.498903 (E_RNA) where: Base-Base interactions energy: -2209.684 where: short stacking energy: -891.871 Base-Backbone interact. energy: -1.359 local terms energy: -982.455636 where: bonds (distance) C4'-P energy: -177.327 bonds (distance) P-C4' energy: -173.159 flat angles C4'-P-C4' energy: -202.763 flat angles P-C4'-P energy: -147.051 tors. eta vs tors. theta energy: -282.155 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -3017.414043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.414043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.104905 (E_RNA) where: Base-Base interactions energy: -2073.100 where: short stacking energy: -846.843 Base-Backbone interact. energy: 0.634 local terms energy: -950.639034 where: bonds (distance) C4'-P energy: -170.006 bonds (distance) P-C4' energy: -178.549 flat angles C4'-P-C4' energy: -205.768 flat angles P-C4'-P energy: -140.139 tors. eta vs tors. theta energy: -256.177 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2851.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.016923 (E_RNA) where: Base-Base interactions energy: -1952.369 where: short stacking energy: -843.023 Base-Backbone interact. energy: -3.567 local terms energy: -901.080553 where: bonds (distance) C4'-P energy: -150.559 bonds (distance) P-C4' energy: -158.442 flat angles C4'-P-C4' energy: -185.515 flat angles P-C4'-P energy: -140.852 tors. eta vs tors. theta energy: -265.712 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2689.232837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.232837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.783587 (E_RNA) where: Base-Base interactions energy: -1825.657 where: short stacking energy: -758.140 Base-Backbone interact. energy: 1.479 local terms energy: -870.605563 where: bonds (distance) C4'-P energy: -156.126 bonds (distance) P-C4' energy: -166.976 flat angles C4'-P-C4' energy: -194.736 flat angles P-C4'-P energy: -123.574 tors. eta vs tors. theta energy: -229.194 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2588.946031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.946031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.826013 (E_RNA) where: Base-Base interactions energy: -1773.122 where: short stacking energy: -712.834 Base-Backbone interact. energy: 0.242 local terms energy: -820.945209 where: bonds (distance) C4'-P energy: -163.965 bonds (distance) P-C4' energy: -167.698 flat angles C4'-P-C4' energy: -172.485 flat angles P-C4'-P energy: -103.296 tors. eta vs tors. theta energy: -213.501 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2404.972230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.972230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.286028 (E_RNA) where: Base-Base interactions energy: -1632.914 where: short stacking energy: -653.263 Base-Backbone interact. energy: -2.441 local terms energy: -778.930905 where: bonds (distance) C4'-P energy: -164.839 bonds (distance) P-C4' energy: -156.926 flat angles C4'-P-C4' energy: -156.599 flat angles P-C4'-P energy: -103.342 tors. eta vs tors. theta energy: -197.225 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2277.157308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.157308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.555854 (E_RNA) where: Base-Base interactions energy: -1533.069 where: short stacking energy: -611.134 Base-Backbone interact. energy: 2.726 local terms energy: -764.212188 where: bonds (distance) C4'-P energy: -153.405 bonds (distance) P-C4' energy: -137.805 flat angles C4'-P-C4' energy: -174.982 flat angles P-C4'-P energy: -106.960 tors. eta vs tors. theta energy: -191.060 Dist. restrs. and SS energy: 17.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2079.460806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.460806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.675155 (E_RNA) where: Base-Base interactions energy: -1392.287 where: short stacking energy: -581.111 Base-Backbone interact. energy: 0.357 local terms energy: -710.745531 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -164.227 flat angles C4'-P-C4' energy: -172.875 flat angles P-C4'-P energy: -90.906 tors. eta vs tors. theta energy: -156.126 Dist. restrs. and SS energy: 23.214 (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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1940.172676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.172676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.555404 (E_RNA) where: Base-Base interactions energy: -1343.128 where: short stacking energy: -539.958 Base-Backbone interact. energy: 2.563 local terms energy: -618.989674 where: bonds (distance) C4'-P energy: -125.601 bonds (distance) P-C4' energy: -132.946 flat angles C4'-P-C4' energy: -152.877 flat angles P-C4'-P energy: -78.378 tors. eta vs tors. theta energy: -129.188 Dist. restrs. and SS energy: 19.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -3241.191185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.191185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.975307 (E_RNA) where: Base-Base interactions energy: -2236.437 where: short stacking energy: -930.778 Base-Backbone interact. energy: 0.328 local terms energy: -1008.866405 where: bonds (distance) C4'-P energy: -188.493 bonds (distance) P-C4' energy: -184.527 flat angles C4'-P-C4' energy: -203.251 flat angles P-C4'-P energy: -145.282 tors. eta vs tors. theta energy: -287.313 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -3187.498795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3187.498795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.738567 (E_RNA) where: Base-Base interactions energy: -2214.392 where: short stacking energy: -918.356 Base-Backbone interact. energy: -4.637 local terms energy: -971.710213 where: bonds (distance) C4'-P energy: -164.695 bonds (distance) P-C4' energy: -162.541 flat angles C4'-P-C4' energy: -209.291 flat angles P-C4'-P energy: -153.992 tors. eta vs tors. theta energy: -281.191 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -3025.209581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.209581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.696864 (E_RNA) where: Base-Base interactions energy: -2076.791 where: short stacking energy: -849.035 Base-Backbone interact. energy: -1.745 local terms energy: -951.161154 where: bonds (distance) C4'-P energy: -169.730 bonds (distance) P-C4' energy: -181.686 flat angles C4'-P-C4' energy: -205.207 flat angles P-C4'-P energy: -126.687 tors. eta vs tors. theta energy: -267.852 Dist. restrs. and SS energy: 4.487 (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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2918.738066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.738066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.101961 (E_RNA) where: Base-Base interactions energy: -1985.819 where: short stacking energy: -834.586 Base-Backbone interact. energy: 2.656 local terms energy: -940.939511 where: bonds (distance) C4'-P energy: -151.401 bonds (distance) P-C4' energy: -169.497 flat angles C4'-P-C4' energy: -201.452 flat angles P-C4'-P energy: -140.358 tors. eta vs tors. theta energy: -278.232 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2748.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.541184 (E_RNA) where: Base-Base interactions energy: -1850.650 where: short stacking energy: -772.489 Base-Backbone interact. energy: -5.121 local terms energy: -896.769273 where: bonds (distance) C4'-P energy: -161.205 bonds (distance) P-C4' energy: -177.559 flat angles C4'-P-C4' energy: -183.840 flat angles P-C4'-P energy: -138.111 tors. eta vs tors. theta energy: -236.054 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2602.523866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.523866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.570377 (E_RNA) where: Base-Base interactions energy: -1787.564 where: short stacking energy: -721.129 Base-Backbone interact. energy: -1.921 local terms energy: -820.085154 where: bonds (distance) C4'-P energy: -146.904 bonds (distance) P-C4' energy: -158.495 flat angles C4'-P-C4' energy: -182.654 flat angles P-C4'-P energy: -109.586 tors. eta vs tors. theta energy: -222.446 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2477.037301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.037301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.615113 (E_RNA) where: Base-Base interactions energy: -1690.046 where: short stacking energy: -701.939 Base-Backbone interact. energy: 1.451 local terms energy: -793.019540 where: bonds (distance) C4'-P energy: -140.815 bonds (distance) P-C4' energy: -163.676 flat angles C4'-P-C4' energy: -161.240 flat angles P-C4'-P energy: -121.545 tors. eta vs tors. theta energy: -205.743 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2280.413707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.413707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.895772 (E_RNA) where: Base-Base interactions energy: -1543.625 where: short stacking energy: -627.608 Base-Backbone interact. energy: -3.943 local terms energy: -747.327129 where: bonds (distance) C4'-P energy: -144.106 bonds (distance) P-C4' energy: -139.620 flat angles C4'-P-C4' energy: -164.735 flat angles P-C4'-P energy: -109.289 tors. eta vs tors. theta energy: -189.578 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2024.229406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.229406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.956014 (E_RNA) where: Base-Base interactions energy: -1407.744 where: short stacking energy: -590.036 Base-Backbone interact. energy: 0.849 local terms energy: -639.061129 where: bonds (distance) C4'-P energy: -129.316 bonds (distance) P-C4' energy: -117.752 flat angles C4'-P-C4' energy: -151.023 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -153.512 Dist. restrs. and SS energy: 21.727 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1918.531751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.531751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.769244 (E_RNA) where: Base-Base interactions energy: -1280.392 where: short stacking energy: -503.736 Base-Backbone interact. energy: -0.541 local terms energy: -662.837024 where: bonds (distance) C4'-P energy: -137.032 bonds (distance) P-C4' energy: -169.918 flat angles C4'-P-C4' energy: -144.161 flat angles P-C4'-P energy: -73.606 tors. eta vs tors. theta energy: -138.120 Dist. restrs. and SS energy: 25.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -3247.157226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.157226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3249.465357 (E_RNA) where: Base-Base interactions energy: -2266.105 where: short stacking energy: -906.776 Base-Backbone interact. energy: -1.349 local terms energy: -982.011559 where: bonds (distance) C4'-P energy: -173.720 bonds (distance) P-C4' energy: -177.350 flat angles C4'-P-C4' energy: -212.739 flat angles P-C4'-P energy: -133.317 tors. eta vs tors. theta energy: -284.886 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -3156.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.643024 (E_RNA) where: Base-Base interactions energy: -2177.789 where: short stacking energy: -901.457 Base-Backbone interact. energy: -4.012 local terms energy: -981.841136 where: bonds (distance) C4'-P energy: -178.214 bonds (distance) P-C4' energy: -174.938 flat angles C4'-P-C4' energy: -206.748 flat angles P-C4'-P energy: -139.276 tors. eta vs tors. theta energy: -282.665 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -3021.209134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.209134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.653414 (E_RNA) where: Base-Base interactions energy: -2073.852 where: short stacking energy: -870.704 Base-Backbone interact. energy: -5.412 local terms energy: -948.389354 where: bonds (distance) C4'-P energy: -162.145 bonds (distance) P-C4' energy: -180.173 flat angles C4'-P-C4' energy: -202.593 flat angles P-C4'-P energy: -137.511 tors. eta vs tors. theta energy: -265.967 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2882.702841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.702841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.355424 (E_RNA) where: Base-Base interactions energy: -1985.861 where: short stacking energy: -840.032 Base-Backbone interact. energy: -2.927 local terms energy: -897.567269 where: bonds (distance) C4'-P energy: -168.971 bonds (distance) P-C4' energy: -154.498 flat angles C4'-P-C4' energy: -180.237 flat angles P-C4'-P energy: -128.205 tors. eta vs tors. theta energy: -265.656 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2736.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.908127 (E_RNA) where: Base-Base interactions energy: -1855.534 where: short stacking energy: -730.445 Base-Backbone interact. energy: -0.953 local terms energy: -885.421298 where: bonds (distance) C4'-P energy: -155.709 bonds (distance) P-C4' energy: -187.851 flat angles C4'-P-C4' energy: -195.629 flat angles P-C4'-P energy: -119.363 tors. eta vs tors. theta energy: -226.869 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2550.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.711816 (E_RNA) where: Base-Base interactions energy: -1743.305 where: short stacking energy: -741.083 Base-Backbone interact. energy: -0.473 local terms energy: -815.933130 where: bonds (distance) C4'-P energy: -141.073 bonds (distance) P-C4' energy: -148.928 flat angles C4'-P-C4' energy: -178.215 flat angles P-C4'-P energy: -126.732 tors. eta vs tors. theta energy: -220.985 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2475.787670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.787670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.714540 (E_RNA) where: Base-Base interactions energy: -1700.585 where: short stacking energy: -698.055 Base-Backbone interact. energy: -1.645 local terms energy: -777.484836 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -175.115 flat angles C4'-P-C4' energy: -173.192 flat angles P-C4'-P energy: -108.155 tors. eta vs tors. theta energy: -200.331 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2177.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.635152 (E_RNA) where: Base-Base interactions energy: -1473.987 where: short stacking energy: -599.100 Base-Backbone interact. energy: 2.090 local terms energy: -719.738224 where: bonds (distance) C4'-P energy: -144.260 bonds (distance) P-C4' energy: -120.895 flat angles C4'-P-C4' energy: -180.456 flat angles P-C4'-P energy: -105.617 tors. eta vs tors. theta energy: -168.510 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2113.106825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.106825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.100414 (E_RNA) where: Base-Base interactions energy: -1415.962 where: short stacking energy: -584.537 Base-Backbone interact. energy: -0.604 local terms energy: -717.534413 where: bonds (distance) C4'-P energy: -156.378 bonds (distance) P-C4' energy: -149.096 flat angles C4'-P-C4' energy: -165.748 flat angles P-C4'-P energy: -92.511 tors. eta vs tors. theta energy: -153.801 Dist. restrs. and SS energy: 20.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1991.462708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.462708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.854432 (E_RNA) where: Base-Base interactions energy: -1344.144 where: short stacking energy: -569.592 Base-Backbone interact. energy: -1.885 local terms energy: -673.824673 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -137.308 flat angles C4'-P-C4' energy: -137.074 flat angles P-C4'-P energy: -99.297 tors. eta vs tors. theta energy: -176.778 Dist. restrs. and SS energy: 28.392 (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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -3251.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.808890 (E_RNA) where: Base-Base interactions energy: -2255.935 where: short stacking energy: -932.247 Base-Backbone interact. energy: -2.985 local terms energy: -997.889657 where: bonds (distance) C4'-P energy: -191.043 bonds (distance) P-C4' energy: -187.355 flat angles C4'-P-C4' energy: -214.734 flat angles P-C4'-P energy: -119.216 tors. eta vs tors. theta energy: -285.541 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -3156.375349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.624323 (E_RNA) where: Base-Base interactions energy: -2170.635 where: short stacking energy: -877.843 Base-Backbone interact. energy: -6.318 local terms energy: -986.671254 where: bonds (distance) C4'-P energy: -177.325 bonds (distance) P-C4' energy: -190.425 flat angles C4'-P-C4' energy: -211.245 flat angles P-C4'-P energy: -139.856 tors. eta vs tors. theta energy: -267.820 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -3030.962254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.962254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.817160 (E_RNA) where: Base-Base interactions energy: -2075.854 where: short stacking energy: -834.724 Base-Backbone interact. energy: -3.145 local terms energy: -954.818482 where: bonds (distance) C4'-P energy: -169.919 bonds (distance) P-C4' energy: -179.911 flat angles C4'-P-C4' energy: -205.441 flat angles P-C4'-P energy: -133.009 tors. eta vs tors. theta energy: -266.538 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2843.133171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.133171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.738055 (E_RNA) where: Base-Base interactions energy: -1953.638 where: short stacking energy: -829.366 Base-Backbone interact. energy: -2.134 local terms energy: -889.965879 where: bonds (distance) C4'-P energy: -154.894 bonds (distance) P-C4' energy: -167.520 flat angles C4'-P-C4' energy: -185.257 flat angles P-C4'-P energy: -121.471 tors. eta vs tors. theta energy: -260.824 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2759.515306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.515306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.508012 (E_RNA) where: Base-Base interactions energy: -1912.693 where: short stacking energy: -786.018 Base-Backbone interact. energy: -3.979 local terms energy: -847.836138 where: bonds (distance) C4'-P energy: -128.072 bonds (distance) P-C4' energy: -157.541 flat angles C4'-P-C4' energy: -201.072 flat angles P-C4'-P energy: -124.491 tors. eta vs tors. theta energy: -236.660 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2584.785684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.785684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.845482 (E_RNA) where: Base-Base interactions energy: -1770.705 where: short stacking energy: -716.668 Base-Backbone interact. energy: -0.986 local terms energy: -821.154115 where: bonds (distance) C4'-P energy: -141.330 bonds (distance) P-C4' energy: -164.485 flat angles C4'-P-C4' energy: -186.777 flat angles P-C4'-P energy: -97.237 tors. eta vs tors. theta energy: -231.326 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2474.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.425846 (E_RNA) where: Base-Base interactions energy: -1643.162 where: short stacking energy: -666.058 Base-Backbone interact. energy: -0.449 local terms energy: -836.815523 where: bonds (distance) C4'-P energy: -161.134 bonds (distance) P-C4' energy: -181.900 flat angles C4'-P-C4' energy: -178.639 flat angles P-C4'-P energy: -109.766 tors. eta vs tors. theta energy: -205.377 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2213.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.559138 (E_RNA) where: Base-Base interactions energy: -1499.166 where: short stacking energy: -601.102 Base-Backbone interact. energy: -4.038 local terms energy: -720.355198 where: bonds (distance) C4'-P energy: -119.353 bonds (distance) P-C4' energy: -145.252 flat angles C4'-P-C4' energy: -178.006 flat angles P-C4'-P energy: -108.263 tors. eta vs tors. theta energy: -169.481 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2152.947196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.947196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.704488 (E_RNA) where: Base-Base interactions energy: -1471.223 where: short stacking energy: -587.644 Base-Backbone interact. energy: 0.162 local terms energy: -695.642574 where: bonds (distance) C4'-P energy: -128.691 bonds (distance) P-C4' energy: -156.647 flat angles C4'-P-C4' energy: -149.346 flat angles P-C4'-P energy: -101.327 tors. eta vs tors. theta energy: -159.632 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -2002.636617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.636617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.719352 (E_RNA) where: Base-Base interactions energy: -1355.765 where: short stacking energy: -581.486 Base-Backbone interact. energy: 0.100 local terms energy: -679.054279 where: bonds (distance) C4'-P energy: -147.354 bonds (distance) P-C4' energy: -136.093 flat angles C4'-P-C4' energy: -165.343 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -149.969 Dist. restrs. and SS energy: 32.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3228.631699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.631699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.335725 (E_RNA) where: Base-Base interactions energy: -2267.693 where: short stacking energy: -895.276 Base-Backbone interact. energy: 0.402 local terms energy: -968.045396 where: bonds (distance) C4'-P energy: -180.190 bonds (distance) P-C4' energy: -191.292 flat angles C4'-P-C4' energy: -198.751 flat angles P-C4'-P energy: -123.583 tors. eta vs tors. theta energy: -274.229 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -3143.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.131065 (E_RNA) where: Base-Base interactions energy: -2144.604 where: short stacking energy: -881.826 Base-Backbone interact. energy: -5.116 local terms energy: -997.410401 where: bonds (distance) C4'-P energy: -186.065 bonds (distance) P-C4' energy: -177.757 flat angles C4'-P-C4' energy: -214.694 flat angles P-C4'-P energy: -139.949 tors. eta vs tors. theta energy: -278.946 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -3023.700694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.346676 (E_RNA) where: Base-Base interactions energy: -2069.710 where: short stacking energy: -833.977 Base-Backbone interact. energy: -6.408 local terms energy: -953.228392 where: bonds (distance) C4'-P energy: -174.432 bonds (distance) P-C4' energy: -171.357 flat angles C4'-P-C4' energy: -201.234 flat angles P-C4'-P energy: -130.824 tors. eta vs tors. theta energy: -275.381 Dist. restrs. and SS energy: 5.646 (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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2874.790129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.790129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.188060 (E_RNA) where: Base-Base interactions energy: -1957.036 where: short stacking energy: -833.684 Base-Backbone interact. energy: -2.912 local terms energy: -918.240325 where: bonds (distance) C4'-P energy: -165.011 bonds (distance) P-C4' energy: -167.114 flat angles C4'-P-C4' energy: -194.402 flat angles P-C4'-P energy: -127.394 tors. eta vs tors. theta energy: -264.319 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2763.551727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.850059 (E_RNA) where: Base-Base interactions energy: -1914.781 where: short stacking energy: -792.273 Base-Backbone interact. energy: -2.162 local terms energy: -850.906940 where: bonds (distance) C4'-P energy: -143.383 bonds (distance) P-C4' energy: -135.195 flat angles C4'-P-C4' energy: -193.525 flat angles P-C4'-P energy: -134.341 tors. eta vs tors. theta energy: -244.463 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2567.832574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.832574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.075621 (E_RNA) where: Base-Base interactions energy: -1746.115 where: short stacking energy: -731.124 Base-Backbone interact. energy: 0.091 local terms energy: -826.052387 where: bonds (distance) C4'-P energy: -164.372 bonds (distance) P-C4' energy: -151.709 flat angles C4'-P-C4' energy: -173.763 flat angles P-C4'-P energy: -127.031 tors. eta vs tors. theta energy: -209.178 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2448.551574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.551574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.230767 (E_RNA) where: Base-Base interactions energy: -1661.241 where: short stacking energy: -678.290 Base-Backbone interact. energy: -1.271 local terms energy: -790.719212 where: bonds (distance) C4'-P energy: -148.342 bonds (distance) P-C4' energy: -166.573 flat angles C4'-P-C4' energy: -168.152 flat angles P-C4'-P energy: -95.748 tors. eta vs tors. theta energy: -211.905 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2254.175081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.175081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.690708 (E_RNA) where: Base-Base interactions energy: -1501.503 where: short stacking energy: -620.968 Base-Backbone interact. energy: -3.524 local terms energy: -760.663422 where: bonds (distance) C4'-P energy: -142.906 bonds (distance) P-C4' energy: -165.202 flat angles C4'-P-C4' energy: -167.987 flat angles P-C4'-P energy: -96.734 tors. eta vs tors. theta energy: -187.834 Dist. restrs. and SS energy: 11.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2125.892619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.892619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.201769 (E_RNA) where: Base-Base interactions energy: -1465.855 where: short stacking energy: -603.954 Base-Backbone interact. energy: -0.630 local terms energy: -681.717447 where: bonds (distance) C4'-P energy: -119.371 bonds (distance) P-C4' energy: -168.298 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -86.213 tors. eta vs tors. theta energy: -169.431 Dist. restrs. and SS energy: 22.309 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1998.766838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.766838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.336795 (E_RNA) where: Base-Base interactions energy: -1344.555 where: short stacking energy: -552.140 Base-Backbone interact. energy: 0.508 local terms energy: -682.289889 where: bonds (distance) C4'-P energy: -143.649 bonds (distance) P-C4' energy: -150.622 flat angles C4'-P-C4' energy: -138.852 flat angles P-C4'-P energy: -103.025 tors. eta vs tors. theta energy: -146.141 Dist. restrs. and SS energy: 27.570 (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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3224.573343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.573343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3230.197788 (E_RNA) where: Base-Base interactions energy: -2245.498 where: short stacking energy: -902.748 Base-Backbone interact. energy: -1.136 local terms energy: -983.564238 where: bonds (distance) C4'-P energy: -181.730 bonds (distance) P-C4' energy: -185.643 flat angles C4'-P-C4' energy: -198.288 flat angles P-C4'-P energy: -136.681 tors. eta vs tors. theta energy: -281.223 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -3138.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.806041 (E_RNA) where: Base-Base interactions energy: -2158.462 where: short stacking energy: -891.763 Base-Backbone interact. energy: 1.049 local terms energy: -988.392132 where: bonds (distance) C4'-P energy: -174.334 bonds (distance) P-C4' energy: -177.209 flat angles C4'-P-C4' energy: -198.675 flat angles P-C4'-P energy: -155.429 tors. eta vs tors. theta energy: -282.745 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -3030.440041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.440041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.717490 (E_RNA) where: Base-Base interactions energy: -2078.205 where: short stacking energy: -846.962 Base-Backbone interact. energy: -3.750 local terms energy: -950.761791 where: bonds (distance) C4'-P energy: -188.885 bonds (distance) P-C4' energy: -169.585 flat angles C4'-P-C4' energy: -191.250 flat angles P-C4'-P energy: -131.457 tors. eta vs tors. theta energy: -269.585 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2835.611588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.611588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.542135 (E_RNA) where: Base-Base interactions energy: -1944.385 where: short stacking energy: -839.231 Base-Backbone interact. energy: -2.743 local terms energy: -892.414247 where: bonds (distance) C4'-P energy: -178.863 bonds (distance) P-C4' energy: -156.250 flat angles C4'-P-C4' energy: -183.711 flat angles P-C4'-P energy: -116.713 tors. eta vs tors. theta energy: -256.877 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2735.037670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.037670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.644444 (E_RNA) where: Base-Base interactions energy: -1893.870 where: short stacking energy: -774.305 Base-Backbone interact. energy: -4.055 local terms energy: -841.720255 where: bonds (distance) C4'-P energy: -159.613 bonds (distance) P-C4' energy: -160.930 flat angles C4'-P-C4' energy: -176.862 flat angles P-C4'-P energy: -100.567 tors. eta vs tors. theta energy: -243.748 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2703.859164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.859164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.447916 (E_RNA) where: Base-Base interactions energy: -1847.683 where: short stacking energy: -778.846 Base-Backbone interact. energy: -3.536 local terms energy: -856.229099 where: bonds (distance) C4'-P energy: -146.822 bonds (distance) P-C4' energy: -160.663 flat angles C4'-P-C4' energy: -191.529 flat angles P-C4'-P energy: -113.555 tors. eta vs tors. theta energy: -243.660 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2438.223495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.223495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.440870 (E_RNA) where: Base-Base interactions energy: -1672.156 where: short stacking energy: -679.817 Base-Backbone interact. energy: -3.102 local terms energy: -772.183127 where: bonds (distance) C4'-P energy: -138.877 bonds (distance) P-C4' energy: -157.066 flat angles C4'-P-C4' energy: -176.143 flat angles P-C4'-P energy: -99.148 tors. eta vs tors. theta energy: -200.949 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2315.034387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.034387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.587812 (E_RNA) where: Base-Base interactions energy: -1572.444 where: short stacking energy: -629.938 Base-Backbone interact. energy: -2.998 local terms energy: -761.146327 where: bonds (distance) C4'-P energy: -148.927 bonds (distance) P-C4' energy: -168.985 flat angles C4'-P-C4' energy: -167.324 flat angles P-C4'-P energy: -102.892 tors. eta vs tors. theta energy: -173.019 Dist. restrs. and SS energy: 21.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2223.318886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.318886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.404423 (E_RNA) where: Base-Base interactions energy: -1520.183 where: short stacking energy: -597.355 Base-Backbone interact. energy: -1.856 local terms energy: -709.365566 where: bonds (distance) C4'-P energy: -136.183 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -153.238 flat angles P-C4'-P energy: -104.312 tors. eta vs tors. theta energy: -184.884 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -2013.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.326833 (E_RNA) where: Base-Base interactions energy: -1389.873 where: short stacking energy: -555.276 Base-Backbone interact. energy: -2.912 local terms energy: -642.540964 where: bonds (distance) C4'-P energy: -125.956 bonds (distance) P-C4' energy: -127.656 flat angles C4'-P-C4' energy: -156.758 flat angles P-C4'-P energy: -88.300 tors. eta vs tors. theta energy: -143.870 Dist. restrs. and SS energy: 21.963 (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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3233.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.203567 (E_RNA) where: Base-Base interactions energy: -2238.088 where: short stacking energy: -886.318 Base-Backbone interact. energy: 3.654 local terms energy: -1003.769712 where: bonds (distance) C4'-P energy: -181.435 bonds (distance) P-C4' energy: -194.593 flat angles C4'-P-C4' energy: -206.164 flat angles P-C4'-P energy: -141.706 tors. eta vs tors. theta energy: -279.872 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -3126.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.790694 (E_RNA) where: Base-Base interactions energy: -2145.122 where: short stacking energy: -885.218 Base-Backbone interact. energy: -3.379 local terms energy: -984.288739 where: bonds (distance) C4'-P energy: -168.063 bonds (distance) P-C4' energy: -183.662 flat angles C4'-P-C4' energy: -214.702 flat angles P-C4'-P energy: -136.300 tors. eta vs tors. theta energy: -281.562 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -3061.581382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.581382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.513852 (E_RNA) where: Base-Base interactions energy: -2092.370 where: short stacking energy: -890.188 Base-Backbone interact. energy: -5.689 local terms energy: -967.455325 where: bonds (distance) C4'-P energy: -193.921 bonds (distance) P-C4' energy: -154.032 flat angles C4'-P-C4' energy: -201.179 flat angles P-C4'-P energy: -142.989 tors. eta vs tors. theta energy: -275.334 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2898.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.508428 (E_RNA) where: Base-Base interactions energy: -1995.928 where: short stacking energy: -829.181 Base-Backbone interact. energy: -2.937 local terms energy: -902.643302 where: bonds (distance) C4'-P energy: -150.951 bonds (distance) P-C4' energy: -149.321 flat angles C4'-P-C4' energy: -202.417 flat angles P-C4'-P energy: -137.623 tors. eta vs tors. theta energy: -262.331 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2693.462376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.462376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.212607 (E_RNA) where: Base-Base interactions energy: -1834.834 where: short stacking energy: -759.644 Base-Backbone interact. energy: -1.670 local terms energy: -859.708310 where: bonds (distance) C4'-P energy: -167.218 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -179.492 flat angles P-C4'-P energy: -131.224 tors. eta vs tors. theta energy: -238.293 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2667.784802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.099474 (E_RNA) where: Base-Base interactions energy: -1858.170 where: short stacking energy: -767.478 Base-Backbone interact. energy: -1.596 local terms energy: -815.333892 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -137.848 flat angles C4'-P-C4' energy: -183.424 flat angles P-C4'-P energy: -123.581 tors. eta vs tors. theta energy: -232.684 Dist. restrs. and SS energy: 7.315 (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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2504.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.947658 (E_RNA) where: Base-Base interactions energy: -1725.745 where: short stacking energy: -710.032 Base-Backbone interact. energy: -1.640 local terms energy: -782.562702 where: bonds (distance) C4'-P energy: -165.227 bonds (distance) P-C4' energy: -141.042 flat angles C4'-P-C4' energy: -172.931 flat angles P-C4'-P energy: -95.211 tors. eta vs tors. theta energy: -208.151 Dist. restrs. and SS energy: 5.655 (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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2205.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.025003 (E_RNA) where: Base-Base interactions energy: -1491.976 where: short stacking energy: -573.731 Base-Backbone interact. energy: -1.014 local terms energy: -729.034722 where: bonds (distance) C4'-P energy: -157.318 bonds (distance) P-C4' energy: -145.761 flat angles C4'-P-C4' energy: -155.907 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -173.078 Dist. restrs. and SS energy: 16.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2185.580005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.580005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.744634 (E_RNA) where: Base-Base interactions energy: -1483.733 where: short stacking energy: -607.407 Base-Backbone interact. energy: -1.174 local terms energy: -713.837693 where: bonds (distance) C4'-P energy: -163.685 bonds (distance) P-C4' energy: -137.362 flat angles C4'-P-C4' energy: -153.447 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -167.611 Dist. restrs. and SS energy: 13.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2015.293623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.293623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.785007 (E_RNA) where: Base-Base interactions energy: -1343.610 where: short stacking energy: -517.616 Base-Backbone interact. energy: -0.355 local terms energy: -702.819293 where: bonds (distance) C4'-P energy: -156.771 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -142.726 flat angles P-C4'-P energy: -106.258 tors. eta vs tors. theta energy: -148.805 Dist. restrs. and SS energy: 31.491 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -3228.719612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3233.043317 (E_RNA) where: Base-Base interactions energy: -2238.006 where: short stacking energy: -887.810 Base-Backbone interact. energy: -1.491 local terms energy: -993.546037 where: bonds (distance) C4'-P energy: -191.971 bonds (distance) P-C4' energy: -184.392 flat angles C4'-P-C4' energy: -200.701 flat angles P-C4'-P energy: -139.464 tors. eta vs tors. theta energy: -277.017 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -3107.543289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.543289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.644661 (E_RNA) where: Base-Base interactions energy: -2130.813 where: short stacking energy: -878.744 Base-Backbone interact. energy: -3.595 local terms energy: -977.236862 where: bonds (distance) C4'-P energy: -174.159 bonds (distance) P-C4' energy: -181.815 flat angles C4'-P-C4' energy: -205.496 flat angles P-C4'-P energy: -135.285 tors. eta vs tors. theta energy: -280.482 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -3032.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.494709 (E_RNA) where: Base-Base interactions energy: -2113.188 where: short stacking energy: -837.362 Base-Backbone interact. energy: -1.539 local terms energy: -923.767401 where: bonds (distance) C4'-P energy: -166.642 bonds (distance) P-C4' energy: -168.516 flat angles C4'-P-C4' energy: -191.486 flat angles P-C4'-P energy: -129.011 tors. eta vs tors. theta energy: -268.112 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2881.179672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.179672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.730188 (E_RNA) where: Base-Base interactions energy: -1945.987 where: short stacking energy: -828.668 Base-Backbone interact. energy: 1.350 local terms energy: -940.093505 where: bonds (distance) C4'-P energy: -180.872 bonds (distance) P-C4' energy: -180.408 flat angles C4'-P-C4' energy: -181.555 flat angles P-C4'-P energy: -133.560 tors. eta vs tors. theta energy: -263.699 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2700.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.373288 (E_RNA) where: Base-Base interactions energy: -1863.644 where: short stacking energy: -743.227 Base-Backbone interact. energy: 1.623 local terms energy: -843.352615 where: bonds (distance) C4'-P energy: -151.615 bonds (distance) P-C4' energy: -170.665 flat angles C4'-P-C4' energy: -177.897 flat angles P-C4'-P energy: -118.836 tors. eta vs tors. theta energy: -224.340 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2655.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.116882 (E_RNA) where: Base-Base interactions energy: -1849.473 where: short stacking energy: -782.011 Base-Backbone interact. energy: 0.578 local terms energy: -812.221567 where: bonds (distance) C4'-P energy: -144.193 bonds (distance) P-C4' energy: -142.780 flat angles C4'-P-C4' energy: -181.199 flat angles P-C4'-P energy: -103.930 tors. eta vs tors. theta energy: -240.120 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2446.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.277386 (E_RNA) where: Base-Base interactions energy: -1710.432 where: short stacking energy: -725.007 Base-Backbone interact. energy: 4.624 local terms energy: -745.468512 where: bonds (distance) C4'-P energy: -129.000 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -181.095 flat angles P-C4'-P energy: -96.339 tors. eta vs tors. theta energy: -208.373 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2254.411575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.411575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.434857 (E_RNA) where: Base-Base interactions energy: -1510.070 where: short stacking energy: -608.314 Base-Backbone interact. energy: 1.091 local terms energy: -763.456244 where: bonds (distance) C4'-P energy: -124.249 bonds (distance) P-C4' energy: -136.525 flat angles C4'-P-C4' energy: -182.723 flat angles P-C4'-P energy: -119.037 tors. eta vs tors. theta energy: -200.923 Dist. restrs. and SS energy: 18.023 (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: 215 Temperature: 1.300000 Total energy: -2214.910796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.910796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.177168 (E_RNA) where: Base-Base interactions energy: -1517.073 where: short stacking energy: -616.547 Base-Backbone interact. energy: 14.965 local terms energy: -730.068866 where: bonds (distance) C4'-P energy: -131.860 bonds (distance) P-C4' energy: -135.268 flat angles C4'-P-C4' energy: -179.029 flat angles P-C4'-P energy: -104.011 tors. eta vs tors. theta energy: -179.902 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1913.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.468235 (E_RNA) where: Base-Base interactions energy: -1308.704 where: short stacking energy: -500.415 Base-Backbone interact. energy: 5.362 local terms energy: -632.126318 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -126.487 flat angles C4'-P-C4' energy: -146.342 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -136.727 Dist. restrs. and SS energy: 21.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3240.758462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.758462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.744643 (E_RNA) where: Base-Base interactions energy: -2242.646 where: short stacking energy: -905.617 Base-Backbone interact. energy: 0.991 local terms energy: -1003.088902 where: bonds (distance) C4'-P energy: -180.035 bonds (distance) P-C4' energy: -191.060 flat angles C4'-P-C4' energy: -208.518 flat angles P-C4'-P energy: -146.609 tors. eta vs tors. theta energy: -276.868 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -3078.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.144344 (E_RNA) where: Base-Base interactions energy: -2140.658 where: short stacking energy: -886.056 Base-Backbone interact. energy: -5.595 local terms energy: -936.891270 where: bonds (distance) C4'-P energy: -162.950 bonds (distance) P-C4' energy: -174.280 flat angles C4'-P-C4' energy: -186.394 flat angles P-C4'-P energy: -136.053 tors. eta vs tors. theta energy: -277.214 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -3062.192036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.088563 (E_RNA) where: Base-Base interactions energy: -2140.641 where: short stacking energy: -878.672 Base-Backbone interact. energy: -1.015 local terms energy: -923.433085 where: bonds (distance) C4'-P energy: -158.189 bonds (distance) P-C4' energy: -160.213 flat angles C4'-P-C4' energy: -194.988 flat angles P-C4'-P energy: -135.006 tors. eta vs tors. theta energy: -275.036 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2895.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.946484 (E_RNA) where: Base-Base interactions energy: -2018.608 where: short stacking energy: -850.300 Base-Backbone interact. energy: -1.115 local terms energy: -880.223731 where: bonds (distance) C4'-P energy: -148.892 bonds (distance) P-C4' energy: -166.887 flat angles C4'-P-C4' energy: -194.265 flat angles P-C4'-P energy: -114.427 tors. eta vs tors. theta energy: -255.753 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2731.101070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.101070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.699086 (E_RNA) where: Base-Base interactions energy: -1858.511 where: short stacking energy: -764.162 Base-Backbone interact. energy: -4.568 local terms energy: -873.620483 where: bonds (distance) C4'-P energy: -165.814 bonds (distance) P-C4' energy: -155.684 flat angles C4'-P-C4' energy: -189.558 flat angles P-C4'-P energy: -114.576 tors. eta vs tors. theta energy: -247.988 Dist. restrs. and SS energy: 5.598 (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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2623.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.963079 (E_RNA) where: Base-Base interactions energy: -1791.209 where: short stacking energy: -707.350 Base-Backbone interact. energy: -7.325 local terms energy: -831.429188 where: bonds (distance) C4'-P energy: -156.814 bonds (distance) P-C4' energy: -161.578 flat angles C4'-P-C4' energy: -197.413 flat angles P-C4'-P energy: -96.854 tors. eta vs tors. theta energy: -218.770 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2421.004754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.004754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.665286 (E_RNA) where: Base-Base interactions energy: -1623.106 where: short stacking energy: -670.492 Base-Backbone interact. energy: -3.725 local terms energy: -799.833979 where: bonds (distance) C4'-P energy: -167.412 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -180.232 flat angles P-C4'-P energy: -107.728 tors. eta vs tors. theta energy: -189.421 Dist. restrs. and SS energy: 5.661 (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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2292.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.353874 (E_RNA) where: Base-Base interactions energy: -1550.152 where: short stacking energy: -629.929 Base-Backbone interact. energy: 3.487 local terms energy: -764.688670 where: bonds (distance) C4'-P energy: -145.094 bonds (distance) P-C4' energy: -149.560 flat angles C4'-P-C4' energy: -177.121 flat angles P-C4'-P energy: -102.302 tors. eta vs tors. theta energy: -190.612 Dist. restrs. and SS energy: 18.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2119.427825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.427825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.828614 (E_RNA) where: Base-Base interactions energy: -1444.904 where: short stacking energy: -539.392 Base-Backbone interact. energy: -5.980 local terms energy: -687.944009 where: bonds (distance) C4'-P energy: -150.677 bonds (distance) P-C4' energy: -144.250 flat angles C4'-P-C4' energy: -141.544 flat angles P-C4'-P energy: -100.044 tors. eta vs tors. theta energy: -151.429 Dist. restrs. and SS energy: 19.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1938.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.043510 (E_RNA) where: Base-Base interactions energy: -1289.562 where: short stacking energy: -523.171 Base-Backbone interact. energy: -1.653 local terms energy: -679.828303 where: bonds (distance) C4'-P energy: -147.672 bonds (distance) P-C4' energy: -142.430 flat angles C4'-P-C4' energy: -167.963 flat angles P-C4'-P energy: -89.025 tors. eta vs tors. theta energy: -132.739 Dist. restrs. and SS energy: 32.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3240.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.986591 (E_RNA) where: Base-Base interactions energy: -2227.206 where: short stacking energy: -905.376 Base-Backbone interact. energy: -2.980 local terms energy: -1014.801017 where: bonds (distance) C4'-P energy: -188.238 bonds (distance) P-C4' energy: -179.050 flat angles C4'-P-C4' energy: -220.731 flat angles P-C4'-P energy: -151.347 tors. eta vs tors. theta energy: -275.435 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -3132.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.136206 (E_RNA) where: Base-Base interactions energy: -2142.882 where: short stacking energy: -890.370 Base-Backbone interact. energy: -3.161 local terms energy: -990.093902 where: bonds (distance) C4'-P energy: -179.789 bonds (distance) P-C4' energy: -172.625 flat angles C4'-P-C4' energy: -211.650 flat angles P-C4'-P energy: -144.734 tors. eta vs tors. theta energy: -281.296 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -3018.973708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.105327 (E_RNA) where: Base-Base interactions energy: -2082.797 where: short stacking energy: -840.154 Base-Backbone interact. energy: -3.214 local terms energy: -937.094107 where: bonds (distance) C4'-P energy: -174.994 bonds (distance) P-C4' energy: -165.721 flat angles C4'-P-C4' energy: -199.718 flat angles P-C4'-P energy: -143.729 tors. eta vs tors. theta energy: -252.931 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2896.665755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.665755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.445289 (E_RNA) where: Base-Base interactions energy: -1990.384 where: short stacking energy: -828.909 Base-Backbone interact. energy: -5.187 local terms energy: -904.874190 where: bonds (distance) C4'-P energy: -168.068 bonds (distance) P-C4' energy: -167.354 flat angles C4'-P-C4' energy: -195.630 flat angles P-C4'-P energy: -113.574 tors. eta vs tors. theta energy: -260.249 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2715.008042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.008042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.692496 (E_RNA) where: Base-Base interactions energy: -1863.665 where: short stacking energy: -783.207 Base-Backbone interact. energy: -1.214 local terms energy: -857.814101 where: bonds (distance) C4'-P energy: -139.107 bonds (distance) P-C4' energy: -182.579 flat angles C4'-P-C4' energy: -183.265 flat angles P-C4'-P energy: -129.542 tors. eta vs tors. theta energy: -223.321 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2638.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.781640 (E_RNA) where: Base-Base interactions energy: -1771.672 where: short stacking energy: -719.015 Base-Backbone interact. energy: -2.548 local terms energy: -868.561737 where: bonds (distance) C4'-P energy: -171.522 bonds (distance) P-C4' energy: -154.767 flat angles C4'-P-C4' energy: -188.362 flat angles P-C4'-P energy: -129.453 tors. eta vs tors. theta energy: -224.458 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2458.829525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.829525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.805413 (E_RNA) where: Base-Base interactions energy: -1680.013 where: short stacking energy: -681.162 Base-Backbone interact. energy: -3.622 local terms energy: -780.170676 where: bonds (distance) C4'-P energy: -131.736 bonds (distance) P-C4' energy: -159.123 flat angles C4'-P-C4' energy: -167.302 flat angles P-C4'-P energy: -123.521 tors. eta vs tors. theta energy: -198.489 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2306.710511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.710511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.349199 (E_RNA) where: Base-Base interactions energy: -1572.183 where: short stacking energy: -625.110 Base-Backbone interact. energy: -5.384 local terms energy: -735.781958 where: bonds (distance) C4'-P energy: -143.469 bonds (distance) P-C4' energy: -147.792 flat angles C4'-P-C4' energy: -173.754 flat angles P-C4'-P energy: -83.612 tors. eta vs tors. theta energy: -187.155 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2145.325672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.325672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.439708 (E_RNA) where: Base-Base interactions energy: -1421.766 where: short stacking energy: -579.139 Base-Backbone interact. energy: -1.702 local terms energy: -741.971415 where: bonds (distance) C4'-P energy: -134.874 bonds (distance) P-C4' energy: -157.335 flat angles C4'-P-C4' energy: -162.228 flat angles P-C4'-P energy: -113.687 tors. eta vs tors. theta energy: -173.848 Dist. restrs. and SS energy: 20.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1860.712774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.712774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.327434 (E_RNA) where: Base-Base interactions energy: -1275.872 where: short stacking energy: -500.717 Base-Backbone interact. energy: 3.466 local terms energy: -619.921401 where: bonds (distance) C4'-P energy: -128.752 bonds (distance) P-C4' energy: -136.481 flat angles C4'-P-C4' energy: -141.984 flat angles P-C4'-P energy: -93.605 tors. eta vs tors. theta energy: -119.100 Dist. restrs. and SS energy: 31.615 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3224.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.645937 (E_RNA) where: Base-Base interactions energy: -2249.386 where: short stacking energy: -895.704 Base-Backbone interact. energy: -1.187 local terms energy: -978.073339 where: bonds (distance) C4'-P energy: -182.143 bonds (distance) P-C4' energy: -180.892 flat angles C4'-P-C4' energy: -211.976 flat angles P-C4'-P energy: -124.691 tors. eta vs tors. theta energy: -278.373 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -3166.641240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.641240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.475303 (E_RNA) where: Base-Base interactions energy: -2178.676 where: short stacking energy: -911.773 Base-Backbone interact. energy: -4.655 local terms energy: -986.143951 where: bonds (distance) C4'-P energy: -179.681 bonds (distance) P-C4' energy: -180.239 flat angles C4'-P-C4' energy: -208.339 flat angles P-C4'-P energy: -126.221 tors. eta vs tors. theta energy: -291.663 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -3007.732364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.732364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.398003 (E_RNA) where: Base-Base interactions energy: -2082.274 where: short stacking energy: -857.463 Base-Backbone interact. energy: -4.910 local terms energy: -923.213992 where: bonds (distance) C4'-P energy: -153.975 bonds (distance) P-C4' energy: -179.732 flat angles C4'-P-C4' energy: -199.260 flat angles P-C4'-P energy: -125.840 tors. eta vs tors. theta energy: -264.408 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2861.828063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.828063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.635089 (E_RNA) where: Base-Base interactions energy: -1955.640 where: short stacking energy: -817.589 Base-Backbone interact. energy: 0.088 local terms energy: -912.082919 where: bonds (distance) C4'-P energy: -165.358 bonds (distance) P-C4' energy: -169.143 flat angles C4'-P-C4' energy: -185.206 flat angles P-C4'-P energy: -131.646 tors. eta vs tors. theta energy: -260.730 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2703.140309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.140309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.632393 (E_RNA) where: Base-Base interactions energy: -1853.526 where: short stacking energy: -752.342 Base-Backbone interact. energy: 1.636 local terms energy: -856.742478 where: bonds (distance) C4'-P energy: -169.053 bonds (distance) P-C4' energy: -141.901 flat angles C4'-P-C4' energy: -190.014 flat angles P-C4'-P energy: -120.414 tors. eta vs tors. theta energy: -235.361 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2639.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.943513 (E_RNA) where: Base-Base interactions energy: -1801.759 where: short stacking energy: -736.271 Base-Backbone interact. energy: -2.245 local terms energy: -841.939151 where: bonds (distance) C4'-P energy: -173.022 bonds (distance) P-C4' energy: -141.635 flat angles C4'-P-C4' energy: -171.507 flat angles P-C4'-P energy: -125.568 tors. eta vs tors. theta energy: -230.208 Dist. restrs. and SS energy: 6.576 (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: 218 Temperature: 1.200000 Total energy: -2472.834030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.834030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.410455 (E_RNA) where: Base-Base interactions energy: -1710.815 where: short stacking energy: -696.953 Base-Backbone interact. energy: -2.449 local terms energy: -764.146250 where: bonds (distance) C4'-P energy: -130.743 bonds (distance) P-C4' energy: -142.830 flat angles C4'-P-C4' energy: -176.318 flat angles P-C4'-P energy: -111.751 tors. eta vs tors. theta energy: -202.504 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2225.716854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.716854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.399107 (E_RNA) where: Base-Base interactions energy: -1446.857 where: short stacking energy: -599.742 Base-Backbone interact. energy: -0.565 local terms energy: -796.977718 where: bonds (distance) C4'-P energy: -164.709 bonds (distance) P-C4' energy: -165.786 flat angles C4'-P-C4' energy: -174.294 flat angles P-C4'-P energy: -110.304 tors. eta vs tors. theta energy: -181.885 Dist. restrs. and SS energy: 18.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2077.581541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.581541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.510950 (E_RNA) where: Base-Base interactions energy: -1395.529 where: short stacking energy: -545.164 Base-Backbone interact. energy: -2.455 local terms energy: -695.526922 where: bonds (distance) C4'-P energy: -134.432 bonds (distance) P-C4' energy: -136.496 flat angles C4'-P-C4' energy: -166.703 flat angles P-C4'-P energy: -100.734 tors. eta vs tors. theta energy: -157.161 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1859.364777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.364777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.390243 (E_RNA) where: Base-Base interactions energy: -1269.372 where: short stacking energy: -493.890 Base-Backbone interact. energy: -4.287 local terms energy: -603.731406 where: bonds (distance) C4'-P energy: -114.739 bonds (distance) P-C4' energy: -139.034 flat angles C4'-P-C4' energy: -145.097 flat angles P-C4'-P energy: -91.007 tors. eta vs tors. theta energy: -113.854 Dist. restrs. and SS energy: 18.025 (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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3235.067939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.067939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3239.774669 (E_RNA) where: Base-Base interactions energy: -2252.626 where: short stacking energy: -901.632 Base-Backbone interact. energy: 3.245 local terms energy: -990.393875 where: bonds (distance) C4'-P energy: -173.631 bonds (distance) P-C4' energy: -198.057 flat angles C4'-P-C4' energy: -207.912 flat angles P-C4'-P energy: -131.942 tors. eta vs tors. theta energy: -278.852 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -3158.711291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.711291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.266809 (E_RNA) where: Base-Base interactions energy: -2174.446 where: short stacking energy: -893.653 Base-Backbone interact. energy: -4.286 local terms energy: -982.535295 where: bonds (distance) C4'-P energy: -172.021 bonds (distance) P-C4' energy: -187.118 flat angles C4'-P-C4' energy: -210.237 flat angles P-C4'-P energy: -130.261 tors. eta vs tors. theta energy: -282.898 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -3018.999960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.999960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.370264 (E_RNA) where: Base-Base interactions energy: -2062.212 where: short stacking energy: -838.718 Base-Backbone interact. energy: -2.669 local terms energy: -958.489401 where: bonds (distance) C4'-P energy: -168.890 bonds (distance) P-C4' energy: -178.693 flat angles C4'-P-C4' energy: -210.282 flat angles P-C4'-P energy: -123.366 tors. eta vs tors. theta energy: -277.258 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2828.540238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.540238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.597407 (E_RNA) where: Base-Base interactions energy: -1934.508 where: short stacking energy: -803.188 Base-Backbone interact. energy: -4.206 local terms energy: -894.883717 where: bonds (distance) C4'-P energy: -161.188 bonds (distance) P-C4' energy: -178.436 flat angles C4'-P-C4' energy: -189.356 flat angles P-C4'-P energy: -108.730 tors. eta vs tors. theta energy: -257.174 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2730.013405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.013405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.527642 (E_RNA) where: Base-Base interactions energy: -1873.094 where: short stacking energy: -763.618 Base-Backbone interact. energy: 1.305 local terms energy: -861.738254 where: bonds (distance) C4'-P energy: -148.582 bonds (distance) P-C4' energy: -174.372 flat angles C4'-P-C4' energy: -194.071 flat angles P-C4'-P energy: -114.510 tors. eta vs tors. theta energy: -230.203 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2611.421782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.421782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.987516 (E_RNA) where: Base-Base interactions energy: -1775.041 where: short stacking energy: -751.990 Base-Backbone interact. energy: -2.906 local terms energy: -840.041032 where: bonds (distance) C4'-P energy: -143.647 bonds (distance) P-C4' energy: -149.142 flat angles C4'-P-C4' energy: -176.179 flat angles P-C4'-P energy: -129.892 tors. eta vs tors. theta energy: -241.182 Dist. restrs. and SS energy: 6.566 (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: 219 Temperature: 1.200000 Total energy: -2463.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.017594 (E_RNA) where: Base-Base interactions energy: -1657.347 where: short stacking energy: -684.023 Base-Backbone interact. energy: 1.715 local terms energy: -814.385488 where: bonds (distance) C4'-P energy: -150.563 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -174.946 flat angles P-C4'-P energy: -115.067 tors. eta vs tors. theta energy: -218.368 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2277.552893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.552893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.493229 (E_RNA) where: Base-Base interactions energy: -1519.137 where: short stacking energy: -629.298 Base-Backbone interact. energy: 2.286 local terms energy: -776.642967 where: bonds (distance) C4'-P energy: -144.455 bonds (distance) P-C4' energy: -165.084 flat angles C4'-P-C4' energy: -169.522 flat angles P-C4'-P energy: -103.558 tors. eta vs tors. theta energy: -194.025 Dist. restrs. and SS energy: 15.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2089.232827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.232827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.415296 (E_RNA) where: Base-Base interactions energy: -1394.673 where: short stacking energy: -546.190 Base-Backbone interact. energy: -3.698 local terms energy: -709.044335 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -145.040 flat angles C4'-P-C4' energy: -155.794 flat angles P-C4'-P energy: -109.226 tors. eta vs tors. theta energy: -165.668 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1876.625048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.625048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.189654 (E_RNA) where: Base-Base interactions energy: -1236.620 where: short stacking energy: -482.266 Base-Backbone interact. energy: -2.526 local terms energy: -675.043039 where: bonds (distance) C4'-P energy: -143.617 bonds (distance) P-C4' energy: -173.102 flat angles C4'-P-C4' energy: -142.510 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -133.142 Dist. restrs. and SS energy: 37.565 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3204.021089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.021089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.449907 (E_RNA) where: Base-Base interactions energy: -2246.433 where: short stacking energy: -908.835 Base-Backbone interact. energy: -0.763 local terms energy: -962.254662 where: bonds (distance) C4'-P energy: -180.478 bonds (distance) P-C4' energy: -180.569 flat angles C4'-P-C4' energy: -192.983 flat angles P-C4'-P energy: -128.956 tors. eta vs tors. theta energy: -279.268 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -3149.024305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.024305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.107284 (E_RNA) where: Base-Base interactions energy: -2142.583 where: short stacking energy: -892.258 Base-Backbone interact. energy: 3.606 local terms energy: -1014.130851 where: bonds (distance) C4'-P energy: -175.235 bonds (distance) P-C4' energy: -184.106 flat angles C4'-P-C4' energy: -214.135 flat angles P-C4'-P energy: -153.438 tors. eta vs tors. theta energy: -287.217 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -3028.989962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.989962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.577288 (E_RNA) where: Base-Base interactions energy: -2062.096 where: short stacking energy: -869.735 Base-Backbone interact. energy: -6.154 local terms energy: -964.326968 where: bonds (distance) C4'-P energy: -176.000 bonds (distance) P-C4' energy: -172.595 flat angles C4'-P-C4' energy: -216.007 flat angles P-C4'-P energy: -114.825 tors. eta vs tors. theta energy: -284.901 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2881.812231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.812231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.481713 (E_RNA) where: Base-Base interactions energy: -1998.578 where: short stacking energy: -860.294 Base-Backbone interact. energy: 1.642 local terms energy: -887.546191 where: bonds (distance) C4'-P energy: -155.571 bonds (distance) P-C4' energy: -151.978 flat angles C4'-P-C4' energy: -192.356 flat angles P-C4'-P energy: -118.234 tors. eta vs tors. theta energy: -269.406 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2704.727379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.727379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.347497 (E_RNA) where: Base-Base interactions energy: -1863.142 where: short stacking energy: -759.781 Base-Backbone interact. energy: -0.900 local terms energy: -844.305978 where: bonds (distance) C4'-P energy: -153.929 bonds (distance) P-C4' energy: -161.008 flat angles C4'-P-C4' energy: -193.336 flat angles P-C4'-P energy: -115.178 tors. eta vs tors. theta energy: -220.856 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2627.807328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.807328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.730326 (E_RNA) where: Base-Base interactions energy: -1808.090 where: short stacking energy: -773.401 Base-Backbone interact. energy: -6.549 local terms energy: -818.091778 where: bonds (distance) C4'-P energy: -139.344 bonds (distance) P-C4' energy: -157.987 flat angles C4'-P-C4' energy: -175.232 flat angles P-C4'-P energy: -114.282 tors. eta vs tors. theta energy: -231.247 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2490.097641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.097641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.340747 (E_RNA) where: Base-Base interactions energy: -1678.809 where: short stacking energy: -684.249 Base-Backbone interact. energy: 2.549 local terms energy: -818.080649 where: bonds (distance) C4'-P energy: -144.166 bonds (distance) P-C4' energy: -161.397 flat angles C4'-P-C4' energy: -172.108 flat angles P-C4'-P energy: -114.407 tors. eta vs tors. theta energy: -226.003 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2188.594435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.594435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.790576 (E_RNA) where: Base-Base interactions energy: -1465.733 where: short stacking energy: -564.793 Base-Backbone interact. energy: 1.909 local terms energy: -740.966320 where: bonds (distance) C4'-P energy: -153.059 bonds (distance) P-C4' energy: -152.811 flat angles C4'-P-C4' energy: -157.900 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -175.116 Dist. restrs. and SS energy: 16.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2119.258882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.258882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.339995 (E_RNA) where: Base-Base interactions energy: -1448.276 where: short stacking energy: -587.007 Base-Backbone interact. energy: -0.725 local terms energy: -681.339392 where: bonds (distance) C4'-P energy: -163.196 bonds (distance) P-C4' energy: -120.762 flat angles C4'-P-C4' energy: -159.026 flat angles P-C4'-P energy: -87.330 tors. eta vs tors. theta energy: -151.025 Dist. restrs. and SS energy: 11.081 (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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1870.163076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.163076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.912743 (E_RNA) where: Base-Base interactions energy: -1333.826 where: short stacking energy: -524.325 Base-Backbone interact. energy: -3.512 local terms energy: -561.574378 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -106.657 flat angles C4'-P-C4' energy: -147.102 flat angles P-C4'-P energy: -86.450 tors. eta vs tors. theta energy: -130.753 Dist. restrs. and SS energy: 28.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3238.923125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.923125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.782605 (E_RNA) where: Base-Base interactions energy: -2257.891 where: short stacking energy: -900.275 Base-Backbone interact. energy: -1.256 local terms energy: -983.635538 where: bonds (distance) C4'-P energy: -168.713 bonds (distance) P-C4' energy: -165.332 flat angles C4'-P-C4' energy: -208.326 flat angles P-C4'-P energy: -161.473 tors. eta vs tors. theta energy: -279.793 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -3133.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.857674 (E_RNA) where: Base-Base interactions energy: -2161.432 where: short stacking energy: -898.394 Base-Backbone interact. energy: -2.653 local terms energy: -971.773232 where: bonds (distance) C4'-P energy: -160.197 bonds (distance) P-C4' energy: -181.175 flat angles C4'-P-C4' energy: -208.742 flat angles P-C4'-P energy: -129.208 tors. eta vs tors. theta energy: -292.450 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -3035.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.729561 (E_RNA) where: Base-Base interactions energy: -2089.065 where: short stacking energy: -887.168 Base-Backbone interact. energy: -2.879 local terms energy: -946.785049 where: bonds (distance) C4'-P energy: -146.405 bonds (distance) P-C4' energy: -173.173 flat angles C4'-P-C4' energy: -207.811 flat angles P-C4'-P energy: -142.108 tors. eta vs tors. theta energy: -277.288 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2863.439864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.868237 (E_RNA) where: Base-Base interactions energy: -1960.058 where: short stacking energy: -820.984 Base-Backbone interact. energy: -2.755 local terms energy: -905.055680 where: bonds (distance) C4'-P energy: -158.155 bonds (distance) P-C4' energy: -180.767 flat angles C4'-P-C4' energy: -186.658 flat angles P-C4'-P energy: -119.616 tors. eta vs tors. theta energy: -259.860 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2673.478693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.478693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.886137 (E_RNA) where: Base-Base interactions energy: -1812.605 where: short stacking energy: -753.296 Base-Backbone interact. energy: -3.605 local terms energy: -861.676086 where: bonds (distance) C4'-P energy: -155.282 bonds (distance) P-C4' energy: -170.911 flat angles C4'-P-C4' energy: -182.678 flat angles P-C4'-P energy: -125.241 tors. eta vs tors. theta energy: -227.564 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2616.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.238614 (E_RNA) where: Base-Base interactions energy: -1789.583 where: short stacking energy: -743.538 Base-Backbone interact. energy: -4.002 local terms energy: -826.653501 where: bonds (distance) C4'-P energy: -157.419 bonds (distance) P-C4' energy: -155.636 flat angles C4'-P-C4' energy: -186.912 flat angles P-C4'-P energy: -99.313 tors. eta vs tors. theta energy: -227.374 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2434.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.341424 (E_RNA) where: Base-Base interactions energy: -1654.305 where: short stacking energy: -674.207 Base-Backbone interact. energy: 2.264 local terms energy: -787.300651 where: bonds (distance) C4'-P energy: -164.749 bonds (distance) P-C4' energy: -153.950 flat angles C4'-P-C4' energy: -164.478 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -203.251 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2170.427447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.427447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.313479 (E_RNA) where: Base-Base interactions energy: -1432.713 where: short stacking energy: -574.477 Base-Backbone interact. energy: -3.811 local terms energy: -747.789551 where: bonds (distance) C4'-P energy: -166.090 bonds (distance) P-C4' energy: -148.932 flat angles C4'-P-C4' energy: -182.944 flat angles P-C4'-P energy: -86.469 tors. eta vs tors. theta energy: -163.353 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2077.626695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.626695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.920618 (E_RNA) where: Base-Base interactions energy: -1386.247 where: short stacking energy: -557.686 Base-Backbone interact. energy: -3.264 local terms energy: -708.409469 where: bonds (distance) C4'-P energy: -130.692 bonds (distance) P-C4' energy: -169.783 flat angles C4'-P-C4' energy: -155.781 flat angles P-C4'-P energy: -101.824 tors. eta vs tors. theta energy: -150.329 Dist. restrs. and SS energy: 20.294 (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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1896.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.314750 (E_RNA) where: Base-Base interactions energy: -1266.477 where: short stacking energy: -533.935 Base-Backbone interact. energy: 2.710 local terms energy: -661.547281 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -155.574 flat angles C4'-P-C4' energy: -151.336 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -151.886 Dist. restrs. and SS energy: 28.720 (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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -3256.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.536467 (E_RNA) where: Base-Base interactions energy: -2265.149 where: short stacking energy: -913.319 Base-Backbone interact. energy: -3.558 local terms energy: -992.830003 where: bonds (distance) C4'-P energy: -166.298 bonds (distance) P-C4' energy: -179.905 flat angles C4'-P-C4' energy: -211.512 flat angles P-C4'-P energy: -140.526 tors. eta vs tors. theta energy: -294.588 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -3134.703144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.703144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.322410 (E_RNA) where: Base-Base interactions energy: -2168.668 where: short stacking energy: -887.944 Base-Backbone interact. energy: -8.980 local terms energy: -960.674839 where: bonds (distance) C4'-P energy: -168.599 bonds (distance) P-C4' energy: -152.965 flat angles C4'-P-C4' energy: -213.732 flat angles P-C4'-P energy: -137.517 tors. eta vs tors. theta energy: -287.862 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -3021.440856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.440856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.755255 (E_RNA) where: Base-Base interactions energy: -2105.534 where: short stacking energy: -852.798 Base-Backbone interact. energy: 0.813 local terms energy: -921.034262 where: bonds (distance) C4'-P energy: -157.936 bonds (distance) P-C4' energy: -161.719 flat angles C4'-P-C4' energy: -192.572 flat angles P-C4'-P energy: -131.580 tors. eta vs tors. theta energy: -277.228 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2873.453730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.453730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.797853 (E_RNA) where: Base-Base interactions energy: -1958.063 where: short stacking energy: -808.142 Base-Backbone interact. energy: -1.479 local terms energy: -917.255626 where: bonds (distance) C4'-P energy: -176.505 bonds (distance) P-C4' energy: -169.829 flat angles C4'-P-C4' energy: -185.749 flat angles P-C4'-P energy: -122.366 tors. eta vs tors. theta energy: -262.807 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2672.177912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.177912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.747004 (E_RNA) where: Base-Base interactions energy: -1804.750 where: short stacking energy: -753.403 Base-Backbone interact. energy: -1.430 local terms energy: -870.566939 where: bonds (distance) C4'-P energy: -159.025 bonds (distance) P-C4' energy: -158.841 flat angles C4'-P-C4' energy: -197.654 flat angles P-C4'-P energy: -120.518 tors. eta vs tors. theta energy: -234.529 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2644.258554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.258554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.738193 (E_RNA) where: Base-Base interactions energy: -1793.723 where: short stacking energy: -734.853 Base-Backbone interact. energy: -1.513 local terms energy: -855.501865 where: bonds (distance) C4'-P energy: -160.959 bonds (distance) P-C4' energy: -165.568 flat angles C4'-P-C4' energy: -179.043 flat angles P-C4'-P energy: -115.454 tors. eta vs tors. theta energy: -234.478 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2459.346295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.346295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.391528 (E_RNA) where: Base-Base interactions energy: -1693.133 where: short stacking energy: -688.269 Base-Backbone interact. energy: -3.086 local terms energy: -773.172224 where: bonds (distance) C4'-P energy: -145.405 bonds (distance) P-C4' energy: -147.933 flat angles C4'-P-C4' energy: -174.783 flat angles P-C4'-P energy: -98.223 tors. eta vs tors. theta energy: -206.829 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2241.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.714041 (E_RNA) where: Base-Base interactions energy: -1529.181 where: short stacking energy: -615.691 Base-Backbone interact. energy: 5.752 local terms energy: -730.285377 where: bonds (distance) C4'-P energy: -129.991 bonds (distance) P-C4' energy: -155.218 flat angles C4'-P-C4' energy: -163.860 flat angles P-C4'-P energy: -101.179 tors. eta vs tors. theta energy: -180.036 Dist. restrs. and SS energy: 12.233 (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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2108.993283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.993283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.961978 (E_RNA) where: Base-Base interactions energy: -1418.944 where: short stacking energy: -559.962 Base-Backbone interact. energy: 9.304 local terms energy: -718.322102 where: bonds (distance) C4'-P energy: -148.588 bonds (distance) P-C4' energy: -158.822 flat angles C4'-P-C4' energy: -179.053 flat angles P-C4'-P energy: -76.755 tors. eta vs tors. theta energy: -155.103 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1866.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.191385 (E_RNA) where: Base-Base interactions energy: -1266.250 where: short stacking energy: -509.909 Base-Backbone interact. energy: -2.053 local terms energy: -624.888031 where: bonds (distance) C4'-P energy: -130.137 bonds (distance) P-C4' energy: -122.409 flat angles C4'-P-C4' energy: -150.497 flat angles P-C4'-P energy: -93.169 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 26.255 (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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3216.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.198823 (E_RNA) where: Base-Base interactions energy: -2245.160 where: short stacking energy: -901.148 Base-Backbone interact. energy: 0.553 local terms energy: -976.591724 where: bonds (distance) C4'-P energy: -177.563 bonds (distance) P-C4' energy: -185.407 flat angles C4'-P-C4' energy: -202.782 flat angles P-C4'-P energy: -134.060 tors. eta vs tors. theta energy: -276.779 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -3106.255150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.255150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.164373 (E_RNA) where: Base-Base interactions energy: -2142.277 where: short stacking energy: -874.525 Base-Backbone interact. energy: 2.048 local terms energy: -969.935658 where: bonds (distance) C4'-P energy: -164.736 bonds (distance) P-C4' energy: -179.624 flat angles C4'-P-C4' energy: -214.480 flat angles P-C4'-P energy: -135.697 tors. eta vs tors. theta energy: -275.398 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -3091.308476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.308476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.835298 (E_RNA) where: Base-Base interactions energy: -2129.929 where: short stacking energy: -884.396 Base-Backbone interact. energy: -2.173 local terms energy: -962.732946 where: bonds (distance) C4'-P energy: -162.494 bonds (distance) P-C4' energy: -166.454 flat angles C4'-P-C4' energy: -212.552 flat angles P-C4'-P energy: -131.677 tors. eta vs tors. theta energy: -289.556 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2845.480834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.480834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.895984 (E_RNA) where: Base-Base interactions energy: -1967.211 where: short stacking energy: -829.677 Base-Backbone interact. energy: -0.214 local terms energy: -882.470626 where: bonds (distance) C4'-P energy: -140.351 bonds (distance) P-C4' energy: -167.387 flat angles C4'-P-C4' energy: -193.979 flat angles P-C4'-P energy: -126.926 tors. eta vs tors. theta energy: -253.827 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2711.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.129401 (E_RNA) where: Base-Base interactions energy: -1812.733 where: short stacking energy: -753.798 Base-Backbone interact. energy: -7.727 local terms energy: -894.669179 where: bonds (distance) C4'-P energy: -172.324 bonds (distance) P-C4' energy: -150.443 flat angles C4'-P-C4' energy: -208.787 flat angles P-C4'-P energy: -121.764 tors. eta vs tors. theta energy: -241.350 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2606.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.197333 (E_RNA) where: Base-Base interactions energy: -1785.702 where: short stacking energy: -736.838 Base-Backbone interact. energy: -2.269 local terms energy: -822.226073 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -159.150 flat angles C4'-P-C4' energy: -167.520 flat angles P-C4'-P energy: -123.318 tors. eta vs tors. theta energy: -232.126 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2485.892280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.892280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.928266 (E_RNA) where: Base-Base interactions energy: -1710.695 where: short stacking energy: -724.306 Base-Backbone interact. energy: -0.636 local terms energy: -783.597393 where: bonds (distance) C4'-P energy: -132.376 bonds (distance) P-C4' energy: -152.402 flat angles C4'-P-C4' energy: -171.855 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -222.286 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2202.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.514923 (E_RNA) where: Base-Base interactions energy: -1535.452 where: short stacking energy: -598.308 Base-Backbone interact. energy: 0.638 local terms energy: -677.700619 where: bonds (distance) C4'-P energy: -132.357 bonds (distance) P-C4' energy: -134.789 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -81.875 tors. eta vs tors. theta energy: -165.946 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2167.854013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.854013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.821172 (E_RNA) where: Base-Base interactions energy: -1489.290 where: short stacking energy: -587.300 Base-Backbone interact. energy: -0.806 local terms energy: -692.726078 where: bonds (distance) C4'-P energy: -144.288 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -164.859 flat angles P-C4'-P energy: -81.393 tors. eta vs tors. theta energy: -172.716 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1872.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.662829 (E_RNA) where: Base-Base interactions energy: -1292.733 where: short stacking energy: -512.792 Base-Backbone interact. energy: 0.171 local terms energy: -607.100581 where: bonds (distance) C4'-P energy: -139.191 bonds (distance) P-C4' energy: -135.827 flat angles C4'-P-C4' energy: -128.122 flat angles P-C4'-P energy: -88.564 tors. eta vs tors. theta energy: -115.396 Dist. restrs. and SS energy: 27.527 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -3204.924870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.958049 (E_RNA) where: Base-Base interactions energy: -2226.275 where: short stacking energy: -911.335 Base-Backbone interact. energy: -3.688 local terms energy: -978.994713 where: bonds (distance) C4'-P energy: -172.103 bonds (distance) P-C4' energy: -180.073 flat angles C4'-P-C4' energy: -206.903 flat angles P-C4'-P energy: -135.046 tors. eta vs tors. theta energy: -284.870 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -3085.446099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.446099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.270740 (E_RNA) where: Base-Base interactions energy: -2112.209 where: short stacking energy: -891.303 Base-Backbone interact. energy: -2.257 local terms energy: -974.805662 where: bonds (distance) C4'-P energy: -183.527 bonds (distance) P-C4' energy: -164.687 flat angles C4'-P-C4' energy: -213.444 flat angles P-C4'-P energy: -123.996 tors. eta vs tors. theta energy: -289.152 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -3036.604252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.604252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.715549 (E_RNA) where: Base-Base interactions energy: -2096.517 where: short stacking energy: -858.374 Base-Backbone interact. energy: -3.083 local terms energy: -941.115717 where: bonds (distance) C4'-P energy: -179.038 bonds (distance) P-C4' energy: -168.611 flat angles C4'-P-C4' energy: -191.462 flat angles P-C4'-P energy: -139.759 tors. eta vs tors. theta energy: -262.245 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2873.947820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.947820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.582870 (E_RNA) where: Base-Base interactions energy: -1964.737 where: short stacking energy: -831.354 Base-Backbone interact. energy: -2.279 local terms energy: -910.566420 where: bonds (distance) C4'-P energy: -158.179 bonds (distance) P-C4' energy: -153.918 flat angles C4'-P-C4' energy: -203.868 flat angles P-C4'-P energy: -119.483 tors. eta vs tors. theta energy: -275.118 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2730.041298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.041298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.039383 (E_RNA) where: Base-Base interactions energy: -1860.495 where: short stacking energy: -783.250 Base-Backbone interact. energy: -1.346 local terms energy: -874.198179 where: bonds (distance) C4'-P energy: -145.686 bonds (distance) P-C4' energy: -176.401 flat angles C4'-P-C4' energy: -192.287 flat angles P-C4'-P energy: -135.714 tors. eta vs tors. theta energy: -224.109 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2596.125232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.125232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.846053 (E_RNA) where: Base-Base interactions energy: -1781.189 where: short stacking energy: -719.210 Base-Backbone interact. energy: -0.372 local terms energy: -819.284904 where: bonds (distance) C4'-P energy: -154.920 bonds (distance) P-C4' energy: -160.592 flat angles C4'-P-C4' energy: -182.896 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -218.744 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2406.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.283683 (E_RNA) where: Base-Base interactions energy: -1656.420 where: short stacking energy: -686.958 Base-Backbone interact. energy: -1.884 local terms energy: -753.979759 where: bonds (distance) C4'-P energy: -142.126 bonds (distance) P-C4' energy: -153.615 flat angles C4'-P-C4' energy: -167.912 flat angles P-C4'-P energy: -92.268 tors. eta vs tors. theta energy: -198.059 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2205.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.861675 (E_RNA) where: Base-Base interactions energy: -1486.533 where: short stacking energy: -600.784 Base-Backbone interact. energy: 4.519 local terms energy: -735.847072 where: bonds (distance) C4'-P energy: -163.418 bonds (distance) P-C4' energy: -143.795 flat angles C4'-P-C4' energy: -168.269 flat angles P-C4'-P energy: -96.566 tors. eta vs tors. theta energy: -163.799 Dist. restrs. and SS energy: 12.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2094.738876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.637809 (E_RNA) where: Base-Base interactions energy: -1436.178 where: short stacking energy: -589.344 Base-Backbone interact. energy: 2.094 local terms energy: -675.554617 where: bonds (distance) C4'-P energy: -137.620 bonds (distance) P-C4' energy: -151.043 flat angles C4'-P-C4' energy: -138.668 flat angles P-C4'-P energy: -88.706 tors. eta vs tors. theta energy: -159.517 Dist. restrs. and SS energy: 14.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1946.257057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.257057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.337782 (E_RNA) where: Base-Base interactions energy: -1339.167 where: short stacking energy: -500.522 Base-Backbone interact. energy: 0.210 local terms energy: -625.380772 where: bonds (distance) C4'-P energy: -149.609 bonds (distance) P-C4' energy: -141.560 flat angles C4'-P-C4' energy: -127.061 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -121.200 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -3256.863843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.863843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.222396 (E_RNA) where: Base-Base interactions energy: -2252.465 where: short stacking energy: -899.562 Base-Backbone interact. energy: -0.363 local terms energy: -1009.394435 where: bonds (distance) C4'-P energy: -188.592 bonds (distance) P-C4' energy: -190.579 flat angles C4'-P-C4' energy: -191.390 flat angles P-C4'-P energy: -149.130 tors. eta vs tors. theta energy: -289.704 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -3089.816907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.816907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.975208 (E_RNA) where: Base-Base interactions energy: -2127.493 where: short stacking energy: -880.742 Base-Backbone interact. energy: -3.808 local terms energy: -961.674310 where: bonds (distance) C4'-P energy: -173.809 bonds (distance) P-C4' energy: -166.729 flat angles C4'-P-C4' energy: -205.749 flat angles P-C4'-P energy: -146.963 tors. eta vs tors. theta energy: -268.424 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -3000.608133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.608133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.382831 (E_RNA) where: Base-Base interactions energy: -2051.280 where: short stacking energy: -852.192 Base-Backbone interact. energy: -4.969 local terms energy: -947.134100 where: bonds (distance) C4'-P energy: -168.946 bonds (distance) P-C4' energy: -183.213 flat angles C4'-P-C4' energy: -205.543 flat angles P-C4'-P energy: -127.916 tors. eta vs tors. theta energy: -261.516 Dist. restrs. and SS energy: 2.775 (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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2902.436662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.436662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.218079 (E_RNA) where: Base-Base interactions energy: -1955.950 where: short stacking energy: -827.309 Base-Backbone interact. energy: -3.933 local terms energy: -946.335431 where: bonds (distance) C4'-P energy: -160.186 bonds (distance) P-C4' energy: -180.363 flat angles C4'-P-C4' energy: -193.097 flat angles P-C4'-P energy: -146.035 tors. eta vs tors. theta energy: -266.653 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2723.639834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.521110 (E_RNA) where: Base-Base interactions energy: -1859.674 where: short stacking energy: -788.919 Base-Backbone interact. energy: -3.722 local terms energy: -867.125691 where: bonds (distance) C4'-P energy: -172.160 bonds (distance) P-C4' energy: -149.041 flat angles C4'-P-C4' energy: -178.767 flat angles P-C4'-P energy: -128.871 tors. eta vs tors. theta energy: -238.287 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2615.703483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.703483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.802664 (E_RNA) where: Base-Base interactions energy: -1776.582 where: short stacking energy: -714.328 Base-Backbone interact. energy: -1.795 local terms energy: -842.425482 where: bonds (distance) C4'-P energy: -153.819 bonds (distance) P-C4' energy: -170.282 flat angles C4'-P-C4' energy: -198.743 flat angles P-C4'-P energy: -111.650 tors. eta vs tors. theta energy: -207.932 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2441.003865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.003865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.407815 (E_RNA) where: Base-Base interactions energy: -1644.872 where: short stacking energy: -676.103 Base-Backbone interact. energy: -0.174 local terms energy: -800.361776 where: bonds (distance) C4'-P energy: -143.377 bonds (distance) P-C4' energy: -173.299 flat angles C4'-P-C4' energy: -168.613 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -214.677 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2179.736577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.736577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.813286 (E_RNA) where: Base-Base interactions energy: -1455.863 where: short stacking energy: -544.279 Base-Backbone interact. energy: 0.020 local terms energy: -736.970206 where: bonds (distance) C4'-P energy: -144.690 bonds (distance) P-C4' energy: -159.722 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -109.653 tors. eta vs tors. theta energy: -162.061 Dist. restrs. and SS energy: 13.077 (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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2087.635243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.635243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.979305 (E_RNA) where: Base-Base interactions energy: -1453.638 where: short stacking energy: -606.570 Base-Backbone interact. energy: -2.868 local terms energy: -658.472654 where: bonds (distance) C4'-P energy: -122.698 bonds (distance) P-C4' energy: -153.133 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -168.907 Dist. restrs. and SS energy: 27.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -2027.032442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.032442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.871109 (E_RNA) where: Base-Base interactions energy: -1402.242 where: short stacking energy: -542.400 Base-Backbone interact. energy: 3.505 local terms energy: -645.133651 where: bonds (distance) C4'-P energy: -122.899 bonds (distance) P-C4' energy: -145.446 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -84.406 tors. eta vs tors. theta energy: -136.887 Dist. restrs. and SS energy: 16.839 (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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -3273.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.575280 (E_RNA) where: Base-Base interactions energy: -2247.817 where: short stacking energy: -915.668 Base-Backbone interact. energy: -1.651 local terms energy: -1028.108141 where: bonds (distance) C4'-P energy: -186.906 bonds (distance) P-C4' energy: -192.828 flat angles C4'-P-C4' energy: -207.839 flat angles P-C4'-P energy: -142.195 tors. eta vs tors. theta energy: -298.340 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -3113.244014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.244014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.530120 (E_RNA) where: Base-Base interactions energy: -2137.357 where: short stacking energy: -877.925 Base-Backbone interact. energy: -7.001 local terms energy: -973.172206 where: bonds (distance) C4'-P energy: -168.039 bonds (distance) P-C4' energy: -186.756 flat angles C4'-P-C4' energy: -200.132 flat angles P-C4'-P energy: -135.030 tors. eta vs tors. theta energy: -283.214 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -3035.865761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.865761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.408209 (E_RNA) where: Base-Base interactions energy: -2108.975 where: short stacking energy: -865.604 Base-Backbone interact. energy: -4.771 local terms energy: -928.662809 where: bonds (distance) C4'-P energy: -177.902 bonds (distance) P-C4' energy: -173.255 flat angles C4'-P-C4' energy: -196.047 flat angles P-C4'-P energy: -127.088 tors. eta vs tors. theta energy: -254.372 Dist. restrs. and SS energy: 6.542 (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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2929.785763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.785763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.396028 (E_RNA) where: Base-Base interactions energy: -2024.994 where: short stacking energy: -849.817 Base-Backbone interact. energy: -3.735 local terms energy: -904.667181 where: bonds (distance) C4'-P energy: -163.091 bonds (distance) P-C4' energy: -156.034 flat angles C4'-P-C4' energy: -192.472 flat angles P-C4'-P energy: -118.759 tors. eta vs tors. theta energy: -274.311 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2757.501834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.150020 (E_RNA) where: Base-Base interactions energy: -1870.622 where: short stacking energy: -781.863 Base-Backbone interact. energy: -2.622 local terms energy: -895.906301 where: bonds (distance) C4'-P energy: -191.888 bonds (distance) P-C4' energy: -171.499 flat angles C4'-P-C4' energy: -162.383 flat angles P-C4'-P energy: -125.206 tors. eta vs tors. theta energy: -244.930 Dist. restrs. and SS energy: 11.648 (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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2583.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.492495 (E_RNA) where: Base-Base interactions energy: -1746.735 where: short stacking energy: -730.067 Base-Backbone interact. energy: -2.117 local terms energy: -840.640318 where: bonds (distance) C4'-P energy: -145.963 bonds (distance) P-C4' energy: -171.750 flat angles C4'-P-C4' energy: -179.476 flat angles P-C4'-P energy: -111.203 tors. eta vs tors. theta energy: -232.249 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2505.502811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.502811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.136353 (E_RNA) where: Base-Base interactions energy: -1694.575 where: short stacking energy: -705.658 Base-Backbone interact. energy: -3.817 local terms energy: -813.744307 where: bonds (distance) C4'-P energy: -162.483 bonds (distance) P-C4' energy: -145.652 flat angles C4'-P-C4' energy: -185.908 flat angles P-C4'-P energy: -97.569 tors. eta vs tors. theta energy: -222.132 Dist. restrs. and SS energy: 6.634 (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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2262.801643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.655717 (E_RNA) where: Base-Base interactions energy: -1550.625 where: short stacking energy: -643.530 Base-Backbone interact. energy: -1.746 local terms energy: -721.284412 where: bonds (distance) C4'-P energy: -132.116 bonds (distance) P-C4' energy: -128.180 flat angles C4'-P-C4' energy: -172.992 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -188.678 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2098.370864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.370864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.214810 (E_RNA) where: Base-Base interactions energy: -1446.800 where: short stacking energy: -616.815 Base-Backbone interact. energy: -3.974 local terms energy: -670.440568 where: bonds (distance) C4'-P energy: -109.760 bonds (distance) P-C4' energy: -132.565 flat angles C4'-P-C4' energy: -145.721 flat angles P-C4'-P energy: -94.606 tors. eta vs tors. theta energy: -187.789 Dist. restrs. and SS energy: 22.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1943.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.161918 (E_RNA) where: Base-Base interactions energy: -1348.395 where: short stacking energy: -541.945 Base-Backbone interact. energy: 6.286 local terms energy: -619.052869 where: bonds (distance) C4'-P energy: -114.740 bonds (distance) P-C4' energy: -144.693 flat angles C4'-P-C4' energy: -127.769 flat angles P-C4'-P energy: -94.669 tors. eta vs tors. theta energy: -137.182 Dist. restrs. and SS energy: 17.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -3290.531865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.531865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3294.781678 (E_RNA) where: Base-Base interactions energy: -2274.524 where: short stacking energy: -917.902 Base-Backbone interact. energy: -1.459 local terms energy: -1018.797836 where: bonds (distance) C4'-P energy: -187.642 bonds (distance) P-C4' energy: -189.545 flat angles C4'-P-C4' energy: -195.181 flat angles P-C4'-P energy: -146.826 tors. eta vs tors. theta energy: -299.604 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -3123.255424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.255424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.103982 (E_RNA) where: Base-Base interactions energy: -2154.520 where: short stacking energy: -875.105 Base-Backbone interact. energy: -5.999 local terms energy: -968.584842 where: bonds (distance) C4'-P energy: -191.318 bonds (distance) P-C4' energy: -165.636 flat angles C4'-P-C4' energy: -200.850 flat angles P-C4'-P energy: -139.548 tors. eta vs tors. theta energy: -271.233 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -3062.858258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.858258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.312789 (E_RNA) where: Base-Base interactions energy: -2135.028 where: short stacking energy: -854.451 Base-Backbone interact. energy: -7.216 local terms energy: -923.068555 where: bonds (distance) C4'-P energy: -167.890 bonds (distance) P-C4' energy: -171.176 flat angles C4'-P-C4' energy: -195.112 flat angles P-C4'-P energy: -128.421 tors. eta vs tors. theta energy: -260.469 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2890.095388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.950018 (E_RNA) where: Base-Base interactions energy: -1943.818 where: short stacking energy: -818.424 Base-Backbone interact. energy: -3.886 local terms energy: -946.246429 where: bonds (distance) C4'-P energy: -157.940 bonds (distance) P-C4' energy: -190.512 flat angles C4'-P-C4' energy: -197.636 flat angles P-C4'-P energy: -141.823 tors. eta vs tors. theta energy: -258.335 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2719.260971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.260971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.473647 (E_RNA) where: Base-Base interactions energy: -1873.006 where: short stacking energy: -786.698 Base-Backbone interact. energy: -2.080 local terms energy: -849.387572 where: bonds (distance) C4'-P energy: -141.775 bonds (distance) P-C4' energy: -157.569 flat angles C4'-P-C4' energy: -184.396 flat angles P-C4'-P energy: -128.578 tors. eta vs tors. theta energy: -237.069 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2636.113543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.113543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.762882 (E_RNA) where: Base-Base interactions energy: -1769.197 where: short stacking energy: -735.750 Base-Backbone interact. energy: -4.438 local terms energy: -869.127809 where: bonds (distance) C4'-P energy: -143.503 bonds (distance) P-C4' energy: -165.905 flat angles C4'-P-C4' energy: -198.504 flat angles P-C4'-P energy: -130.968 tors. eta vs tors. theta energy: -230.248 Dist. restrs. and SS energy: 6.649 (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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2504.548792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.548792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.585064 (E_RNA) where: Base-Base interactions energy: -1720.860 where: short stacking energy: -740.101 Base-Backbone interact. energy: -1.211 local terms energy: -787.514620 where: bonds (distance) C4'-P energy: -160.514 bonds (distance) P-C4' energy: -153.458 flat angles C4'-P-C4' energy: -145.338 flat angles P-C4'-P energy: -102.468 tors. eta vs tors. theta energy: -225.736 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2260.440430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.440430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.405243 (E_RNA) where: Base-Base interactions energy: -1528.296 where: short stacking energy: -622.456 Base-Backbone interact. energy: 3.342 local terms energy: -747.451916 where: bonds (distance) C4'-P energy: -140.372 bonds (distance) P-C4' energy: -156.955 flat angles C4'-P-C4' energy: -169.815 flat angles P-C4'-P energy: -96.714 tors. eta vs tors. theta energy: -183.597 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2085.342417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.342417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.927300 (E_RNA) where: Base-Base interactions energy: -1384.615 where: short stacking energy: -563.323 Base-Backbone interact. energy: -1.109 local terms energy: -719.203352 where: bonds (distance) C4'-P energy: -151.849 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -159.838 flat angles P-C4'-P energy: -105.652 tors. eta vs tors. theta energy: -170.771 Dist. restrs. and SS energy: 19.585 (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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1933.929113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.929113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.992521 (E_RNA) where: Base-Base interactions energy: -1298.626 where: short stacking energy: -506.001 Base-Backbone interact. energy: -4.184 local terms energy: -648.182230 where: bonds (distance) C4'-P energy: -136.047 bonds (distance) P-C4' energy: -145.958 flat angles C4'-P-C4' energy: -142.418 flat angles P-C4'-P energy: -90.048 tors. eta vs tors. theta energy: -133.712 Dist. restrs. and SS energy: 17.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3216.078296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.078296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3220.289227 (E_RNA) where: Base-Base interactions energy: -2216.084 where: short stacking energy: -896.944 Base-Backbone interact. energy: -8.185 local terms energy: -996.020282 where: bonds (distance) C4'-P energy: -191.408 bonds (distance) P-C4' energy: -165.308 flat angles C4'-P-C4' energy: -201.159 flat angles P-C4'-P energy: -143.390 tors. eta vs tors. theta energy: -294.756 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -3201.427937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.427937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.425848 (E_RNA) where: Base-Base interactions energy: -2191.513 where: short stacking energy: -898.075 Base-Backbone interact. energy: -2.747 local terms energy: -1009.165094 where: bonds (distance) C4'-P energy: -191.678 bonds (distance) P-C4' energy: -168.743 flat angles C4'-P-C4' energy: -212.505 flat angles P-C4'-P energy: -149.657 tors. eta vs tors. theta energy: -286.582 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -3045.627245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.627245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.563949 (E_RNA) where: Base-Base interactions energy: -2104.984 where: short stacking energy: -866.200 Base-Backbone interact. energy: -5.501 local terms energy: -938.078852 where: bonds (distance) C4'-P energy: -164.062 bonds (distance) P-C4' energy: -155.054 flat angles C4'-P-C4' energy: -211.138 flat angles P-C4'-P energy: -133.088 tors. eta vs tors. theta energy: -274.736 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2875.307330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.307330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.132864 (E_RNA) where: Base-Base interactions energy: -1992.557 where: short stacking energy: -841.279 Base-Backbone interact. energy: -1.738 local terms energy: -884.837622 where: bonds (distance) C4'-P energy: -167.633 bonds (distance) P-C4' energy: -152.282 flat angles C4'-P-C4' energy: -178.122 flat angles P-C4'-P energy: -126.031 tors. eta vs tors. theta energy: -260.770 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2790.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.221549 (E_RNA) where: Base-Base interactions energy: -1946.605 where: short stacking energy: -804.333 Base-Backbone interact. energy: -5.136 local terms energy: -842.480642 where: bonds (distance) C4'-P energy: -148.079 bonds (distance) P-C4' energy: -139.676 flat angles C4'-P-C4' energy: -172.970 flat angles P-C4'-P energy: -138.420 tors. eta vs tors. theta energy: -243.336 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2610.414781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.414781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.597272 (E_RNA) where: Base-Base interactions energy: -1786.959 where: short stacking energy: -727.455 Base-Backbone interact. energy: -1.842 local terms energy: -829.796001 where: bonds (distance) C4'-P energy: -155.345 bonds (distance) P-C4' energy: -165.598 flat angles C4'-P-C4' energy: -185.419 flat angles P-C4'-P energy: -112.378 tors. eta vs tors. theta energy: -211.055 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2499.775477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.775477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.916996 (E_RNA) where: Base-Base interactions energy: -1742.507 where: short stacking energy: -714.416 Base-Backbone interact. energy: 0.262 local terms energy: -761.672040 where: bonds (distance) C4'-P energy: -162.124 bonds (distance) P-C4' energy: -129.647 flat angles C4'-P-C4' energy: -164.906 flat angles P-C4'-P energy: -102.134 tors. eta vs tors. theta energy: -202.861 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2285.904516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.904516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.514813 (E_RNA) where: Base-Base interactions energy: -1527.909 where: short stacking energy: -631.830 Base-Backbone interact. energy: -0.345 local terms energy: -765.261245 where: bonds (distance) C4'-P energy: -153.566 bonds (distance) P-C4' energy: -145.102 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -113.451 tors. eta vs tors. theta energy: -195.930 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2155.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.793922 (E_RNA) where: Base-Base interactions energy: -1477.360 where: short stacking energy: -578.094 Base-Backbone interact. energy: 0.078 local terms energy: -686.511873 where: bonds (distance) C4'-P energy: -117.770 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -161.286 flat angles P-C4'-P energy: -107.819 tors. eta vs tors. theta energy: -155.763 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -2002.268872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.268872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.981702 (E_RNA) where: Base-Base interactions energy: -1389.139 where: short stacking energy: -547.207 Base-Backbone interact. energy: 6.539 local terms energy: -633.382196 where: bonds (distance) C4'-P energy: -125.859 bonds (distance) P-C4' energy: -135.544 flat angles C4'-P-C4' energy: -158.157 flat angles P-C4'-P energy: -88.460 tors. eta vs tors. theta energy: -125.362 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -3240.291331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.291331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3243.263921 (E_RNA) where: Base-Base interactions energy: -2266.302 where: short stacking energy: -905.842 Base-Backbone interact. energy: -0.984 local terms energy: -975.977554 where: bonds (distance) C4'-P energy: -168.939 bonds (distance) P-C4' energy: -183.067 flat angles C4'-P-C4' energy: -206.265 flat angles P-C4'-P energy: -136.844 tors. eta vs tors. theta energy: -280.861 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -3172.794646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.794646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.498056 (E_RNA) where: Base-Base interactions energy: -2188.619 where: short stacking energy: -888.200 Base-Backbone interact. energy: -2.228 local terms energy: -985.650609 where: bonds (distance) C4'-P energy: -176.763 bonds (distance) P-C4' energy: -177.534 flat angles C4'-P-C4' energy: -208.471 flat angles P-C4'-P energy: -139.212 tors. eta vs tors. theta energy: -283.671 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2958.315465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.315465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.634966 (E_RNA) where: Base-Base interactions energy: -2019.210 where: short stacking energy: -827.593 Base-Backbone interact. energy: -2.662 local terms energy: -940.762065 where: bonds (distance) C4'-P energy: -172.189 bonds (distance) P-C4' energy: -177.987 flat angles C4'-P-C4' energy: -200.143 flat angles P-C4'-P energy: -128.870 tors. eta vs tors. theta energy: -261.573 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2847.222677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.222677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.622232 (E_RNA) where: Base-Base interactions energy: -1927.625 where: short stacking energy: -831.762 Base-Backbone interact. energy: -2.467 local terms energy: -922.530483 where: bonds (distance) C4'-P energy: -159.147 bonds (distance) P-C4' energy: -177.712 flat angles C4'-P-C4' energy: -193.936 flat angles P-C4'-P energy: -135.907 tors. eta vs tors. theta energy: -255.827 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2688.664855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.664855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.866734 (E_RNA) where: Base-Base interactions energy: -1873.634 where: short stacking energy: -790.381 Base-Backbone interact. energy: -1.956 local terms energy: -818.277038 where: bonds (distance) C4'-P energy: -157.678 bonds (distance) P-C4' energy: -146.609 flat angles C4'-P-C4' energy: -178.399 flat angles P-C4'-P energy: -115.274 tors. eta vs tors. theta energy: -220.317 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2604.969817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.969817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.335643 (E_RNA) where: Base-Base interactions energy: -1772.176 where: short stacking energy: -740.470 Base-Backbone interact. energy: -0.053 local terms energy: -837.106393 where: bonds (distance) C4'-P energy: -153.489 bonds (distance) P-C4' energy: -149.114 flat angles C4'-P-C4' energy: -195.575 flat angles P-C4'-P energy: -108.364 tors. eta vs tors. theta energy: -230.564 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2526.946623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.946623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.845243 (E_RNA) where: Base-Base interactions energy: -1740.083 where: short stacking energy: -721.689 Base-Backbone interact. energy: -3.881 local terms energy: -789.881142 where: bonds (distance) C4'-P energy: -150.468 bonds (distance) P-C4' energy: -141.266 flat angles C4'-P-C4' energy: -160.679 flat angles P-C4'-P energy: -116.756 tors. eta vs tors. theta energy: -220.712 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2262.471988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.471988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.832911 (E_RNA) where: Base-Base interactions energy: -1560.195 where: short stacking energy: -615.414 Base-Backbone interact. energy: -2.433 local terms energy: -713.204786 where: bonds (distance) C4'-P energy: -129.639 bonds (distance) P-C4' energy: -166.927 flat angles C4'-P-C4' energy: -142.782 flat angles P-C4'-P energy: -100.489 tors. eta vs tors. theta energy: -173.368 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2121.601782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.107466 (E_RNA) where: Base-Base interactions energy: -1465.383 where: short stacking energy: -603.537 Base-Backbone interact. energy: 5.247 local terms energy: -676.971898 where: bonds (distance) C4'-P energy: -123.311 bonds (distance) P-C4' energy: -136.858 flat angles C4'-P-C4' energy: -152.008 flat angles P-C4'-P energy: -101.492 tors. eta vs tors. theta energy: -163.304 Dist. restrs. and SS energy: 15.506 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1966.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.272562 (E_RNA) where: Base-Base interactions energy: -1351.255 where: short stacking energy: -540.039 Base-Backbone interact. energy: -2.819 local terms energy: -643.198094 where: bonds (distance) C4'-P energy: -124.762 bonds (distance) P-C4' energy: -143.828 flat angles C4'-P-C4' energy: -162.359 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -149.410 Dist. restrs. and SS energy: 31.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3232.700032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.700032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.120297 (E_RNA) where: Base-Base interactions energy: -2230.917 where: short stacking energy: -904.225 Base-Backbone interact. energy: -1.669 local terms energy: -1004.534871 where: bonds (distance) C4'-P energy: -180.744 bonds (distance) P-C4' energy: -186.095 flat angles C4'-P-C4' energy: -212.479 flat angles P-C4'-P energy: -142.393 tors. eta vs tors. theta energy: -282.824 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -3166.506824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.506824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.291407 (E_RNA) where: Base-Base interactions energy: -2191.427 where: short stacking energy: -933.987 Base-Backbone interact. energy: -4.189 local terms energy: -974.675001 where: bonds (distance) C4'-P energy: -190.328 bonds (distance) P-C4' energy: -150.100 flat angles C4'-P-C4' energy: -210.330 flat angles P-C4'-P energy: -144.035 tors. eta vs tors. theta energy: -279.882 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -3017.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.870290 (E_RNA) where: Base-Base interactions energy: -2101.139 where: short stacking energy: -861.431 Base-Backbone interact. energy: -3.787 local terms energy: -915.943788 where: bonds (distance) C4'-P energy: -146.531 bonds (distance) P-C4' energy: -153.563 flat angles C4'-P-C4' energy: -202.954 flat angles P-C4'-P energy: -133.054 tors. eta vs tors. theta energy: -279.841 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2889.109650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.109650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.810058 (E_RNA) where: Base-Base interactions energy: -2017.799 where: short stacking energy: -812.253 Base-Backbone interact. energy: 5.604 local terms energy: -881.615171 where: bonds (distance) C4'-P energy: -141.036 bonds (distance) P-C4' energy: -174.135 flat angles C4'-P-C4' energy: -181.796 flat angles P-C4'-P energy: -124.698 tors. eta vs tors. theta energy: -259.950 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2676.202077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.202077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.571412 (E_RNA) where: Base-Base interactions energy: -1811.795 where: short stacking energy: -758.396 Base-Backbone interact. energy: -3.451 local terms energy: -868.325828 where: bonds (distance) C4'-P energy: -161.540 bonds (distance) P-C4' energy: -161.445 flat angles C4'-P-C4' energy: -186.870 flat angles P-C4'-P energy: -126.148 tors. eta vs tors. theta energy: -232.323 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2566.001619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.001619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.833943 (E_RNA) where: Base-Base interactions energy: -1765.705 where: short stacking energy: -756.308 Base-Backbone interact. energy: -4.938 local terms energy: -802.191254 where: bonds (distance) C4'-P energy: -128.316 bonds (distance) P-C4' energy: -160.903 flat angles C4'-P-C4' energy: -174.959 flat angles P-C4'-P energy: -122.195 tors. eta vs tors. theta energy: -215.818 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2467.107896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.107896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.229588 (E_RNA) where: Base-Base interactions energy: -1651.631 where: short stacking energy: -714.146 Base-Backbone interact. energy: -1.542 local terms energy: -817.056357 where: bonds (distance) C4'-P energy: -155.820 bonds (distance) P-C4' energy: -154.398 flat angles C4'-P-C4' energy: -178.683 flat angles P-C4'-P energy: -115.257 tors. eta vs tors. theta energy: -212.898 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2278.537719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.537719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.917029 (E_RNA) where: Base-Base interactions energy: -1565.933 where: short stacking energy: -655.965 Base-Backbone interact. energy: -4.397 local terms energy: -725.586968 where: bonds (distance) C4'-P energy: -146.410 bonds (distance) P-C4' energy: -132.867 flat angles C4'-P-C4' energy: -144.055 flat angles P-C4'-P energy: -114.360 tors. eta vs tors. theta energy: -187.894 Dist. restrs. and SS energy: 17.379 (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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2092.242429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.242429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.125037 (E_RNA) where: Base-Base interactions energy: -1391.718 where: short stacking energy: -564.535 Base-Backbone interact. energy: 0.850 local terms energy: -719.257492 where: bonds (distance) C4'-P energy: -133.162 bonds (distance) P-C4' energy: -140.965 flat angles C4'-P-C4' energy: -169.855 flat angles P-C4'-P energy: -106.273 tors. eta vs tors. theta energy: -169.003 Dist. restrs. and SS energy: 17.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -2013.600585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.600585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.512415 (E_RNA) where: Base-Base interactions energy: -1359.194 where: short stacking energy: -547.638 Base-Backbone interact. energy: 3.615 local terms energy: -674.933439 where: bonds (distance) C4'-P energy: -158.843 bonds (distance) P-C4' energy: -149.076 flat angles C4'-P-C4' energy: -139.652 flat angles P-C4'-P energy: -82.185 tors. eta vs tors. theta energy: -145.177 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3195.271562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3195.271562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.620993 (E_RNA) where: Base-Base interactions energy: -2213.920 where: short stacking energy: -877.199 Base-Backbone interact. energy: -3.999 local terms energy: -981.701945 where: bonds (distance) C4'-P energy: -193.962 bonds (distance) P-C4' energy: -171.980 flat angles C4'-P-C4' energy: -210.754 flat angles P-C4'-P energy: -138.372 tors. eta vs tors. theta energy: -266.634 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -3186.225992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.225992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.103639 (E_RNA) where: Base-Base interactions energy: -2216.248 where: short stacking energy: -926.050 Base-Backbone interact. energy: -6.321 local terms energy: -966.535335 where: bonds (distance) C4'-P energy: -158.971 bonds (distance) P-C4' energy: -180.666 flat angles C4'-P-C4' energy: -200.629 flat angles P-C4'-P energy: -141.676 tors. eta vs tors. theta energy: -284.593 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -3068.693813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.789652 (E_RNA) where: Base-Base interactions energy: -2121.600 where: short stacking energy: -880.585 Base-Backbone interact. energy: -2.582 local terms energy: -947.608315 where: bonds (distance) C4'-P energy: -178.966 bonds (distance) P-C4' energy: -162.922 flat angles C4'-P-C4' energy: -190.610 flat angles P-C4'-P energy: -146.401 tors. eta vs tors. theta energy: -268.708 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2902.480670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.480670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.187023 (E_RNA) where: Base-Base interactions energy: -1970.370 where: short stacking energy: -806.153 Base-Backbone interact. energy: -0.495 local terms energy: -934.321297 where: bonds (distance) C4'-P energy: -169.452 bonds (distance) P-C4' energy: -174.004 flat angles C4'-P-C4' energy: -204.829 flat angles P-C4'-P energy: -123.696 tors. eta vs tors. theta energy: -262.340 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2698.157900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.157900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.872183 (E_RNA) where: Base-Base interactions energy: -1857.106 where: short stacking energy: -766.254 Base-Backbone interact. energy: -2.854 local terms energy: -845.912492 where: bonds (distance) C4'-P energy: -152.090 bonds (distance) P-C4' energy: -173.102 flat angles C4'-P-C4' energy: -168.035 flat angles P-C4'-P energy: -117.197 tors. eta vs tors. theta energy: -235.489 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2607.318354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.318354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.850597 (E_RNA) where: Base-Base interactions energy: -1767.319 where: short stacking energy: -735.659 Base-Backbone interact. energy: -2.473 local terms energy: -841.058959 where: bonds (distance) C4'-P energy: -155.893 bonds (distance) P-C4' energy: -152.116 flat angles C4'-P-C4' energy: -184.471 flat angles P-C4'-P energy: -110.768 tors. eta vs tors. theta energy: -237.811 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2431.906892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.906892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.648935 (E_RNA) where: Base-Base interactions energy: -1648.411 where: short stacking energy: -661.203 Base-Backbone interact. energy: 1.751 local terms energy: -792.989847 where: bonds (distance) C4'-P energy: -161.140 bonds (distance) P-C4' energy: -135.294 flat angles C4'-P-C4' energy: -179.974 flat angles P-C4'-P energy: -112.285 tors. eta vs tors. theta energy: -204.295 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2275.774093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.774093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.299883 (E_RNA) where: Base-Base interactions energy: -1554.306 where: short stacking energy: -640.044 Base-Backbone interact. energy: 3.646 local terms energy: -743.639665 where: bonds (distance) C4'-P energy: -136.405 bonds (distance) P-C4' energy: -148.132 flat angles C4'-P-C4' energy: -167.603 flat angles P-C4'-P energy: -109.348 tors. eta vs tors. theta energy: -182.152 Dist. restrs. and SS energy: 18.526 (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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2071.720882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.720882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.647841 (E_RNA) where: Base-Base interactions energy: -1388.638 where: short stacking energy: -553.283 Base-Backbone interact. energy: 8.133 local terms energy: -703.142669 where: bonds (distance) C4'-P energy: -163.400 bonds (distance) P-C4' energy: -148.609 flat angles C4'-P-C4' energy: -152.737 flat angles P-C4'-P energy: -92.986 tors. eta vs tors. theta energy: -145.411 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -2017.117986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.117986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.629660 (E_RNA) where: Base-Base interactions energy: -1362.220 where: short stacking energy: -551.456 Base-Backbone interact. energy: 2.693 local terms energy: -679.102092 where: bonds (distance) C4'-P energy: -149.435 bonds (distance) P-C4' energy: -137.974 flat angles C4'-P-C4' energy: -147.397 flat angles P-C4'-P energy: -96.775 tors. eta vs tors. theta energy: -147.521 Dist. restrs. and SS energy: 21.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -3235.571806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.571806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.822136 (E_RNA) where: Base-Base interactions energy: -2277.112 where: short stacking energy: -922.412 Base-Backbone interact. energy: -5.566 local terms energy: -956.144446 where: bonds (distance) C4'-P energy: -168.704 bonds (distance) P-C4' energy: -181.037 flat angles C4'-P-C4' energy: -210.491 flat angles P-C4'-P energy: -126.041 tors. eta vs tors. theta energy: -269.871 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -3156.956700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.956700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.683258 (E_RNA) where: Base-Base interactions energy: -2186.993 where: short stacking energy: -890.403 Base-Backbone interact. energy: -4.373 local terms energy: -970.317249 where: bonds (distance) C4'-P energy: -167.978 bonds (distance) P-C4' energy: -172.541 flat angles C4'-P-C4' energy: -198.777 flat angles P-C4'-P energy: -146.748 tors. eta vs tors. theta energy: -284.273 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -3048.202580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.202580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.483112 (E_RNA) where: Base-Base interactions energy: -2118.087 where: short stacking energy: -823.626 Base-Backbone interact. energy: -4.910 local terms energy: -928.485933 where: bonds (distance) C4'-P energy: -163.334 bonds (distance) P-C4' energy: -173.043 flat angles C4'-P-C4' energy: -195.672 flat angles P-C4'-P energy: -132.357 tors. eta vs tors. theta energy: -264.080 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2901.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.959779 (E_RNA) where: Base-Base interactions energy: -2009.440 where: short stacking energy: -846.334 Base-Backbone interact. energy: -2.730 local terms energy: -891.789494 where: bonds (distance) C4'-P energy: -156.794 bonds (distance) P-C4' energy: -158.403 flat angles C4'-P-C4' energy: -191.724 flat angles P-C4'-P energy: -133.787 tors. eta vs tors. theta energy: -251.082 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2744.715070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.715070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.611341 (E_RNA) where: Base-Base interactions energy: -1897.708 where: short stacking energy: -794.526 Base-Backbone interact. energy: -3.525 local terms energy: -848.378183 where: bonds (distance) C4'-P energy: -148.179 bonds (distance) P-C4' energy: -157.568 flat angles C4'-P-C4' energy: -188.473 flat angles P-C4'-P energy: -115.111 tors. eta vs tors. theta energy: -239.047 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2598.492720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.492720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.158135 (E_RNA) where: Base-Base interactions energy: -1782.556 where: short stacking energy: -725.514 Base-Backbone interact. energy: -1.343 local terms energy: -818.259046 where: bonds (distance) C4'-P energy: -147.337 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -185.299 flat angles P-C4'-P energy: -114.302 tors. eta vs tors. theta energy: -227.200 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2445.037883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.037883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.831459 (E_RNA) where: Base-Base interactions energy: -1652.934 where: short stacking energy: -689.960 Base-Backbone interact. energy: -2.141 local terms energy: -797.757065 where: bonds (distance) C4'-P energy: -151.653 bonds (distance) P-C4' energy: -153.231 flat angles C4'-P-C4' energy: -167.843 flat angles P-C4'-P energy: -113.297 tors. eta vs tors. theta energy: -211.734 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2341.107389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.107389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.625315 (E_RNA) where: Base-Base interactions energy: -1589.384 where: short stacking energy: -665.784 Base-Backbone interact. energy: 2.247 local terms energy: -763.488576 where: bonds (distance) C4'-P energy: -156.113 bonds (distance) P-C4' energy: -144.177 flat angles C4'-P-C4' energy: -182.140 flat angles P-C4'-P energy: -85.631 tors. eta vs tors. theta energy: -195.428 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2133.530101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.530101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.609847 (E_RNA) where: Base-Base interactions energy: -1479.370 where: short stacking energy: -596.043 Base-Backbone interact. energy: 2.571 local terms energy: -670.810307 where: bonds (distance) C4'-P energy: -150.870 bonds (distance) P-C4' energy: -128.101 flat angles C4'-P-C4' energy: -145.491 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -153.008 Dist. restrs. and SS energy: 14.080 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2012.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.040775 (E_RNA) where: Base-Base interactions energy: -1358.423 where: short stacking energy: -542.452 Base-Backbone interact. energy: 0.719 local terms energy: -673.336991 where: bonds (distance) C4'-P energy: -112.775 bonds (distance) P-C4' energy: -167.470 flat angles C4'-P-C4' energy: -151.996 flat angles P-C4'-P energy: -87.719 tors. eta vs tors. theta energy: -153.377 Dist. restrs. and SS energy: 19.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3230.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.417770 (E_RNA) where: Base-Base interactions energy: -2278.239 where: short stacking energy: -904.706 Base-Backbone interact. energy: 6.567 local terms energy: -963.745627 where: bonds (distance) C4'-P energy: -175.597 bonds (distance) P-C4' energy: -165.456 flat angles C4'-P-C4' energy: -207.269 flat angles P-C4'-P energy: -134.767 tors. eta vs tors. theta energy: -280.656 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -3179.558697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.558697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.952560 (E_RNA) where: Base-Base interactions energy: -2198.097 where: short stacking energy: -851.597 Base-Backbone interact. energy: -2.244 local terms energy: -982.612064 where: bonds (distance) C4'-P energy: -181.902 bonds (distance) P-C4' energy: -168.555 flat angles C4'-P-C4' energy: -212.436 flat angles P-C4'-P energy: -144.528 tors. eta vs tors. theta energy: -275.192 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -3020.706190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.706190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.980893 (E_RNA) where: Base-Base interactions energy: -2058.530 where: short stacking energy: -826.777 Base-Backbone interact. energy: -0.166 local terms energy: -964.285700 where: bonds (distance) C4'-P energy: -173.065 bonds (distance) P-C4' energy: -171.577 flat angles C4'-P-C4' energy: -192.490 flat angles P-C4'-P energy: -147.662 tors. eta vs tors. theta energy: -279.491 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2908.259141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.259141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.526634 (E_RNA) where: Base-Base interactions energy: -1984.532 where: short stacking energy: -829.227 Base-Backbone interact. energy: -0.793 local terms energy: -927.201434 where: bonds (distance) C4'-P energy: -174.180 bonds (distance) P-C4' energy: -155.717 flat angles C4'-P-C4' energy: -191.300 flat angles P-C4'-P energy: -141.413 tors. eta vs tors. theta energy: -264.591 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2722.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.130326 (E_RNA) where: Base-Base interactions energy: -1878.604 where: short stacking energy: -773.730 Base-Backbone interact. energy: 4.520 local terms energy: -852.046696 where: bonds (distance) C4'-P energy: -152.094 bonds (distance) P-C4' energy: -162.679 flat angles C4'-P-C4' energy: -193.023 flat angles P-C4'-P energy: -109.574 tors. eta vs tors. theta energy: -234.677 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2569.445016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.445016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.023365 (E_RNA) where: Base-Base interactions energy: -1722.838 where: short stacking energy: -727.291 Base-Backbone interact. energy: -1.358 local terms energy: -851.827388 where: bonds (distance) C4'-P energy: -153.727 bonds (distance) P-C4' energy: -169.522 flat angles C4'-P-C4' energy: -196.034 flat angles P-C4'-P energy: -107.715 tors. eta vs tors. theta energy: -224.830 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2438.646603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.646603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.191873 (E_RNA) where: Base-Base interactions energy: -1619.727 where: short stacking energy: -686.807 Base-Backbone interact. energy: -0.315 local terms energy: -828.149584 where: bonds (distance) C4'-P energy: -153.159 bonds (distance) P-C4' energy: -164.886 flat angles C4'-P-C4' energy: -185.152 flat angles P-C4'-P energy: -109.069 tors. eta vs tors. theta energy: -215.883 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2273.652179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.652179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.608131 (E_RNA) where: Base-Base interactions energy: -1562.580 where: short stacking energy: -623.532 Base-Backbone interact. energy: 5.656 local terms energy: -730.684654 where: bonds (distance) C4'-P energy: -152.674 bonds (distance) P-C4' energy: -146.278 flat angles C4'-P-C4' energy: -158.726 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -179.048 Dist. restrs. and SS energy: 13.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2118.789756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.789756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.617475 (E_RNA) where: Base-Base interactions energy: -1435.142 where: short stacking energy: -583.662 Base-Backbone interact. energy: 12.637 local terms energy: -711.112075 where: bonds (distance) C4'-P energy: -139.518 bonds (distance) P-C4' energy: -151.654 flat angles C4'-P-C4' energy: -147.356 flat angles P-C4'-P energy: -106.096 tors. eta vs tors. theta energy: -166.488 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1988.878666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.878666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.685479 (E_RNA) where: Base-Base interactions energy: -1365.496 where: short stacking energy: -553.966 Base-Backbone interact. energy: -2.241 local terms energy: -644.948224 where: bonds (distance) C4'-P energy: -146.179 bonds (distance) P-C4' energy: -132.391 flat angles C4'-P-C4' energy: -150.257 flat angles P-C4'-P energy: -82.587 tors. eta vs tors. theta energy: -133.533 Dist. restrs. and SS energy: 23.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3232.976470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.976470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.176896 (E_RNA) where: Base-Base interactions energy: -2257.662 where: short stacking energy: -901.613 Base-Backbone interact. energy: 7.918 local terms energy: -986.432809 where: bonds (distance) C4'-P energy: -188.548 bonds (distance) P-C4' energy: -169.548 flat angles C4'-P-C4' energy: -200.581 flat angles P-C4'-P energy: -141.218 tors. eta vs tors. theta energy: -286.537 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -3173.840338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3173.840338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.957686 (E_RNA) where: Base-Base interactions energy: -2194.111 where: short stacking energy: -891.097 Base-Backbone interact. energy: -6.044 local terms energy: -976.802916 where: bonds (distance) C4'-P energy: -187.792 bonds (distance) P-C4' energy: -161.519 flat angles C4'-P-C4' energy: -215.069 flat angles P-C4'-P energy: -138.223 tors. eta vs tors. theta energy: -274.199 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -3030.841356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.841356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.300163 (E_RNA) where: Base-Base interactions energy: -2118.747 where: short stacking energy: -857.917 Base-Backbone interact. energy: 0.610 local terms energy: -917.163105 where: bonds (distance) C4'-P energy: -173.292 bonds (distance) P-C4' energy: -171.838 flat angles C4'-P-C4' energy: -185.532 flat angles P-C4'-P energy: -124.797 tors. eta vs tors. theta energy: -261.705 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2851.599877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.599877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.330007 (E_RNA) where: Base-Base interactions energy: -1974.198 where: short stacking energy: -816.654 Base-Backbone interact. energy: -3.124 local terms energy: -878.008006 where: bonds (distance) C4'-P energy: -142.456 bonds (distance) P-C4' energy: -165.455 flat angles C4'-P-C4' energy: -184.612 flat angles P-C4'-P energy: -139.824 tors. eta vs tors. theta energy: -245.660 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2748.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.936075 (E_RNA) where: Base-Base interactions energy: -1898.707 where: short stacking energy: -786.796 Base-Backbone interact. energy: 4.799 local terms energy: -859.027845 where: bonds (distance) C4'-P energy: -152.868 bonds (distance) P-C4' energy: -157.484 flat angles C4'-P-C4' energy: -171.495 flat angles P-C4'-P energy: -113.994 tors. eta vs tors. theta energy: -263.188 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2561.870406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.427010 (E_RNA) where: Base-Base interactions energy: -1754.833 where: short stacking energy: -740.061 Base-Backbone interact. energy: 0.849 local terms energy: -812.442818 where: bonds (distance) C4'-P energy: -154.359 bonds (distance) P-C4' energy: -158.733 flat angles C4'-P-C4' energy: -173.657 flat angles P-C4'-P energy: -103.020 tors. eta vs tors. theta energy: -222.674 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2495.822174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.822174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.558283 (E_RNA) where: Base-Base interactions energy: -1694.666 where: short stacking energy: -685.975 Base-Backbone interact. energy: -0.178 local terms energy: -805.714725 where: bonds (distance) C4'-P energy: -130.662 bonds (distance) P-C4' energy: -153.076 flat angles C4'-P-C4' energy: -173.823 flat angles P-C4'-P energy: -122.294 tors. eta vs tors. theta energy: -225.860 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2263.178399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.178399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.971240 (E_RNA) where: Base-Base interactions energy: -1511.477 where: short stacking energy: -619.389 Base-Backbone interact. energy: 0.438 local terms energy: -771.932377 where: bonds (distance) C4'-P energy: -152.770 bonds (distance) P-C4' energy: -154.256 flat angles C4'-P-C4' energy: -182.378 flat angles P-C4'-P energy: -97.406 tors. eta vs tors. theta energy: -185.122 Dist. restrs. and SS energy: 19.793 (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: 234 Temperature: 1.300000 Total energy: -2125.134080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.134080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.583693 (E_RNA) where: Base-Base interactions energy: -1437.698 where: short stacking energy: -564.405 Base-Backbone interact. energy: -3.769 local terms energy: -697.116578 where: bonds (distance) C4'-P energy: -133.208 bonds (distance) P-C4' energy: -159.340 flat angles C4'-P-C4' energy: -155.790 flat angles P-C4'-P energy: -98.176 tors. eta vs tors. theta energy: -150.603 Dist. restrs. and SS energy: 13.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1900.185791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.185791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.486529 (E_RNA) where: Base-Base interactions energy: -1282.644 where: short stacking energy: -503.308 Base-Backbone interact. energy: -0.334 local terms energy: -635.509092 where: bonds (distance) C4'-P energy: -132.115 bonds (distance) P-C4' energy: -143.825 flat angles C4'-P-C4' energy: -156.371 flat angles P-C4'-P energy: -93.631 tors. eta vs tors. theta energy: -109.566 Dist. restrs. and SS energy: 18.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3253.222707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.222707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.666766 (E_RNA) where: Base-Base interactions energy: -2264.183 where: short stacking energy: -918.315 Base-Backbone interact. energy: -3.147 local terms energy: -989.336671 where: bonds (distance) C4'-P energy: -190.007 bonds (distance) P-C4' energy: -177.246 flat angles C4'-P-C4' energy: -205.659 flat angles P-C4'-P energy: -129.997 tors. eta vs tors. theta energy: -286.428 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -3176.850425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.850425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.736051 (E_RNA) where: Base-Base interactions energy: -2205.308 where: short stacking energy: -908.989 Base-Backbone interact. energy: -3.492 local terms energy: -970.936640 where: bonds (distance) C4'-P energy: -162.646 bonds (distance) P-C4' energy: -185.053 flat angles C4'-P-C4' energy: -198.218 flat angles P-C4'-P energy: -138.530 tors. eta vs tors. theta energy: -286.490 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -3062.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.157922 (E_RNA) where: Base-Base interactions energy: -2124.255 where: short stacking energy: -851.265 Base-Backbone interact. energy: -1.243 local terms energy: -940.660635 where: bonds (distance) C4'-P energy: -171.232 bonds (distance) P-C4' energy: -166.428 flat angles C4'-P-C4' energy: -196.680 flat angles P-C4'-P energy: -127.599 tors. eta vs tors. theta energy: -278.722 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2845.405073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.405073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.135281 (E_RNA) where: Base-Base interactions energy: -1925.637 where: short stacking energy: -783.605 Base-Backbone interact. energy: -2.257 local terms energy: -921.241653 where: bonds (distance) C4'-P energy: -163.972 bonds (distance) P-C4' energy: -177.207 flat angles C4'-P-C4' energy: -193.882 flat angles P-C4'-P energy: -121.262 tors. eta vs tors. theta energy: -264.918 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2705.280748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.280748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.724115 (E_RNA) where: Base-Base interactions energy: -1849.517 where: short stacking energy: -754.689 Base-Backbone interact. energy: -3.850 local terms energy: -857.356654 where: bonds (distance) C4'-P energy: -161.409 bonds (distance) P-C4' energy: -160.857 flat angles C4'-P-C4' energy: -173.456 flat angles P-C4'-P energy: -114.404 tors. eta vs tors. theta energy: -247.231 Dist. restrs. and SS energy: 5.443 (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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2517.798908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.798908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.034804 (E_RNA) where: Base-Base interactions energy: -1716.154 where: short stacking energy: -707.586 Base-Backbone interact. energy: 1.083 local terms energy: -806.963753 where: bonds (distance) C4'-P energy: -151.256 bonds (distance) P-C4' energy: -150.371 flat angles C4'-P-C4' energy: -176.774 flat angles P-C4'-P energy: -117.795 tors. eta vs tors. theta energy: -210.768 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2462.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.928662 (E_RNA) where: Base-Base interactions energy: -1677.041 where: short stacking energy: -682.330 Base-Backbone interact. energy: -2.177 local terms energy: -784.710564 where: bonds (distance) C4'-P energy: -115.921 bonds (distance) P-C4' energy: -175.941 flat angles C4'-P-C4' energy: -162.455 flat angles P-C4'-P energy: -121.600 tors. eta vs tors. theta energy: -208.794 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2198.354938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.354938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.390302 (E_RNA) where: Base-Base interactions energy: -1530.249 where: short stacking energy: -575.994 Base-Backbone interact. energy: 7.532 local terms energy: -693.672801 where: bonds (distance) C4'-P energy: -164.446 bonds (distance) P-C4' energy: -139.156 flat angles C4'-P-C4' energy: -160.501 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -164.235 Dist. restrs. and SS energy: 18.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2164.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.348098 (E_RNA) where: Base-Base interactions energy: -1471.630 where: short stacking energy: -587.279 Base-Backbone interact. energy: -1.950 local terms energy: -701.767777 where: bonds (distance) C4'-P energy: -134.312 bonds (distance) P-C4' energy: -139.621 flat angles C4'-P-C4' energy: -153.283 flat angles P-C4'-P energy: -109.723 tors. eta vs tors. theta energy: -164.829 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -2008.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.410617 (E_RNA) where: Base-Base interactions energy: -1369.262 where: short stacking energy: -538.734 Base-Backbone interact. energy: 6.033 local terms energy: -656.182200 where: bonds (distance) C4'-P energy: -129.057 bonds (distance) P-C4' energy: -155.793 flat angles C4'-P-C4' energy: -136.632 flat angles P-C4'-P energy: -89.254 tors. eta vs tors. theta energy: -145.447 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3244.316389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.316389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.535838 (E_RNA) where: Base-Base interactions energy: -2264.192 where: short stacking energy: -901.246 Base-Backbone interact. energy: -3.673 local terms energy: -980.670537 where: bonds (distance) C4'-P energy: -170.139 bonds (distance) P-C4' energy: -187.095 flat angles C4'-P-C4' energy: -211.624 flat angles P-C4'-P energy: -132.973 tors. eta vs tors. theta energy: -278.840 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -3144.998699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.998699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.481857 (E_RNA) where: Base-Base interactions energy: -2176.675 where: short stacking energy: -909.114 Base-Backbone interact. energy: -2.591 local terms energy: -969.216108 where: bonds (distance) C4'-P energy: -182.051 bonds (distance) P-C4' energy: -177.817 flat angles C4'-P-C4' energy: -207.457 flat angles P-C4'-P energy: -121.899 tors. eta vs tors. theta energy: -279.993 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -3025.592486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.592486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.744083 (E_RNA) where: Base-Base interactions energy: -2078.338 where: short stacking energy: -889.274 Base-Backbone interact. energy: -5.671 local terms energy: -946.735145 where: bonds (distance) C4'-P energy: -167.763 bonds (distance) P-C4' energy: -169.251 flat angles C4'-P-C4' energy: -198.433 flat angles P-C4'-P energy: -135.655 tors. eta vs tors. theta energy: -275.633 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2849.448227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.448227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.087731 (E_RNA) where: Base-Base interactions energy: -1965.351 where: short stacking energy: -821.605 Base-Backbone interact. energy: 4.913 local terms energy: -893.650195 where: bonds (distance) C4'-P energy: -181.658 bonds (distance) P-C4' energy: -142.821 flat angles C4'-P-C4' energy: -193.338 flat angles P-C4'-P energy: -125.131 tors. eta vs tors. theta energy: -250.702 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2704.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.042410 (E_RNA) where: Base-Base interactions energy: -1859.150 where: short stacking energy: -746.344 Base-Backbone interact. energy: -3.868 local terms energy: -846.024736 where: bonds (distance) C4'-P energy: -161.931 bonds (distance) P-C4' energy: -156.220 flat angles C4'-P-C4' energy: -175.567 flat angles P-C4'-P energy: -119.308 tors. eta vs tors. theta energy: -232.999 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2525.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.076176 (E_RNA) where: Base-Base interactions energy: -1720.191 where: short stacking energy: -709.997 Base-Backbone interact. energy: -2.319 local terms energy: -807.566194 where: bonds (distance) C4'-P energy: -139.919 bonds (distance) P-C4' energy: -146.296 flat angles C4'-P-C4' energy: -185.853 flat angles P-C4'-P energy: -116.541 tors. eta vs tors. theta energy: -218.957 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2477.559753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.559753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.239951 (E_RNA) where: Base-Base interactions energy: -1664.638 where: short stacking energy: -684.510 Base-Backbone interact. energy: -1.809 local terms energy: -817.792402 where: bonds (distance) C4'-P energy: -176.485 bonds (distance) P-C4' energy: -142.044 flat angles C4'-P-C4' energy: -173.906 flat angles P-C4'-P energy: -109.252 tors. eta vs tors. theta energy: -216.105 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2241.784189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.784189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.175648 (E_RNA) where: Base-Base interactions energy: -1523.678 where: short stacking energy: -618.445 Base-Backbone interact. energy: -1.783 local terms energy: -732.714471 where: bonds (distance) C4'-P energy: -141.806 bonds (distance) P-C4' energy: -151.468 flat angles C4'-P-C4' energy: -161.229 flat angles P-C4'-P energy: -102.511 tors. eta vs tors. theta energy: -175.700 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2166.498685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.498685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.799465 (E_RNA) where: Base-Base interactions energy: -1477.668 where: short stacking energy: -583.928 Base-Backbone interact. energy: -4.747 local terms energy: -697.385277 where: bonds (distance) C4'-P energy: -139.457 bonds (distance) P-C4' energy: -140.896 flat angles C4'-P-C4' energy: -153.352 flat angles P-C4'-P energy: -107.971 tors. eta vs tors. theta energy: -155.709 Dist. restrs. and SS energy: 13.301 (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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1975.053337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.053337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.899289 (E_RNA) where: Base-Base interactions energy: -1322.422 where: short stacking energy: -518.920 Base-Backbone interact. energy: 5.879 local terms energy: -689.356553 where: bonds (distance) C4'-P energy: -127.348 bonds (distance) P-C4' energy: -151.716 flat angles C4'-P-C4' energy: -161.758 flat angles P-C4'-P energy: -95.861 tors. eta vs tors. theta energy: -152.674 Dist. restrs. and SS energy: 30.846 (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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3232.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.954574 (E_RNA) where: Base-Base interactions energy: -2257.467 where: short stacking energy: -893.897 Base-Backbone interact. energy: -0.395 local terms energy: -981.092487 where: bonds (distance) C4'-P energy: -180.270 bonds (distance) P-C4' energy: -182.541 flat angles C4'-P-C4' energy: -195.074 flat angles P-C4'-P energy: -134.172 tors. eta vs tors. theta energy: -289.035 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -3134.985937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.985937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.888906 (E_RNA) where: Base-Base interactions energy: -2170.240 where: short stacking energy: -895.907 Base-Backbone interact. energy: -2.707 local terms energy: -964.941132 where: bonds (distance) C4'-P energy: -166.143 bonds (distance) P-C4' energy: -190.530 flat angles C4'-P-C4' energy: -189.044 flat angles P-C4'-P energy: -143.760 tors. eta vs tors. theta energy: -275.464 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -3036.507514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.507514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.789194 (E_RNA) where: Base-Base interactions energy: -2072.286 where: short stacking energy: -883.437 Base-Backbone interact. energy: -3.256 local terms energy: -965.247076 where: bonds (distance) C4'-P energy: -170.954 bonds (distance) P-C4' energy: -174.812 flat angles C4'-P-C4' energy: -200.922 flat angles P-C4'-P energy: -138.971 tors. eta vs tors. theta energy: -279.588 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2808.357513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.357513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.057451 (E_RNA) where: Base-Base interactions energy: -1919.408 where: short stacking energy: -795.272 Base-Backbone interact. energy: -1.826 local terms energy: -892.824014 where: bonds (distance) C4'-P energy: -158.459 bonds (distance) P-C4' energy: -159.937 flat angles C4'-P-C4' energy: -198.276 flat angles P-C4'-P energy: -132.061 tors. eta vs tors. theta energy: -244.091 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2848.289947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.570862 (E_RNA) where: Base-Base interactions energy: -1982.313 where: short stacking energy: -832.078 Base-Backbone interact. energy: 8.132 local terms energy: -878.389236 where: bonds (distance) C4'-P energy: -156.120 bonds (distance) P-C4' energy: -147.032 flat angles C4'-P-C4' energy: -188.717 flat angles P-C4'-P energy: -130.825 tors. eta vs tors. theta energy: -255.696 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2538.665893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.665893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.262031 (E_RNA) where: Base-Base interactions energy: -1761.409 where: short stacking energy: -702.015 Base-Backbone interact. energy: 0.308 local terms energy: -787.161143 where: bonds (distance) C4'-P energy: -146.966 bonds (distance) P-C4' energy: -159.552 flat angles C4'-P-C4' energy: -178.142 flat angles P-C4'-P energy: -93.031 tors. eta vs tors. theta energy: -209.469 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2477.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.307999 (E_RNA) where: Base-Base interactions energy: -1702.338 where: short stacking energy: -700.039 Base-Backbone interact. energy: -3.658 local terms energy: -775.311927 where: bonds (distance) C4'-P energy: -155.259 bonds (distance) P-C4' energy: -131.326 flat angles C4'-P-C4' energy: -162.736 flat angles P-C4'-P energy: -115.640 tors. eta vs tors. theta energy: -210.351 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2258.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.827110 (E_RNA) where: Base-Base interactions energy: -1521.027 where: short stacking energy: -629.050 Base-Backbone interact. energy: -2.031 local terms energy: -758.768986 where: bonds (distance) C4'-P energy: -134.746 bonds (distance) P-C4' energy: -151.821 flat angles C4'-P-C4' energy: -160.390 flat angles P-C4'-P energy: -118.402 tors. eta vs tors. theta energy: -193.410 Dist. restrs. and SS energy: 23.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2150.872678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.872678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.579250 (E_RNA) where: Base-Base interactions energy: -1468.413 where: short stacking energy: -590.935 Base-Backbone interact. energy: -2.257 local terms energy: -693.909135 where: bonds (distance) C4'-P energy: -148.177 bonds (distance) P-C4' energy: -147.427 flat angles C4'-P-C4' energy: -140.337 flat angles P-C4'-P energy: -87.052 tors. eta vs tors. theta energy: -170.917 Dist. restrs. and SS energy: 13.707 (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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -2046.062810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.062810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.148116 (E_RNA) where: Base-Base interactions energy: -1384.907 where: short stacking energy: -564.063 Base-Backbone interact. energy: 5.670 local terms energy: -686.911645 where: bonds (distance) C4'-P energy: -130.303 bonds (distance) P-C4' energy: -143.659 flat angles C4'-P-C4' energy: -162.446 flat angles P-C4'-P energy: -101.770 tors. eta vs tors. theta energy: -148.734 Dist. restrs. and SS energy: 20.085 (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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -3203.424211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.424211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3205.925626 (E_RNA) where: Base-Base interactions energy: -2209.548 where: short stacking energy: -901.082 Base-Backbone interact. energy: -4.857 local terms energy: -991.521001 where: bonds (distance) C4'-P energy: -172.643 bonds (distance) P-C4' energy: -169.298 flat angles C4'-P-C4' energy: -215.701 flat angles P-C4'-P energy: -149.824 tors. eta vs tors. theta energy: -284.055 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -3161.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.913579 (E_RNA) where: Base-Base interactions energy: -2202.145 where: short stacking energy: -879.683 Base-Backbone interact. energy: -1.533 local terms energy: -962.235502 where: bonds (distance) C4'-P energy: -152.369 bonds (distance) P-C4' energy: -184.244 flat angles C4'-P-C4' energy: -209.744 flat angles P-C4'-P energy: -140.424 tors. eta vs tors. theta energy: -275.455 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -3054.029928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.029928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.653703 (E_RNA) where: Base-Base interactions energy: -2098.305 where: short stacking energy: -854.155 Base-Backbone interact. energy: -5.014 local terms energy: -956.334117 where: bonds (distance) C4'-P energy: -174.740 bonds (distance) P-C4' energy: -162.380 flat angles C4'-P-C4' energy: -201.805 flat angles P-C4'-P energy: -138.094 tors. eta vs tors. theta energy: -279.315 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2838.543905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.543905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.099744 (E_RNA) where: Base-Base interactions energy: -1930.125 where: short stacking energy: -779.796 Base-Backbone interact. energy: -3.106 local terms energy: -907.868665 where: bonds (distance) C4'-P energy: -174.409 bonds (distance) P-C4' energy: -176.659 flat angles C4'-P-C4' energy: -189.609 flat angles P-C4'-P energy: -119.033 tors. eta vs tors. theta energy: -248.159 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2817.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.648956 (E_RNA) where: Base-Base interactions energy: -1941.499 where: short stacking energy: -792.496 Base-Backbone interact. energy: 0.091 local terms energy: -880.240905 where: bonds (distance) C4'-P energy: -154.137 bonds (distance) P-C4' energy: -160.477 flat angles C4'-P-C4' energy: -190.125 flat angles P-C4'-P energy: -114.352 tors. eta vs tors. theta energy: -261.150 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2562.958192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.958192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.292675 (E_RNA) where: Base-Base interactions energy: -1747.542 where: short stacking energy: -726.265 Base-Backbone interact. energy: 4.070 local terms energy: -826.820434 where: bonds (distance) C4'-P energy: -155.338 bonds (distance) P-C4' energy: -153.584 flat angles C4'-P-C4' energy: -179.525 flat angles P-C4'-P energy: -116.685 tors. eta vs tors. theta energy: -221.689 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2453.856623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.856623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.322957 (E_RNA) where: Base-Base interactions energy: -1651.156 where: short stacking energy: -673.524 Base-Backbone interact. energy: -1.782 local terms energy: -808.384650 where: bonds (distance) C4'-P energy: -124.025 bonds (distance) P-C4' energy: -160.141 flat angles C4'-P-C4' energy: -173.306 flat angles P-C4'-P energy: -128.510 tors. eta vs tors. theta energy: -222.404 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2188.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.568498 (E_RNA) where: Base-Base interactions energy: -1467.583 where: short stacking energy: -584.920 Base-Backbone interact. energy: -7.245 local terms energy: -727.740029 where: bonds (distance) C4'-P energy: -162.473 bonds (distance) P-C4' energy: -147.863 flat angles C4'-P-C4' energy: -153.208 flat angles P-C4'-P energy: -99.370 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 13.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2168.073281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.073281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.167334 (E_RNA) where: Base-Base interactions energy: -1492.031 where: short stacking energy: -585.044 Base-Backbone interact. energy: -1.144 local terms energy: -685.993027 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -128.546 flat angles C4'-P-C4' energy: -162.843 flat angles P-C4'-P energy: -109.589 tors. eta vs tors. theta energy: -166.393 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -2009.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.196079 (E_RNA) where: Base-Base interactions energy: -1394.223 where: short stacking energy: -556.946 Base-Backbone interact. energy: 3.245 local terms energy: -647.217549 where: bonds (distance) C4'-P energy: -120.576 bonds (distance) P-C4' energy: -147.928 flat angles C4'-P-C4' energy: -131.984 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -146.675 Dist. restrs. and SS energy: 28.379 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3218.113368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.113368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.048074 (E_RNA) where: Base-Base interactions energy: -2220.842 where: short stacking energy: -908.496 Base-Backbone interact. energy: -5.850 local terms energy: -999.355543 where: bonds (distance) C4'-P energy: -173.158 bonds (distance) P-C4' energy: -179.826 flat angles C4'-P-C4' energy: -209.821 flat angles P-C4'-P energy: -152.171 tors. eta vs tors. theta energy: -284.380 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -3147.793371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.793371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.397740 (E_RNA) where: Base-Base interactions energy: -2155.156 where: short stacking energy: -860.969 Base-Backbone interact. energy: -0.568 local terms energy: -995.673780 where: bonds (distance) C4'-P energy: -185.856 bonds (distance) P-C4' energy: -167.052 flat angles C4'-P-C4' energy: -213.778 flat angles P-C4'-P energy: -157.606 tors. eta vs tors. theta energy: -271.382 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -3066.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.905999 (E_RNA) where: Base-Base interactions energy: -2152.601 where: short stacking energy: -878.785 Base-Backbone interact. energy: -3.140 local terms energy: -913.165330 where: bonds (distance) C4'-P energy: -192.058 bonds (distance) P-C4' energy: -148.644 flat angles C4'-P-C4' energy: -186.715 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -271.745 Dist. restrs. and SS energy: 2.563 (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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2862.514902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.680300 (E_RNA) where: Base-Base interactions energy: -1963.692 where: short stacking energy: -800.328 Base-Backbone interact. energy: -2.385 local terms energy: -901.603396 where: bonds (distance) C4'-P energy: -178.447 bonds (distance) P-C4' energy: -148.596 flat angles C4'-P-C4' energy: -194.099 flat angles P-C4'-P energy: -118.320 tors. eta vs tors. theta energy: -262.141 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2739.630206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.296505 (E_RNA) where: Base-Base interactions energy: -1904.906 where: short stacking energy: -788.867 Base-Backbone interact. energy: 1.618 local terms energy: -842.008139 where: bonds (distance) C4'-P energy: -156.074 bonds (distance) P-C4' energy: -174.361 flat angles C4'-P-C4' energy: -172.245 flat angles P-C4'-P energy: -103.298 tors. eta vs tors. theta energy: -236.031 Dist. restrs. and SS energy: 5.666 (S_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: 239 Temperature: 1.150000 Total energy: -2593.618629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.618629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.101891 (E_RNA) where: Base-Base interactions energy: -1781.057 where: short stacking energy: -774.117 Base-Backbone interact. energy: 1.477 local terms energy: -823.521895 where: bonds (distance) C4'-P energy: -144.683 bonds (distance) P-C4' energy: -141.671 flat angles C4'-P-C4' energy: -181.997 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -241.243 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2456.308912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.308912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.755326 (E_RNA) where: Base-Base interactions energy: -1678.770 where: short stacking energy: -718.207 Base-Backbone interact. energy: -0.706 local terms energy: -783.279503 where: bonds (distance) C4'-P energy: -162.358 bonds (distance) P-C4' energy: -140.444 flat angles C4'-P-C4' energy: -156.744 flat angles P-C4'-P energy: -113.868 tors. eta vs tors. theta energy: -209.865 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2228.217778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.217778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.970334 (E_RNA) where: Base-Base interactions energy: -1510.986 where: short stacking energy: -587.131 Base-Backbone interact. energy: 2.427 local terms energy: -729.410414 where: bonds (distance) C4'-P energy: -134.531 bonds (distance) P-C4' energy: -157.088 flat angles C4'-P-C4' energy: -158.974 flat angles P-C4'-P energy: -100.425 tors. eta vs tors. theta energy: -178.392 Dist. restrs. and SS energy: 9.753 (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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2217.530483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.530483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.157170 (E_RNA) where: Base-Base interactions energy: -1518.787 where: short stacking energy: -615.775 Base-Backbone interact. energy: -0.728 local terms energy: -708.641686 where: bonds (distance) C4'-P energy: -150.879 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -139.921 flat angles P-C4'-P energy: -104.003 tors. eta vs tors. theta energy: -185.605 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -2008.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.056605 (E_RNA) where: Base-Base interactions energy: -1364.916 where: short stacking energy: -557.560 Base-Backbone interact. energy: -1.263 local terms energy: -669.878354 where: bonds (distance) C4'-P energy: -134.705 bonds (distance) P-C4' energy: -132.034 flat angles C4'-P-C4' energy: -150.017 flat angles P-C4'-P energy: -90.470 tors. eta vs tors. theta energy: -162.653 Dist. restrs. and SS energy: 27.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -3205.106700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.106700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3212.671124 (E_RNA) where: Base-Base interactions energy: -2228.923 where: short stacking energy: -910.721 Base-Backbone interact. energy: -2.639 local terms energy: -981.108974 where: bonds (distance) C4'-P energy: -164.349 bonds (distance) P-C4' energy: -177.743 flat angles C4'-P-C4' energy: -214.234 flat angles P-C4'-P energy: -147.575 tors. eta vs tors. theta energy: -277.209 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -3155.819644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.819644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.753551 (E_RNA) where: Base-Base interactions energy: -2203.135 where: short stacking energy: -884.300 Base-Backbone interact. energy: -3.900 local terms energy: -952.718402 where: bonds (distance) C4'-P energy: -183.121 bonds (distance) P-C4' energy: -157.696 flat angles C4'-P-C4' energy: -194.615 flat angles P-C4'-P energy: -135.720 tors. eta vs tors. theta energy: -281.566 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -3107.349774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.627034 (E_RNA) where: Base-Base interactions energy: -2142.617 where: short stacking energy: -890.971 Base-Backbone interact. energy: -5.094 local terms energy: -962.915859 where: bonds (distance) C4'-P energy: -163.435 bonds (distance) P-C4' energy: -182.999 flat angles C4'-P-C4' energy: -197.327 flat angles P-C4'-P energy: -139.948 tors. eta vs tors. theta energy: -279.206 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2899.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.624630 (E_RNA) where: Base-Base interactions energy: -2011.657 where: short stacking energy: -859.320 Base-Backbone interact. energy: 2.406 local terms energy: -896.374149 where: bonds (distance) C4'-P energy: -138.710 bonds (distance) P-C4' energy: -176.281 flat angles C4'-P-C4' energy: -191.607 flat angles P-C4'-P energy: -122.910 tors. eta vs tors. theta energy: -266.866 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2771.697432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.697432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.647349 (E_RNA) where: Base-Base interactions energy: -1903.945 where: short stacking energy: -808.477 Base-Backbone interact. energy: -2.888 local terms energy: -869.814236 where: bonds (distance) C4'-P energy: -147.772 bonds (distance) P-C4' energy: -162.041 flat angles C4'-P-C4' energy: -185.911 flat angles P-C4'-P energy: -113.724 tors. eta vs tors. theta energy: -260.367 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2631.995577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.995577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.969129 (E_RNA) where: Base-Base interactions energy: -1775.062 where: short stacking energy: -726.041 Base-Backbone interact. energy: -0.459 local terms energy: -861.448143 where: bonds (distance) C4'-P energy: -174.377 bonds (distance) P-C4' energy: -167.269 flat angles C4'-P-C4' energy: -187.358 flat angles P-C4'-P energy: -117.068 tors. eta vs tors. theta energy: -215.376 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2490.699992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.699992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.815807 (E_RNA) where: Base-Base interactions energy: -1698.124 where: short stacking energy: -703.673 Base-Backbone interact. energy: 1.856 local terms energy: -804.548505 where: bonds (distance) C4'-P energy: -152.273 bonds (distance) P-C4' energy: -161.098 flat angles C4'-P-C4' energy: -182.115 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -217.592 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2206.937389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.937389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.492515 (E_RNA) where: Base-Base interactions energy: -1500.004 where: short stacking energy: -579.202 Base-Backbone interact. energy: -0.258 local terms energy: -714.230339 where: bonds (distance) C4'-P energy: -144.180 bonds (distance) P-C4' energy: -130.347 flat angles C4'-P-C4' energy: -158.407 flat angles P-C4'-P energy: -119.015 tors. eta vs tors. theta energy: -162.282 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2177.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.572834 (E_RNA) where: Base-Base interactions energy: -1519.514 where: short stacking energy: -612.482 Base-Backbone interact. energy: -6.342 local terms energy: -659.717182 where: bonds (distance) C4'-P energy: -130.370 bonds (distance) P-C4' energy: -145.078 flat angles C4'-P-C4' energy: -145.865 flat angles P-C4'-P energy: -68.546 tors. eta vs tors. theta energy: -169.859 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1970.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.424149 (E_RNA) where: Base-Base interactions energy: -1342.066 where: short stacking energy: -548.304 Base-Backbone interact. energy: -1.484 local terms energy: -658.874526 where: bonds (distance) C4'-P energy: -125.207 bonds (distance) P-C4' energy: -138.610 flat angles C4'-P-C4' energy: -156.352 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -141.563 Dist. restrs. and SS energy: 31.871 (S_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: 241 Temperature: 0.900000 Total energy: -3215.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3215.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3217.956023 (E_RNA) where: Base-Base interactions energy: -2203.808 where: short stacking energy: -916.095 Base-Backbone interact. energy: 1.438 local terms energy: -1015.585111 where: bonds (distance) C4'-P energy: -184.114 bonds (distance) P-C4' energy: -200.098 flat angles C4'-P-C4' energy: -203.812 flat angles P-C4'-P energy: -147.262 tors. eta vs tors. theta energy: -280.298 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -3182.678506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.678506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.708517 (E_RNA) where: Base-Base interactions energy: -2206.353 where: short stacking energy: -882.599 Base-Backbone interact. energy: -2.864 local terms energy: -977.491303 where: bonds (distance) C4'-P energy: -182.029 bonds (distance) P-C4' energy: -164.408 flat angles C4'-P-C4' energy: -213.306 flat angles P-C4'-P energy: -136.283 tors. eta vs tors. theta energy: -281.465 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -3077.963079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.963079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.974575 (E_RNA) where: Base-Base interactions energy: -2135.866 where: short stacking energy: -874.740 Base-Backbone interact. energy: -0.955 local terms energy: -944.153734 where: bonds (distance) C4'-P energy: -170.295 bonds (distance) P-C4' energy: -174.296 flat angles C4'-P-C4' energy: -197.361 flat angles P-C4'-P energy: -127.947 tors. eta vs tors. theta energy: -274.255 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2929.131898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.131898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.604548 (E_RNA) where: Base-Base interactions energy: -2023.264 where: short stacking energy: -853.913 Base-Backbone interact. energy: -3.944 local terms energy: -907.396794 where: bonds (distance) C4'-P energy: -157.031 bonds (distance) P-C4' energy: -160.006 flat angles C4'-P-C4' energy: -188.632 flat angles P-C4'-P energy: -133.136 tors. eta vs tors. theta energy: -268.591 Dist. restrs. and SS energy: 5.473 (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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2784.100228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.100228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.197969 (E_RNA) where: Base-Base interactions energy: -1899.198 where: short stacking energy: -780.509 Base-Backbone interact. energy: -4.523 local terms energy: -884.477518 where: bonds (distance) C4'-P energy: -146.777 bonds (distance) P-C4' energy: -181.649 flat angles C4'-P-C4' energy: -193.007 flat angles P-C4'-P energy: -99.664 tors. eta vs tors. theta energy: -263.379 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2685.337729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.337729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.429791 (E_RNA) where: Base-Base interactions energy: -1827.990 where: short stacking energy: -734.769 Base-Backbone interact. energy: -3.560 local terms energy: -858.879915 where: bonds (distance) C4'-P energy: -152.108 bonds (distance) P-C4' energy: -154.067 flat angles C4'-P-C4' energy: -185.744 flat angles P-C4'-P energy: -131.811 tors. eta vs tors. theta energy: -235.150 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2521.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.199021 (E_RNA) where: Base-Base interactions energy: -1724.385 where: short stacking energy: -673.116 Base-Backbone interact. energy: -1.298 local terms energy: -800.516599 where: bonds (distance) C4'-P energy: -166.081 bonds (distance) P-C4' energy: -144.877 flat angles C4'-P-C4' energy: -169.077 flat angles P-C4'-P energy: -102.428 tors. eta vs tors. theta energy: -218.055 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2318.103234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.103234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.847534 (E_RNA) where: Base-Base interactions energy: -1591.866 where: short stacking energy: -618.369 Base-Backbone interact. energy: -1.226 local terms energy: -729.755777 where: bonds (distance) C4'-P energy: -147.982 bonds (distance) P-C4' energy: -146.545 flat angles C4'-P-C4' energy: -149.635 flat angles P-C4'-P energy: -98.774 tors. eta vs tors. theta energy: -186.820 Dist. restrs. and SS energy: 4.744 (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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2091.516913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.516913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.494433 (E_RNA) where: Base-Base interactions energy: -1448.784 where: short stacking energy: -577.836 Base-Backbone interact. energy: -1.566 local terms energy: -661.144577 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -143.573 flat angles C4'-P-C4' energy: -145.944 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -159.522 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1933.841811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.841811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.956687 (E_RNA) where: Base-Base interactions energy: -1307.141 where: short stacking energy: -581.884 Base-Backbone interact. energy: 4.731 local terms energy: -660.546834 where: bonds (distance) C4'-P energy: -117.703 bonds (distance) P-C4' energy: -147.901 flat angles C4'-P-C4' energy: -150.999 flat angles P-C4'-P energy: -92.489 tors. eta vs tors. theta energy: -151.454 Dist. restrs. and SS energy: 29.115 (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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -3234.138574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.138574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.385335 (E_RNA) where: Base-Base interactions energy: -2222.810 where: short stacking energy: -909.982 Base-Backbone interact. energy: -0.442 local terms energy: -1019.134056 where: bonds (distance) C4'-P energy: -196.733 bonds (distance) P-C4' energy: -176.719 flat angles C4'-P-C4' energy: -207.853 flat angles P-C4'-P energy: -149.853 tors. eta vs tors. theta energy: -287.976 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -3174.301948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.301948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.516196 (E_RNA) where: Base-Base interactions energy: -2223.975 where: short stacking energy: -892.066 Base-Backbone interact. energy: -2.519 local terms energy: -951.022629 where: bonds (distance) C4'-P energy: -171.879 bonds (distance) P-C4' energy: -176.030 flat angles C4'-P-C4' energy: -196.262 flat angles P-C4'-P energy: -125.650 tors. eta vs tors. theta energy: -281.202 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -3054.960444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.960444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.080772 (E_RNA) where: Base-Base interactions energy: -2119.914 where: short stacking energy: -851.607 Base-Backbone interact. energy: -3.708 local terms energy: -933.458193 where: bonds (distance) C4'-P energy: -186.384 bonds (distance) P-C4' energy: -160.363 flat angles C4'-P-C4' energy: -192.382 flat angles P-C4'-P energy: -125.372 tors. eta vs tors. theta energy: -268.957 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2944.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.133350 (E_RNA) where: Base-Base interactions energy: -2023.578 where: short stacking energy: -830.847 Base-Backbone interact. energy: 7.520 local terms energy: -933.075413 where: bonds (distance) C4'-P energy: -181.359 bonds (distance) P-C4' energy: -168.672 flat angles C4'-P-C4' energy: -189.700 flat angles P-C4'-P energy: -120.320 tors. eta vs tors. theta energy: -273.025 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2774.136503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.136503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.302931 (E_RNA) where: Base-Base interactions energy: -1904.227 where: short stacking energy: -818.229 Base-Backbone interact. energy: 1.464 local terms energy: -878.540525 where: bonds (distance) C4'-P energy: -174.948 bonds (distance) P-C4' energy: -171.775 flat angles C4'-P-C4' energy: -172.438 flat angles P-C4'-P energy: -115.441 tors. eta vs tors. theta energy: -243.939 Dist. restrs. and SS energy: 7.166 (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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2709.315761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.315761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.844404 (E_RNA) where: Base-Base interactions energy: -1837.210 where: short stacking energy: -777.741 Base-Backbone interact. energy: -3.539 local terms energy: -872.096055 where: bonds (distance) C4'-P energy: -155.377 bonds (distance) P-C4' energy: -140.231 flat angles C4'-P-C4' energy: -204.436 flat angles P-C4'-P energy: -122.011 tors. eta vs tors. theta energy: -250.040 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2407.269535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.269535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.865624 (E_RNA) where: Base-Base interactions energy: -1625.278 where: short stacking energy: -657.659 Base-Backbone interact. energy: -0.907 local terms energy: -786.680756 where: bonds (distance) C4'-P energy: -153.939 bonds (distance) P-C4' energy: -150.147 flat angles C4'-P-C4' energy: -183.939 flat angles P-C4'-P energy: -106.333 tors. eta vs tors. theta energy: -192.324 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2298.277388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.277388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.688087 (E_RNA) where: Base-Base interactions energy: -1604.590 where: short stacking energy: -629.587 Base-Backbone interact. energy: 0.733 local terms energy: -699.830817 where: bonds (distance) C4'-P energy: -111.420 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -172.973 flat angles P-C4'-P energy: -109.735 tors. eta vs tors. theta energy: -166.518 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2102.407863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.407863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.843759 (E_RNA) where: Base-Base interactions energy: -1442.035 where: short stacking energy: -596.100 Base-Backbone interact. energy: 6.013 local terms energy: -687.821820 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -140.928 flat angles C4'-P-C4' energy: -151.745 flat angles P-C4'-P energy: -101.272 tors. eta vs tors. theta energy: -160.114 Dist. restrs. and SS energy: 21.436 (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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -2064.484074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.484074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.729588 (E_RNA) where: Base-Base interactions energy: -1377.474 where: short stacking energy: -538.205 Base-Backbone interact. energy: -4.417 local terms energy: -701.838788 where: bonds (distance) C4'-P energy: -158.411 bonds (distance) P-C4' energy: -140.332 flat angles C4'-P-C4' energy: -161.652 flat angles P-C4'-P energy: -79.372 tors. eta vs tors. theta energy: -162.073 Dist. restrs. and SS energy: 19.246 (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: 243 Temperature: 0.900000 Total energy: -3259.956689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.956689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.528169 (E_RNA) where: Base-Base interactions energy: -2230.876 where: short stacking energy: -937.585 Base-Backbone interact. energy: 0.574 local terms energy: -1041.226434 where: bonds (distance) C4'-P energy: -197.922 bonds (distance) P-C4' energy: -192.575 flat angles C4'-P-C4' energy: -202.746 flat angles P-C4'-P energy: -154.226 tors. eta vs tors. theta energy: -293.758 Dist. restrs. and SS energy: 11.571 (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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -3149.525292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.525292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.366131 (E_RNA) where: Base-Base interactions energy: -2171.388 where: short stacking energy: -877.310 Base-Backbone interact. energy: 1.020 local terms energy: -983.998297 where: bonds (distance) C4'-P energy: -176.076 bonds (distance) P-C4' energy: -186.877 flat angles C4'-P-C4' energy: -202.681 flat angles P-C4'-P energy: -135.665 tors. eta vs tors. theta energy: -282.699 Dist. restrs. and SS energy: 4.841 (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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -3002.638490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.638490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.888738 (E_RNA) where: Base-Base interactions energy: -2063.422 where: short stacking energy: -860.203 Base-Backbone interact. energy: -2.987 local terms energy: -939.479027 where: bonds (distance) C4'-P energy: -162.028 bonds (distance) P-C4' energy: -174.937 flat angles C4'-P-C4' energy: -200.835 flat angles P-C4'-P energy: -130.893 tors. eta vs tors. theta energy: -270.786 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2912.560601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.560601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.577434 (E_RNA) where: Base-Base interactions energy: -1964.009 where: short stacking energy: -831.002 Base-Backbone interact. energy: -2.301 local terms energy: -952.267688 where: bonds (distance) C4'-P energy: -162.442 bonds (distance) P-C4' energy: -179.332 flat angles C4'-P-C4' energy: -192.215 flat angles P-C4'-P energy: -145.893 tors. eta vs tors. theta energy: -272.386 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2752.897737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.897737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.374036 (E_RNA) where: Base-Base interactions energy: -1908.332 where: short stacking energy: -803.499 Base-Backbone interact. energy: -1.547 local terms energy: -845.494638 where: bonds (distance) C4'-P energy: -164.992 bonds (distance) P-C4' energy: -152.015 flat angles C4'-P-C4' energy: -168.099 flat angles P-C4'-P energy: -116.030 tors. eta vs tors. theta energy: -244.359 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2721.698359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.698359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.342421 (E_RNA) where: Base-Base interactions energy: -1853.229 where: short stacking energy: -760.684 Base-Backbone interact. energy: -2.248 local terms energy: -869.864805 where: bonds (distance) C4'-P energy: -153.882 bonds (distance) P-C4' energy: -170.186 flat angles C4'-P-C4' energy: -178.279 flat angles P-C4'-P energy: -131.715 tors. eta vs tors. theta energy: -235.803 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2439.788356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.788356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.370620 (E_RNA) where: Base-Base interactions energy: -1691.939 where: short stacking energy: -715.166 Base-Backbone interact. energy: 3.580 local terms energy: -755.012039 where: bonds (distance) C4'-P energy: -137.314 bonds (distance) P-C4' energy: -131.649 flat angles C4'-P-C4' energy: -170.302 flat angles P-C4'-P energy: -102.939 tors. eta vs tors. theta energy: -212.808 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2302.465580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.465580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.307236 (E_RNA) where: Base-Base interactions energy: -1558.534 where: short stacking energy: -623.773 Base-Backbone interact. energy: 3.616 local terms energy: -754.389158 where: bonds (distance) C4'-P energy: -156.544 bonds (distance) P-C4' energy: -137.003 flat angles C4'-P-C4' energy: -170.690 flat angles P-C4'-P energy: -101.945 tors. eta vs tors. theta energy: -188.208 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2065.584913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.584913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.628943 (E_RNA) where: Base-Base interactions energy: -1379.755 where: short stacking energy: -539.645 Base-Backbone interact. energy: 4.938 local terms energy: -707.811952 where: bonds (distance) C4'-P energy: -127.000 bonds (distance) P-C4' energy: -157.552 flat angles C4'-P-C4' energy: -167.854 flat angles P-C4'-P energy: -97.188 tors. eta vs tors. theta energy: -158.218 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -2015.052186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.052186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.627435 (E_RNA) where: Base-Base interactions energy: -1370.322 where: short stacking energy: -558.905 Base-Backbone interact. energy: -0.839 local terms energy: -673.466638 where: bonds (distance) C4'-P energy: -135.145 bonds (distance) P-C4' energy: -161.681 flat angles C4'-P-C4' energy: -140.481 flat angles P-C4'-P energy: -76.342 tors. eta vs tors. theta energy: -159.818 Dist. restrs. and SS energy: 29.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -3233.638611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.638611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.020789 (E_RNA) where: Base-Base interactions energy: -2218.839 where: short stacking energy: -922.490 Base-Backbone interact. energy: -4.092 local terms energy: -1013.089981 where: bonds (distance) C4'-P energy: -187.323 bonds (distance) P-C4' energy: -175.408 flat angles C4'-P-C4' energy: -215.230 flat angles P-C4'-P energy: -141.309 tors. eta vs tors. theta energy: -293.820 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -3133.026155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.026155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.972273 (E_RNA) where: Base-Base interactions energy: -2174.730 where: short stacking energy: -885.875 Base-Backbone interact. energy: 2.712 local terms energy: -963.953559 where: bonds (distance) C4'-P energy: -176.323 bonds (distance) P-C4' energy: -175.930 flat angles C4'-P-C4' energy: -206.744 flat angles P-C4'-P energy: -130.822 tors. eta vs tors. theta energy: -274.135 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -3079.084400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.084400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.616175 (E_RNA) where: Base-Base interactions energy: -2138.953 where: short stacking energy: -886.594 Base-Backbone interact. energy: -5.880 local terms energy: -938.782894 where: bonds (distance) C4'-P energy: -150.806 bonds (distance) P-C4' energy: -173.848 flat angles C4'-P-C4' energy: -203.674 flat angles P-C4'-P energy: -132.419 tors. eta vs tors. theta energy: -278.035 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2888.846355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.846355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.519366 (E_RNA) where: Base-Base interactions energy: -1955.186 where: short stacking energy: -814.784 Base-Backbone interact. energy: -4.369 local terms energy: -933.963945 where: bonds (distance) C4'-P energy: -135.664 bonds (distance) P-C4' energy: -177.200 flat angles C4'-P-C4' energy: -211.713 flat angles P-C4'-P energy: -136.926 tors. eta vs tors. theta energy: -272.460 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2780.057319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.057319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.857063 (E_RNA) where: Base-Base interactions energy: -1912.892 where: short stacking energy: -784.679 Base-Backbone interact. energy: 2.287 local terms energy: -873.251396 where: bonds (distance) C4'-P energy: -162.927 bonds (distance) P-C4' energy: -167.816 flat angles C4'-P-C4' energy: -179.983 flat angles P-C4'-P energy: -122.685 tors. eta vs tors. theta energy: -239.840 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2620.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.010220 (E_RNA) where: Base-Base interactions energy: -1805.639 where: short stacking energy: -755.050 Base-Backbone interact. energy: -2.958 local terms energy: -817.412804 where: bonds (distance) C4'-P energy: -132.004 bonds (distance) P-C4' energy: -166.360 flat angles C4'-P-C4' energy: -192.003 flat angles P-C4'-P energy: -96.716 tors. eta vs tors. theta energy: -230.329 Dist. restrs. and SS energy: 5.712 (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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2460.690697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.690697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.174396 (E_RNA) where: Base-Base interactions energy: -1671.195 where: short stacking energy: -662.894 Base-Backbone interact. energy: 4.816 local terms energy: -800.795486 where: bonds (distance) C4'-P energy: -133.476 bonds (distance) P-C4' energy: -160.012 flat angles C4'-P-C4' energy: -186.101 flat angles P-C4'-P energy: -110.885 tors. eta vs tors. theta energy: -210.322 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2317.471816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.471816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.703391 (E_RNA) where: Base-Base interactions energy: -1606.774 where: short stacking energy: -665.276 Base-Backbone interact. energy: 6.745 local terms energy: -722.674321 where: bonds (distance) C4'-P energy: -143.820 bonds (distance) P-C4' energy: -139.057 flat angles C4'-P-C4' energy: -146.950 flat angles P-C4'-P energy: -112.577 tors. eta vs tors. theta energy: -180.270 Dist. restrs. and SS energy: 5.232 (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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2090.115875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.115875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.267682 (E_RNA) where: Base-Base interactions energy: -1393.127 where: short stacking energy: -558.559 Base-Backbone interact. energy: 4.520 local terms energy: -709.661132 where: bonds (distance) C4'-P energy: -151.965 bonds (distance) P-C4' energy: -156.704 flat angles C4'-P-C4' energy: -143.011 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -166.652 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1985.673809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.673809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.507872 (E_RNA) where: Base-Base interactions energy: -1365.588 where: short stacking energy: -534.983 Base-Backbone interact. energy: 5.002 local terms energy: -645.922307 where: bonds (distance) C4'-P energy: -125.141 bonds (distance) P-C4' energy: -143.234 flat angles C4'-P-C4' energy: -144.674 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -147.832 Dist. restrs. and SS energy: 20.834 (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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -3241.957611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.957611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.448778 (E_RNA) where: Base-Base interactions energy: -2211.369 where: short stacking energy: -945.224 Base-Backbone interact. energy: -4.262 local terms energy: -1028.818218 where: bonds (distance) C4'-P energy: -169.653 bonds (distance) P-C4' energy: -188.392 flat angles C4'-P-C4' energy: -222.773 flat angles P-C4'-P energy: -157.390 tors. eta vs tors. theta energy: -290.610 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -3113.432777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.432777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.941977 (E_RNA) where: Base-Base interactions energy: -2132.815 where: short stacking energy: -923.972 Base-Backbone interact. energy: -3.551 local terms energy: -980.575917 where: bonds (distance) C4'-P energy: -180.566 bonds (distance) P-C4' energy: -178.193 flat angles C4'-P-C4' energy: -206.500 flat angles P-C4'-P energy: -135.787 tors. eta vs tors. theta energy: -279.531 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -3097.847468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.847468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.756211 (E_RNA) where: Base-Base interactions energy: -2155.432 where: short stacking energy: -866.947 Base-Backbone interact. energy: -2.680 local terms energy: -944.644281 where: bonds (distance) C4'-P energy: -159.789 bonds (distance) P-C4' energy: -175.024 flat angles C4'-P-C4' energy: -206.778 flat angles P-C4'-P energy: -118.523 tors. eta vs tors. theta energy: -284.531 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2859.782993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.782993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.013671 (E_RNA) where: Base-Base interactions energy: -1970.759 where: short stacking energy: -826.277 Base-Backbone interact. energy: 4.727 local terms energy: -896.981532 where: bonds (distance) C4'-P energy: -163.608 bonds (distance) P-C4' energy: -169.451 flat angles C4'-P-C4' energy: -191.121 flat angles P-C4'-P energy: -111.957 tors. eta vs tors. theta energy: -260.845 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2811.928017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.928017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.420559 (E_RNA) where: Base-Base interactions energy: -1924.374 where: short stacking energy: -808.262 Base-Backbone interact. energy: -2.610 local terms energy: -890.436497 where: bonds (distance) C4'-P energy: -161.304 bonds (distance) P-C4' energy: -171.387 flat angles C4'-P-C4' energy: -185.092 flat angles P-C4'-P energy: -112.060 tors. eta vs tors. theta energy: -260.594 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2651.009066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.009066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.632718 (E_RNA) where: Base-Base interactions energy: -1827.409 where: short stacking energy: -772.278 Base-Backbone interact. energy: -1.213 local terms energy: -828.010669 where: bonds (distance) C4'-P energy: -145.842 bonds (distance) P-C4' energy: -134.872 flat angles C4'-P-C4' energy: -192.260 flat angles P-C4'-P energy: -126.546 tors. eta vs tors. theta energy: -228.491 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2457.007604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.007604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.577431 (E_RNA) where: Base-Base interactions energy: -1677.099 where: short stacking energy: -693.473 Base-Backbone interact. energy: -0.634 local terms energy: -784.844037 where: bonds (distance) C4'-P energy: -129.909 bonds (distance) P-C4' energy: -171.843 flat angles C4'-P-C4' energy: -177.483 flat angles P-C4'-P energy: -103.695 tors. eta vs tors. theta energy: -201.915 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2274.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.620681 (E_RNA) where: Base-Base interactions energy: -1557.474 where: short stacking energy: -641.017 Base-Backbone interact. energy: -0.378 local terms energy: -721.769492 where: bonds (distance) C4'-P energy: -146.459 bonds (distance) P-C4' energy: -144.492 flat angles C4'-P-C4' energy: -167.415 flat angles P-C4'-P energy: -99.210 tors. eta vs tors. theta energy: -164.193 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2132.257970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.257970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.977791 (E_RNA) where: Base-Base interactions energy: -1427.474 where: short stacking energy: -565.335 Base-Backbone interact. energy: 0.644 local terms energy: -720.147440 where: bonds (distance) C4'-P energy: -140.224 bonds (distance) P-C4' energy: -161.750 flat angles C4'-P-C4' energy: -166.916 flat angles P-C4'-P energy: -95.594 tors. eta vs tors. theta energy: -155.664 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1980.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.347920 (E_RNA) where: Base-Base interactions energy: -1348.852 where: short stacking energy: -540.442 Base-Backbone interact. energy: 1.030 local terms energy: -651.526208 where: bonds (distance) C4'-P energy: -131.096 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -150.243 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -145.227 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -3240.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3243.175775 (E_RNA) where: Base-Base interactions energy: -2208.754 where: short stacking energy: -913.221 Base-Backbone interact. energy: -3.443 local terms energy: -1030.978484 where: bonds (distance) C4'-P energy: -191.093 bonds (distance) P-C4' energy: -189.397 flat angles C4'-P-C4' energy: -199.815 flat angles P-C4'-P energy: -154.574 tors. eta vs tors. theta energy: -296.098 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -3130.504983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.504983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.180899 (E_RNA) where: Base-Base interactions energy: -2185.603 where: short stacking energy: -892.502 Base-Backbone interact. energy: -3.332 local terms energy: -945.246197 where: bonds (distance) C4'-P energy: -163.658 bonds (distance) P-C4' energy: -159.659 flat angles C4'-P-C4' energy: -197.739 flat angles P-C4'-P energy: -138.884 tors. eta vs tors. theta energy: -285.306 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -3106.508060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.508060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.965072 (E_RNA) where: Base-Base interactions energy: -2171.186 where: short stacking energy: -883.808 Base-Backbone interact. energy: -1.402 local terms energy: -938.377105 where: bonds (distance) C4'-P energy: -174.593 bonds (distance) P-C4' energy: -161.640 flat angles C4'-P-C4' energy: -204.072 flat angles P-C4'-P energy: -121.854 tors. eta vs tors. theta energy: -276.219 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2860.375828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.375828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.911343 (E_RNA) where: Base-Base interactions energy: -1965.219 where: short stacking energy: -798.629 Base-Backbone interact. energy: -0.072 local terms energy: -898.620564 where: bonds (distance) C4'-P energy: -160.873 bonds (distance) P-C4' energy: -163.568 flat angles C4'-P-C4' energy: -180.893 flat angles P-C4'-P energy: -133.369 tors. eta vs tors. theta energy: -259.918 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2798.238724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.759658 (E_RNA) where: Base-Base interactions energy: -1920.198 where: short stacking energy: -783.608 Base-Backbone interact. energy: -3.215 local terms energy: -879.346162 where: bonds (distance) C4'-P energy: -160.142 bonds (distance) P-C4' energy: -161.717 flat angles C4'-P-C4' energy: -177.711 flat angles P-C4'-P energy: -141.277 tors. eta vs tors. theta energy: -238.500 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2617.942108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.942108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.559268 (E_RNA) where: Base-Base interactions energy: -1770.550 where: short stacking energy: -741.067 Base-Backbone interact. energy: 1.862 local terms energy: -854.871398 where: bonds (distance) C4'-P energy: -152.643 bonds (distance) P-C4' energy: -179.747 flat angles C4'-P-C4' energy: -170.086 flat angles P-C4'-P energy: -113.689 tors. eta vs tors. theta energy: -238.707 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2445.188234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.951177 (E_RNA) where: Base-Base interactions energy: -1650.146 where: short stacking energy: -687.107 Base-Backbone interact. energy: 0.367 local terms energy: -800.171712 where: bonds (distance) C4'-P energy: -149.187 bonds (distance) P-C4' energy: -146.814 flat angles C4'-P-C4' energy: -190.623 flat angles P-C4'-P energy: -105.471 tors. eta vs tors. theta energy: -208.077 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2274.438831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.438831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.671325 (E_RNA) where: Base-Base interactions energy: -1544.962 where: short stacking energy: -574.573 Base-Backbone interact. energy: -0.961 local terms energy: -735.748333 where: bonds (distance) C4'-P energy: -143.530 bonds (distance) P-C4' energy: -139.194 flat angles C4'-P-C4' energy: -163.146 flat angles P-C4'-P energy: -116.663 tors. eta vs tors. theta energy: -173.215 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2122.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.180274 (E_RNA) where: Base-Base interactions energy: -1472.196 where: short stacking energy: -615.039 Base-Backbone interact. energy: 2.009 local terms energy: -670.992900 where: bonds (distance) C4'-P energy: -124.472 bonds (distance) P-C4' energy: -142.537 flat angles C4'-P-C4' energy: -140.839 flat angles P-C4'-P energy: -88.339 tors. eta vs tors. theta energy: -174.807 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1984.116215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.116215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.074110 (E_RNA) where: Base-Base interactions energy: -1345.922 where: short stacking energy: -536.240 Base-Backbone interact. energy: -2.333 local terms energy: -673.819156 where: bonds (distance) C4'-P energy: -150.453 bonds (distance) P-C4' energy: -124.693 flat angles C4'-P-C4' energy: -166.015 flat angles P-C4'-P energy: -86.841 tors. eta vs tors. theta energy: -145.817 Dist. restrs. and SS energy: 37.958 (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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -3259.356989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.356989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.512951 (E_RNA) where: Base-Base interactions energy: -2225.741 where: short stacking energy: -924.435 Base-Backbone interact. energy: -1.036 local terms energy: -1034.735570 where: bonds (distance) C4'-P energy: -184.514 bonds (distance) P-C4' energy: -194.326 flat angles C4'-P-C4' energy: -212.040 flat angles P-C4'-P energy: -149.387 tors. eta vs tors. theta energy: -294.469 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -3159.945147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.945147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.037159 (E_RNA) where: Base-Base interactions energy: -2189.923 where: short stacking energy: -893.921 Base-Backbone interact. energy: 1.454 local terms energy: -975.568455 where: bonds (distance) C4'-P energy: -157.476 bonds (distance) P-C4' energy: -180.803 flat angles C4'-P-C4' energy: -213.482 flat angles P-C4'-P energy: -136.489 tors. eta vs tors. theta energy: -287.319 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -3077.330005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.330005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.784408 (E_RNA) where: Base-Base interactions energy: -2142.178 where: short stacking energy: -874.292 Base-Backbone interact. energy: -3.826 local terms energy: -932.780624 where: bonds (distance) C4'-P energy: -177.381 bonds (distance) P-C4' energy: -160.784 flat angles C4'-P-C4' energy: -190.464 flat angles P-C4'-P energy: -128.893 tors. eta vs tors. theta energy: -275.259 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2905.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.576140 (E_RNA) where: Base-Base interactions energy: -1968.459 where: short stacking energy: -843.041 Base-Backbone interact. energy: -2.235 local terms energy: -938.881768 where: bonds (distance) C4'-P energy: -164.058 bonds (distance) P-C4' energy: -174.459 flat angles C4'-P-C4' energy: -199.147 flat angles P-C4'-P energy: -129.761 tors. eta vs tors. theta energy: -271.457 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2852.442917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.442917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.383739 (E_RNA) where: Base-Base interactions energy: -1965.976 where: short stacking energy: -806.242 Base-Backbone interact. energy: -2.552 local terms energy: -888.856196 where: bonds (distance) C4'-P energy: -161.049 bonds (distance) P-C4' energy: -146.863 flat angles C4'-P-C4' energy: -187.885 flat angles P-C4'-P energy: -130.707 tors. eta vs tors. theta energy: -262.352 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2640.530254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.378876 (E_RNA) where: Base-Base interactions energy: -1797.817 where: short stacking energy: -758.375 Base-Backbone interact. energy: -1.589 local terms energy: -846.973376 where: bonds (distance) C4'-P energy: -154.081 bonds (distance) P-C4' energy: -162.729 flat angles C4'-P-C4' energy: -198.763 flat angles P-C4'-P energy: -111.440 tors. eta vs tors. theta energy: -219.960 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2458.472670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.472670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.678068 (E_RNA) where: Base-Base interactions energy: -1665.124 where: short stacking energy: -696.369 Base-Backbone interact. energy: 1.276 local terms energy: -800.830228 where: bonds (distance) C4'-P energy: -150.191 bonds (distance) P-C4' energy: -157.507 flat angles C4'-P-C4' energy: -180.907 flat angles P-C4'-P energy: -110.483 tors. eta vs tors. theta energy: -201.743 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2213.278447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.694443 (E_RNA) where: Base-Base interactions energy: -1480.741 where: short stacking energy: -600.206 Base-Backbone interact. energy: -0.962 local terms energy: -737.990847 where: bonds (distance) C4'-P energy: -148.612 bonds (distance) P-C4' energy: -147.521 flat angles C4'-P-C4' energy: -157.765 flat angles P-C4'-P energy: -109.226 tors. eta vs tors. theta energy: -174.867 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2094.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.966914 (E_RNA) where: Base-Base interactions energy: -1410.469 where: short stacking energy: -552.460 Base-Backbone interact. energy: 1.550 local terms energy: -700.048337 where: bonds (distance) C4'-P energy: -141.391 bonds (distance) P-C4' energy: -150.878 flat angles C4'-P-C4' energy: -165.695 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -163.758 Dist. restrs. and SS energy: 14.185 (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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -2023.198169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.198169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.728941 (E_RNA) where: Base-Base interactions energy: -1369.165 where: short stacking energy: -546.339 Base-Backbone interact. energy: 5.921 local terms energy: -681.485256 where: bonds (distance) C4'-P energy: -159.187 bonds (distance) P-C4' energy: -145.882 flat angles C4'-P-C4' energy: -153.172 flat angles P-C4'-P energy: -98.962 tors. eta vs tors. theta energy: -124.283 Dist. restrs. and SS energy: 21.531 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -3271.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.633991 (E_RNA) where: Base-Base interactions energy: -2235.242 where: short stacking energy: -928.443 Base-Backbone interact. energy: -2.297 local terms energy: -1038.094930 where: bonds (distance) C4'-P energy: -191.860 bonds (distance) P-C4' energy: -178.663 flat angles C4'-P-C4' energy: -215.600 flat angles P-C4'-P energy: -160.586 tors. eta vs tors. theta energy: -291.386 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -3149.465541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.465541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.613798 (E_RNA) where: Base-Base interactions energy: -2182.274 where: short stacking energy: -878.421 Base-Backbone interact. energy: -0.915 local terms energy: -969.424298 where: bonds (distance) C4'-P energy: -166.189 bonds (distance) P-C4' energy: -166.930 flat angles C4'-P-C4' energy: -218.465 flat angles P-C4'-P energy: -133.233 tors. eta vs tors. theta energy: -284.607 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -3043.751827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.751827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.424574 (E_RNA) where: Base-Base interactions energy: -2080.824 where: short stacking energy: -887.396 Base-Backbone interact. energy: -5.580 local terms energy: -960.020052 where: bonds (distance) C4'-P energy: -169.967 bonds (distance) P-C4' energy: -188.595 flat angles C4'-P-C4' energy: -195.862 flat angles P-C4'-P energy: -120.563 tors. eta vs tors. theta energy: -285.033 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2903.337134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.337134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.833386 (E_RNA) where: Base-Base interactions energy: -1999.677 where: short stacking energy: -850.161 Base-Backbone interact. energy: 2.447 local terms energy: -909.603541 where: bonds (distance) C4'-P energy: -172.891 bonds (distance) P-C4' energy: -158.409 flat angles C4'-P-C4' energy: -186.647 flat angles P-C4'-P energy: -122.119 tors. eta vs tors. theta energy: -269.538 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2784.592646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.592646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.936262 (E_RNA) where: Base-Base interactions energy: -1902.661 where: short stacking energy: -791.426 Base-Backbone interact. energy: -0.761 local terms energy: -886.514534 where: bonds (distance) C4'-P energy: -169.638 bonds (distance) P-C4' energy: -149.961 flat angles C4'-P-C4' energy: -188.902 flat angles P-C4'-P energy: -125.031 tors. eta vs tors. theta energy: -252.982 Dist. restrs. and SS energy: 5.344 (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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2602.098371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.098371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.642299 (E_RNA) where: Base-Base interactions energy: -1809.586 where: short stacking energy: -751.961 Base-Backbone interact. energy: -0.510 local terms energy: -795.546868 where: bonds (distance) C4'-P energy: -143.796 bonds (distance) P-C4' energy: -155.716 flat angles C4'-P-C4' energy: -183.622 flat angles P-C4'-P energy: -94.862 tors. eta vs tors. theta energy: -217.551 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2502.092139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.092139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.181524 (E_RNA) where: Base-Base interactions energy: -1704.224 where: short stacking energy: -709.353 Base-Backbone interact. energy: -0.475 local terms energy: -800.481861 where: bonds (distance) C4'-P energy: -149.170 bonds (distance) P-C4' energy: -145.546 flat angles C4'-P-C4' energy: -174.326 flat angles P-C4'-P energy: -116.645 tors. eta vs tors. theta energy: -214.795 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2319.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.211831 (E_RNA) where: Base-Base interactions energy: -1568.316 where: short stacking energy: -617.964 Base-Backbone interact. energy: 3.868 local terms energy: -763.763760 where: bonds (distance) C4'-P energy: -136.508 bonds (distance) P-C4' energy: -139.382 flat angles C4'-P-C4' energy: -173.113 flat angles P-C4'-P energy: -122.830 tors. eta vs tors. theta energy: -191.930 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2051.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.698546 (E_RNA) where: Base-Base interactions energy: -1386.695 where: short stacking energy: -547.853 Base-Backbone interact. energy: -1.062 local terms energy: -684.941854 where: bonds (distance) C4'-P energy: -147.775 bonds (distance) P-C4' energy: -148.084 flat angles C4'-P-C4' energy: -168.815 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -146.799 Dist. restrs. and SS energy: 21.201 (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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2049.236193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.236193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.788739 (E_RNA) where: Base-Base interactions energy: -1414.005 where: short stacking energy: -559.273 Base-Backbone interact. energy: -0.922 local terms energy: -655.862471 where: bonds (distance) C4'-P energy: -117.127 bonds (distance) P-C4' energy: -162.400 flat angles C4'-P-C4' energy: -141.440 flat angles P-C4'-P energy: -93.009 tors. eta vs tors. theta energy: -141.886 Dist. restrs. and SS energy: 21.553 (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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -3244.319398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.319398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.867813 (E_RNA) where: Base-Base interactions energy: -2215.141 where: short stacking energy: -942.295 Base-Backbone interact. energy: 7.726 local terms energy: -1041.452491 where: bonds (distance) C4'-P energy: -200.588 bonds (distance) P-C4' energy: -188.536 flat angles C4'-P-C4' energy: -216.695 flat angles P-C4'-P energy: -134.416 tors. eta vs tors. theta energy: -301.218 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -3152.719315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.719315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.116548 (E_RNA) where: Base-Base interactions energy: -2169.801 where: short stacking energy: -891.182 Base-Backbone interact. energy: 0.217 local terms energy: -988.532755 where: bonds (distance) C4'-P energy: -190.704 bonds (distance) P-C4' energy: -185.659 flat angles C4'-P-C4' energy: -196.337 flat angles P-C4'-P energy: -131.657 tors. eta vs tors. theta energy: -284.177 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -3070.231368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.231368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.702759 (E_RNA) where: Base-Base interactions energy: -2153.799 where: short stacking energy: -863.209 Base-Backbone interact. energy: -4.616 local terms energy: -915.288178 where: bonds (distance) C4'-P energy: -163.206 bonds (distance) P-C4' energy: -174.176 flat angles C4'-P-C4' energy: -189.768 flat angles P-C4'-P energy: -113.520 tors. eta vs tors. theta energy: -274.617 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2865.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.498794 (E_RNA) where: Base-Base interactions energy: -1982.780 where: short stacking energy: -803.092 Base-Backbone interact. energy: 0.035 local terms energy: -886.754033 where: bonds (distance) C4'-P energy: -166.764 bonds (distance) P-C4' energy: -157.777 flat angles C4'-P-C4' energy: -186.406 flat angles P-C4'-P energy: -128.521 tors. eta vs tors. theta energy: -247.286 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2722.950472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.950472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.579248 (E_RNA) where: Base-Base interactions energy: -1877.728 where: short stacking energy: -755.675 Base-Backbone interact. energy: -1.340 local terms energy: -848.510989 where: bonds (distance) C4'-P energy: -156.426 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -192.144 flat angles P-C4'-P energy: -128.930 tors. eta vs tors. theta energy: -223.695 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2586.869016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.869016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.233105 (E_RNA) where: Base-Base interactions energy: -1800.523 where: short stacking energy: -740.530 Base-Backbone interact. energy: -3.438 local terms energy: -788.272227 where: bonds (distance) C4'-P energy: -147.064 bonds (distance) P-C4' energy: -155.405 flat angles C4'-P-C4' energy: -163.322 flat angles P-C4'-P energy: -115.139 tors. eta vs tors. theta energy: -207.341 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2448.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.594406 (E_RNA) where: Base-Base interactions energy: -1648.205 where: short stacking energy: -682.285 Base-Backbone interact. energy: -1.878 local terms energy: -810.512084 where: bonds (distance) C4'-P energy: -160.528 bonds (distance) P-C4' energy: -153.049 flat angles C4'-P-C4' energy: -181.162 flat angles P-C4'-P energy: -106.180 tors. eta vs tors. theta energy: -209.593 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2312.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.755802 (E_RNA) where: Base-Base interactions energy: -1562.517 where: short stacking energy: -632.579 Base-Backbone interact. energy: 1.329 local terms energy: -755.567874 where: bonds (distance) C4'-P energy: -164.744 bonds (distance) P-C4' energy: -151.372 flat angles C4'-P-C4' energy: -152.648 flat angles P-C4'-P energy: -101.411 tors. eta vs tors. theta energy: -185.393 Dist. restrs. and SS energy: 4.111 (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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1985.570063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.570063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.679445 (E_RNA) where: Base-Base interactions energy: -1362.560 where: short stacking energy: -487.480 Base-Backbone interact. energy: 3.614 local terms energy: -656.733521 where: bonds (distance) C4'-P energy: -151.077 bonds (distance) P-C4' energy: -155.330 flat angles C4'-P-C4' energy: -134.963 flat angles P-C4'-P energy: -76.525 tors. eta vs tors. theta energy: -138.839 Dist. restrs. and SS energy: 30.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1973.395288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.395288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.340345 (E_RNA) where: Base-Base interactions energy: -1339.773 where: short stacking energy: -508.652 Base-Backbone interact. energy: -1.664 local terms energy: -647.903109 where: bonds (distance) C4'-P energy: -135.314 bonds (distance) P-C4' energy: -133.586 flat angles C4'-P-C4' energy: -161.615 flat angles P-C4'-P energy: -65.801 tors. eta vs tors. theta energy: -151.587 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -3227.734892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.734892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.141653 (E_RNA) where: Base-Base interactions energy: -2207.676 where: short stacking energy: -922.447 Base-Backbone interact. energy: 0.309 local terms energy: -1023.774218 where: bonds (distance) C4'-P energy: -178.662 bonds (distance) P-C4' energy: -183.392 flat angles C4'-P-C4' energy: -204.909 flat angles P-C4'-P energy: -163.940 tors. eta vs tors. theta energy: -292.872 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -3149.203961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.203961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.358503 (E_RNA) where: Base-Base interactions energy: -2172.534 where: short stacking energy: -909.622 Base-Backbone interact. energy: -0.543 local terms energy: -983.282063 where: bonds (distance) C4'-P energy: -178.265 bonds (distance) P-C4' energy: -181.926 flat angles C4'-P-C4' energy: -209.515 flat angles P-C4'-P energy: -126.781 tors. eta vs tors. theta energy: -286.795 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -3062.650180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.650180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.676940 (E_RNA) where: Base-Base interactions energy: -2105.436 where: short stacking energy: -877.844 Base-Backbone interact. energy: -3.547 local terms energy: -957.693946 where: bonds (distance) C4'-P energy: -192.440 bonds (distance) P-C4' energy: -153.711 flat angles C4'-P-C4' energy: -199.289 flat angles P-C4'-P energy: -133.193 tors. eta vs tors. theta energy: -279.061 Dist. restrs. and SS energy: 4.027 (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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2903.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.593696 (E_RNA) where: Base-Base interactions energy: -2034.621 where: short stacking energy: -824.727 Base-Backbone interact. energy: 5.255 local terms energy: -878.228043 where: bonds (distance) C4'-P energy: -169.795 bonds (distance) P-C4' energy: -155.842 flat angles C4'-P-C4' energy: -195.811 flat angles P-C4'-P energy: -111.862 tors. eta vs tors. theta energy: -244.917 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2775.683611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.683611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.431309 (E_RNA) where: Base-Base interactions energy: -1886.621 where: short stacking energy: -806.015 Base-Backbone interact. energy: 0.613 local terms energy: -898.423081 where: bonds (distance) C4'-P energy: -155.066 bonds (distance) P-C4' energy: -182.538 flat angles C4'-P-C4' energy: -193.660 flat angles P-C4'-P energy: -124.719 tors. eta vs tors. theta energy: -242.440 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2638.082507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.082507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.972135 (E_RNA) where: Base-Base interactions energy: -1816.581 where: short stacking energy: -761.680 Base-Backbone interact. energy: -1.103 local terms energy: -823.287904 where: bonds (distance) C4'-P energy: -133.511 bonds (distance) P-C4' energy: -162.685 flat angles C4'-P-C4' energy: -181.971 flat angles P-C4'-P energy: -128.284 tors. eta vs tors. theta energy: -216.837 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2438.108685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.108685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.612365 (E_RNA) where: Base-Base interactions energy: -1647.145 where: short stacking energy: -687.330 Base-Backbone interact. energy: -0.483 local terms energy: -799.984530 where: bonds (distance) C4'-P energy: -157.949 bonds (distance) P-C4' energy: -148.311 flat angles C4'-P-C4' energy: -176.016 flat angles P-C4'-P energy: -98.561 tors. eta vs tors. theta energy: -219.147 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2305.055844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.055844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.064194 (E_RNA) where: Base-Base interactions energy: -1565.557 where: short stacking energy: -629.636 Base-Backbone interact. energy: -1.322 local terms energy: -746.184847 where: bonds (distance) C4'-P energy: -134.264 bonds (distance) P-C4' energy: -149.633 flat angles C4'-P-C4' energy: -169.561 flat angles P-C4'-P energy: -106.567 tors. eta vs tors. theta energy: -186.159 Dist. restrs. and SS energy: 8.008 (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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2092.061388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.061388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.303565 (E_RNA) where: Base-Base interactions energy: -1488.521 where: short stacking energy: -601.168 Base-Backbone interact. energy: 3.664 local terms energy: -629.446355 where: bonds (distance) C4'-P energy: -101.419 bonds (distance) P-C4' energy: -121.968 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -156.808 Dist. restrs. and SS energy: 22.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1932.160486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.706495 (E_RNA) where: Base-Base interactions energy: -1288.203 where: short stacking energy: -489.930 Base-Backbone interact. energy: 4.828 local terms energy: -667.331365 where: bonds (distance) C4'-P energy: -150.690 bonds (distance) P-C4' energy: -129.308 flat angles C4'-P-C4' energy: -166.542 flat angles P-C4'-P energy: -93.646 tors. eta vs tors. theta energy: -127.145 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -3211.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3217.493084 (E_RNA) where: Base-Base interactions energy: -2220.517 where: short stacking energy: -919.402 Base-Backbone interact. energy: -4.053 local terms energy: -992.923707 where: bonds (distance) C4'-P energy: -169.594 bonds (distance) P-C4' energy: -181.329 flat angles C4'-P-C4' energy: -210.860 flat angles P-C4'-P energy: -135.874 tors. eta vs tors. theta energy: -295.266 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -3064.837759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.837759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.573100 (E_RNA) where: Base-Base interactions energy: -2086.965 where: short stacking energy: -841.895 Base-Backbone interact. energy: -2.691 local terms energy: -977.917154 where: bonds (distance) C4'-P energy: -171.217 bonds (distance) P-C4' energy: -181.017 flat angles C4'-P-C4' energy: -208.559 flat angles P-C4'-P energy: -140.918 tors. eta vs tors. theta energy: -276.206 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -3062.587316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.587316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.410740 (E_RNA) where: Base-Base interactions energy: -2128.609 where: short stacking energy: -856.181 Base-Backbone interact. energy: 6.938 local terms energy: -945.740396 where: bonds (distance) C4'-P energy: -163.847 bonds (distance) P-C4' energy: -176.916 flat angles C4'-P-C4' energy: -202.221 flat angles P-C4'-P energy: -124.583 tors. eta vs tors. theta energy: -278.174 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2895.638219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.638219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.333717 (E_RNA) where: Base-Base interactions energy: -1993.215 where: short stacking energy: -838.003 Base-Backbone interact. energy: 1.010 local terms energy: -909.128068 where: bonds (distance) C4'-P energy: -157.667 bonds (distance) P-C4' energy: -160.262 flat angles C4'-P-C4' energy: -198.254 flat angles P-C4'-P energy: -126.016 tors. eta vs tors. theta energy: -266.929 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2724.963460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.963460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.435852 (E_RNA) where: Base-Base interactions energy: -1857.201 where: short stacking energy: -786.915 Base-Backbone interact. energy: 2.996 local terms energy: -880.230917 where: bonds (distance) C4'-P energy: -153.841 bonds (distance) P-C4' energy: -174.693 flat angles C4'-P-C4' energy: -180.859 flat angles P-C4'-P energy: -123.336 tors. eta vs tors. theta energy: -247.502 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2610.836520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.836520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.196794 (E_RNA) where: Base-Base interactions energy: -1787.117 where: short stacking energy: -728.272 Base-Backbone interact. energy: 6.156 local terms energy: -836.235108 where: bonds (distance) C4'-P energy: -167.130 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -193.481 flat angles P-C4'-P energy: -115.337 tors. eta vs tors. theta energy: -226.277 Dist. restrs. and SS energy: 6.360 (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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2446.896042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.896042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.002096 (E_RNA) where: Base-Base interactions energy: -1660.709 where: short stacking energy: -684.765 Base-Backbone interact. energy: 2.152 local terms energy: -794.445591 where: bonds (distance) C4'-P energy: -139.853 bonds (distance) P-C4' energy: -172.248 flat angles C4'-P-C4' energy: -174.313 flat angles P-C4'-P energy: -99.828 tors. eta vs tors. theta energy: -208.203 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2242.030801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.030801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.226976 (E_RNA) where: Base-Base interactions energy: -1522.677 where: short stacking energy: -633.248 Base-Backbone interact. energy: 1.654 local terms energy: -725.203173 where: bonds (distance) C4'-P energy: -158.515 bonds (distance) P-C4' energy: -153.734 flat angles C4'-P-C4' energy: -147.193 flat angles P-C4'-P energy: -105.880 tors. eta vs tors. theta energy: -159.880 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2108.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.296185 (E_RNA) where: Base-Base interactions energy: -1433.663 where: short stacking energy: -551.041 Base-Backbone interact. energy: 5.054 local terms energy: -700.687436 where: bonds (distance) C4'-P energy: -131.050 bonds (distance) P-C4' energy: -153.487 flat angles C4'-P-C4' energy: -167.875 flat angles P-C4'-P energy: -87.616 tors. eta vs tors. theta energy: -160.661 Dist. restrs. and SS energy: 21.203 (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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1852.107256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.107256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.304990 (E_RNA) where: Base-Base interactions energy: -1238.552 where: short stacking energy: -525.674 Base-Backbone interact. energy: 2.331 local terms energy: -647.083584 where: bonds (distance) C4'-P energy: -155.794 bonds (distance) P-C4' energy: -140.338 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -88.213 tors. eta vs tors. theta energy: -124.815 Dist. restrs. and SS energy: 31.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3223.707744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3223.707744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.199609 (E_RNA) where: Base-Base interactions energy: -2215.009 where: short stacking energy: -906.382 Base-Backbone interact. energy: -5.333 local terms energy: -1005.857282 where: bonds (distance) C4'-P energy: -165.215 bonds (distance) P-C4' energy: -185.952 flat angles C4'-P-C4' energy: -219.072 flat angles P-C4'-P energy: -141.933 tors. eta vs tors. theta energy: -293.685 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -3104.444382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.444382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.743545 (E_RNA) where: Base-Base interactions energy: -2119.918 where: short stacking energy: -859.666 Base-Backbone interact. energy: -5.169 local terms energy: -982.656333 where: bonds (distance) C4'-P energy: -180.843 bonds (distance) P-C4' energy: -193.909 flat angles C4'-P-C4' energy: -202.650 flat angles P-C4'-P energy: -129.055 tors. eta vs tors. theta energy: -276.199 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -3087.500919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.500919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3091.698401 (E_RNA) where: Base-Base interactions energy: -2142.916 where: short stacking energy: -870.303 Base-Backbone interact. energy: -4.173 local terms energy: -944.608849 where: bonds (distance) C4'-P energy: -169.752 bonds (distance) P-C4' energy: -166.694 flat angles C4'-P-C4' energy: -203.829 flat angles P-C4'-P energy: -129.841 tors. eta vs tors. theta energy: -274.493 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2880.541130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.541130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.116171 (E_RNA) where: Base-Base interactions energy: -1998.471 where: short stacking energy: -812.212 Base-Backbone interact. energy: -1.451 local terms energy: -884.194675 where: bonds (distance) C4'-P energy: -163.196 bonds (distance) P-C4' energy: -140.723 flat angles C4'-P-C4' energy: -205.688 flat angles P-C4'-P energy: -131.413 tors. eta vs tors. theta energy: -243.174 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2709.975684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.975684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.813411 (E_RNA) where: Base-Base interactions energy: -1857.676 where: short stacking energy: -762.078 Base-Backbone interact. energy: -1.378 local terms energy: -855.759779 where: bonds (distance) C4'-P energy: -153.423 bonds (distance) P-C4' energy: -170.612 flat angles C4'-P-C4' energy: -183.964 flat angles P-C4'-P energy: -113.925 tors. eta vs tors. theta energy: -233.835 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2592.831422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.831422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.803157 (E_RNA) where: Base-Base interactions energy: -1757.073 where: short stacking energy: -696.578 Base-Backbone interact. energy: -0.171 local terms energy: -841.558876 where: bonds (distance) C4'-P energy: -163.520 bonds (distance) P-C4' energy: -169.729 flat angles C4'-P-C4' energy: -173.700 flat angles P-C4'-P energy: -110.668 tors. eta vs tors. theta energy: -223.942 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2330.350705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.350705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.715730 (E_RNA) where: Base-Base interactions energy: -1576.831 where: short stacking energy: -652.190 Base-Backbone interact. energy: -3.233 local terms energy: -758.652362 where: bonds (distance) C4'-P energy: -149.144 bonds (distance) P-C4' energy: -156.616 flat angles C4'-P-C4' energy: -172.379 flat angles P-C4'-P energy: -98.497 tors. eta vs tors. theta energy: -182.016 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2324.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.963960 (E_RNA) where: Base-Base interactions energy: -1604.077 where: short stacking energy: -646.006 Base-Backbone interact. energy: -0.867 local terms energy: -728.019401 where: bonds (distance) C4'-P energy: -142.468 bonds (distance) P-C4' energy: -133.647 flat angles C4'-P-C4' energy: -175.570 flat angles P-C4'-P energy: -91.107 tors. eta vs tors. theta energy: -185.227 Dist. restrs. and SS energy: 8.427 (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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2091.279579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.279579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.674288 (E_RNA) where: Base-Base interactions energy: -1409.715 where: short stacking energy: -574.677 Base-Backbone interact. energy: 1.028 local terms energy: -710.986917 where: bonds (distance) C4'-P energy: -134.499 bonds (distance) P-C4' energy: -180.785 flat angles C4'-P-C4' energy: -159.870 flat angles P-C4'-P energy: -82.838 tors. eta vs tors. theta energy: -152.996 Dist. restrs. and SS energy: 28.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1935.028168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.028168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.927318 (E_RNA) where: Base-Base interactions energy: -1325.239 where: short stacking energy: -538.918 Base-Backbone interact. energy: 2.915 local terms energy: -640.603985 where: bonds (distance) C4'-P energy: -129.863 bonds (distance) P-C4' energy: -158.154 flat angles C4'-P-C4' energy: -143.018 flat angles P-C4'-P energy: -82.117 tors. eta vs tors. theta energy: -127.452 Dist. restrs. and SS energy: 27.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3210.308531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.308531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.495429 (E_RNA) where: Base-Base interactions energy: -2227.449 where: short stacking energy: -900.091 Base-Backbone interact. energy: -3.985 local terms energy: -982.062056 where: bonds (distance) C4'-P energy: -165.827 bonds (distance) P-C4' energy: -187.151 flat angles C4'-P-C4' energy: -206.931 flat angles P-C4'-P energy: -137.186 tors. eta vs tors. theta energy: -284.967 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -3162.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.140879 (E_RNA) where: Base-Base interactions energy: -2193.873 where: short stacking energy: -874.066 Base-Backbone interact. energy: -4.362 local terms energy: -968.906264 where: bonds (distance) C4'-P energy: -170.126 bonds (distance) P-C4' energy: -159.337 flat angles C4'-P-C4' energy: -221.511 flat angles P-C4'-P energy: -126.584 tors. eta vs tors. theta energy: -291.349 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -3065.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.624689 (E_RNA) where: Base-Base interactions energy: -2113.731 where: short stacking energy: -834.028 Base-Backbone interact. energy: -5.087 local terms energy: -949.806709 where: bonds (distance) C4'-P energy: -179.513 bonds (distance) P-C4' energy: -166.138 flat angles C4'-P-C4' energy: -205.822 flat angles P-C4'-P energy: -129.468 tors. eta vs tors. theta energy: -268.866 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2882.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.985422 (E_RNA) where: Base-Base interactions energy: -1998.457 where: short stacking energy: -832.936 Base-Backbone interact. energy: -0.120 local terms energy: -888.408492 where: bonds (distance) C4'-P energy: -160.917 bonds (distance) P-C4' energy: -169.019 flat angles C4'-P-C4' energy: -190.026 flat angles P-C4'-P energy: -100.990 tors. eta vs tors. theta energy: -267.456 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2712.400940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.400940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.245327 (E_RNA) where: Base-Base interactions energy: -1869.349 where: short stacking energy: -789.201 Base-Backbone interact. energy: -2.006 local terms energy: -847.890377 where: bonds (distance) C4'-P energy: -158.850 bonds (distance) P-C4' energy: -132.328 flat angles C4'-P-C4' energy: -198.149 flat angles P-C4'-P energy: -120.743 tors. eta vs tors. theta energy: -237.820 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2638.709746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.709746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.307409 (E_RNA) where: Base-Base interactions energy: -1821.368 where: short stacking energy: -759.112 Base-Backbone interact. energy: -3.980 local terms energy: -818.958990 where: bonds (distance) C4'-P energy: -123.609 bonds (distance) P-C4' energy: -160.395 flat angles C4'-P-C4' energy: -173.562 flat angles P-C4'-P energy: -112.312 tors. eta vs tors. theta energy: -249.081 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2401.867422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.867422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.103011 (E_RNA) where: Base-Base interactions energy: -1614.774 where: short stacking energy: -657.688 Base-Backbone interact. energy: 2.895 local terms energy: -796.224395 where: bonds (distance) C4'-P energy: -150.148 bonds (distance) P-C4' energy: -157.692 flat angles C4'-P-C4' energy: -164.631 flat angles P-C4'-P energy: -123.009 tors. eta vs tors. theta energy: -200.744 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2321.622179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.622179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.515972 (E_RNA) where: Base-Base interactions energy: -1592.122 where: short stacking energy: -651.787 Base-Backbone interact. energy: 1.400 local terms energy: -738.793669 where: bonds (distance) C4'-P energy: -124.982 bonds (distance) P-C4' energy: -143.825 flat angles C4'-P-C4' energy: -165.498 flat angles P-C4'-P energy: -102.608 tors. eta vs tors. theta energy: -201.880 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2060.851397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.851397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.679054 (E_RNA) where: Base-Base interactions energy: -1405.241 where: short stacking energy: -567.906 Base-Backbone interact. energy: -2.721 local terms energy: -683.716580 where: bonds (distance) C4'-P energy: -158.281 bonds (distance) P-C4' energy: -143.959 flat angles C4'-P-C4' energy: -145.029 flat angles P-C4'-P energy: -89.313 tors. eta vs tors. theta energy: -147.135 Dist. restrs. and SS energy: 30.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1976.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.333800 (E_RNA) where: Base-Base interactions energy: -1331.877 where: short stacking energy: -514.223 Base-Backbone interact. energy: -0.010 local terms energy: -668.446688 where: bonds (distance) C4'-P energy: -141.334 bonds (distance) P-C4' energy: -141.611 flat angles C4'-P-C4' energy: -151.569 flat angles P-C4'-P energy: -104.190 tors. eta vs tors. theta energy: -129.743 Dist. restrs. and SS energy: 24.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -3229.103455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3229.103455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.570561 (E_RNA) where: Base-Base interactions energy: -2243.070 where: short stacking energy: -904.077 Base-Backbone interact. energy: 1.583 local terms energy: -990.083738 where: bonds (distance) C4'-P energy: -179.654 bonds (distance) P-C4' energy: -175.875 flat angles C4'-P-C4' energy: -200.591 flat angles P-C4'-P energy: -144.669 tors. eta vs tors. theta energy: -289.294 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -3199.527524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.037550 (E_RNA) where: Base-Base interactions energy: -2202.048 where: short stacking energy: -896.857 Base-Backbone interact. energy: -3.836 local terms energy: -997.152985 where: bonds (distance) C4'-P energy: -173.107 bonds (distance) P-C4' energy: -201.507 flat angles C4'-P-C4' energy: -197.510 flat angles P-C4'-P energy: -142.230 tors. eta vs tors. theta energy: -282.799 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -3064.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.846245 (E_RNA) where: Base-Base interactions energy: -2114.331 where: short stacking energy: -866.408 Base-Backbone interact. energy: -4.787 local terms energy: -948.729197 where: bonds (distance) C4'-P energy: -175.380 bonds (distance) P-C4' energy: -160.560 flat angles C4'-P-C4' energy: -215.957 flat angles P-C4'-P energy: -123.256 tors. eta vs tors. theta energy: -273.577 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2922.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.671868 (E_RNA) where: Base-Base interactions energy: -2004.902 where: short stacking energy: -831.386 Base-Backbone interact. energy: -5.199 local terms energy: -916.571459 where: bonds (distance) C4'-P energy: -168.320 bonds (distance) P-C4' energy: -164.284 flat angles C4'-P-C4' energy: -190.957 flat angles P-C4'-P energy: -123.998 tors. eta vs tors. theta energy: -269.012 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2698.023125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.023125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.923014 (E_RNA) where: Base-Base interactions energy: -1894.093 where: short stacking energy: -765.413 Base-Backbone interact. energy: -1.930 local terms energy: -806.900652 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -160.159 flat angles C4'-P-C4' energy: -175.715 flat angles P-C4'-P energy: -105.085 tors. eta vs tors. theta energy: -235.749 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2651.348442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.348442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.372406 (E_RNA) where: Base-Base interactions energy: -1804.737 where: short stacking energy: -734.728 Base-Backbone interact. energy: 4.989 local terms energy: -854.624331 where: bonds (distance) C4'-P energy: -158.142 bonds (distance) P-C4' energy: -159.172 flat angles C4'-P-C4' energy: -185.083 flat angles P-C4'-P energy: -115.833 tors. eta vs tors. theta energy: -236.395 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2475.675781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.675781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.079699 (E_RNA) where: Base-Base interactions energy: -1695.396 where: short stacking energy: -685.413 Base-Backbone interact. energy: -4.120 local terms energy: -779.563170 where: bonds (distance) C4'-P energy: -144.142 bonds (distance) P-C4' energy: -144.321 flat angles C4'-P-C4' energy: -164.096 flat angles P-C4'-P energy: -104.256 tors. eta vs tors. theta energy: -222.748 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2303.306463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.451064 (E_RNA) where: Base-Base interactions energy: -1589.081 where: short stacking energy: -641.367 Base-Backbone interact. energy: -1.462 local terms energy: -719.907823 where: bonds (distance) C4'-P energy: -147.261 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -97.649 tors. eta vs tors. theta energy: -176.872 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2131.328730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.328730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.760562 (E_RNA) where: Base-Base interactions energy: -1498.306 where: short stacking energy: -590.254 Base-Backbone interact. energy: 0.095 local terms energy: -647.549947 where: bonds (distance) C4'-P energy: -133.565 bonds (distance) P-C4' energy: -152.455 flat angles C4'-P-C4' energy: -136.740 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -151.618 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1976.595350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.595350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.491304 (E_RNA) where: Base-Base interactions energy: -1377.265 where: short stacking energy: -539.548 Base-Backbone interact. energy: 2.480 local terms energy: -628.707078 where: bonds (distance) C4'-P energy: -136.162 bonds (distance) P-C4' energy: -132.998 flat angles C4'-P-C4' energy: -144.176 flat angles P-C4'-P energy: -79.241 tors. eta vs tors. theta energy: -136.130 Dist. restrs. and SS energy: 26.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -3242.008009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.008009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3245.660265 (E_RNA) where: Base-Base interactions energy: -2247.892 where: short stacking energy: -888.195 Base-Backbone interact. energy: -4.146 local terms energy: -993.622355 where: bonds (distance) C4'-P energy: -177.993 bonds (distance) P-C4' energy: -183.576 flat angles C4'-P-C4' energy: -208.817 flat angles P-C4'-P energy: -130.203 tors. eta vs tors. theta energy: -293.033 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -3143.683988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.312147 (E_RNA) where: Base-Base interactions energy: -2157.634 where: short stacking energy: -907.518 Base-Backbone interact. energy: 9.712 local terms energy: -998.390854 where: bonds (distance) C4'-P energy: -173.102 bonds (distance) P-C4' energy: -173.499 flat angles C4'-P-C4' energy: -219.899 flat angles P-C4'-P energy: -136.935 tors. eta vs tors. theta energy: -294.957 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -3030.464766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.464766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.999535 (E_RNA) where: Base-Base interactions energy: -2076.117 where: short stacking energy: -847.267 Base-Backbone interact. energy: -4.349 local terms energy: -954.533682 where: bonds (distance) C4'-P energy: -162.537 bonds (distance) P-C4' energy: -181.784 flat angles C4'-P-C4' energy: -191.072 flat angles P-C4'-P energy: -137.944 tors. eta vs tors. theta energy: -281.196 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2929.998128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.998128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.983209 (E_RNA) where: Base-Base interactions energy: -2018.680 where: short stacking energy: -814.570 Base-Backbone interact. energy: -2.765 local terms energy: -913.537438 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -191.605 flat angles C4'-P-C4' energy: -192.983 flat angles P-C4'-P energy: -124.452 tors. eta vs tors. theta energy: -256.165 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2751.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.180289 (E_RNA) where: Base-Base interactions energy: -1883.765 where: short stacking energy: -778.292 Base-Backbone interact. energy: -1.916 local terms energy: -873.499268 where: bonds (distance) C4'-P energy: -169.717 bonds (distance) P-C4' energy: -169.766 flat angles C4'-P-C4' energy: -168.873 flat angles P-C4'-P energy: -122.018 tors. eta vs tors. theta energy: -243.125 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2670.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.031345 (E_RNA) where: Base-Base interactions energy: -1869.291 where: short stacking energy: -760.533 Base-Backbone interact. energy: 10.733 local terms energy: -816.473946 where: bonds (distance) C4'-P energy: -147.120 bonds (distance) P-C4' energy: -161.230 flat angles C4'-P-C4' energy: -165.681 flat angles P-C4'-P energy: -120.766 tors. eta vs tors. theta energy: -221.677 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2509.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.806476 (E_RNA) where: Base-Base interactions energy: -1696.553 where: short stacking energy: -710.295 Base-Backbone interact. energy: -2.778 local terms energy: -815.475532 where: bonds (distance) C4'-P energy: -136.801 bonds (distance) P-C4' energy: -149.685 flat angles C4'-P-C4' energy: -174.877 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -231.309 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2320.810646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.810646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.141191 (E_RNA) where: Base-Base interactions energy: -1556.459 where: short stacking energy: -625.823 Base-Backbone interact. energy: -1.234 local terms energy: -769.447727 where: bonds (distance) C4'-P energy: -174.157 bonds (distance) P-C4' energy: -158.634 flat angles C4'-P-C4' energy: -156.409 flat angles P-C4'-P energy: -100.900 tors. eta vs tors. theta energy: -179.347 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2142.789988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.789988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.148434 (E_RNA) where: Base-Base interactions energy: -1458.296 where: short stacking energy: -590.123 Base-Backbone interact. energy: -2.864 local terms energy: -700.987451 where: bonds (distance) C4'-P energy: -124.256 bonds (distance) P-C4' energy: -150.845 flat angles C4'-P-C4' energy: -153.340 flat angles P-C4'-P energy: -98.131 tors. eta vs tors. theta energy: -174.416 Dist. restrs. and SS energy: 19.358 (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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1930.620018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.620018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.099140 (E_RNA) where: Base-Base interactions energy: -1312.717 where: short stacking energy: -529.026 Base-Backbone interact. energy: 3.691 local terms energy: -659.073441 where: bonds (distance) C4'-P energy: -141.009 bonds (distance) P-C4' energy: -121.102 flat angles C4'-P-C4' energy: -146.651 flat angles P-C4'-P energy: -100.154 tors. eta vs tors. theta energy: -150.157 Dist. restrs. and SS energy: 37.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -3268.843175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.843175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.565236 (E_RNA) where: Base-Base interactions energy: -2245.138 where: short stacking energy: -909.134 Base-Backbone interact. energy: -3.414 local terms energy: -1023.013621 where: bonds (distance) C4'-P energy: -188.248 bonds (distance) P-C4' energy: -180.376 flat angles C4'-P-C4' energy: -221.916 flat angles P-C4'-P energy: -144.918 tors. eta vs tors. theta energy: -287.555 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -3177.710849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.710849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.698981 (E_RNA) where: Base-Base interactions energy: -2192.905 where: short stacking energy: -891.099 Base-Backbone interact. energy: -4.104 local terms energy: -982.689664 where: bonds (distance) C4'-P energy: -163.566 bonds (distance) P-C4' energy: -183.270 flat angles C4'-P-C4' energy: -204.515 flat angles P-C4'-P energy: -142.533 tors. eta vs tors. theta energy: -288.806 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -3021.433956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.433956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.191050 (E_RNA) where: Base-Base interactions energy: -2086.488 where: short stacking energy: -846.006 Base-Backbone interact. energy: -3.058 local terms energy: -934.644385 where: bonds (distance) C4'-P energy: -164.559 bonds (distance) P-C4' energy: -178.000 flat angles C4'-P-C4' energy: -196.151 flat angles P-C4'-P energy: -131.479 tors. eta vs tors. theta energy: -264.456 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2925.815797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.815797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.155667 (E_RNA) where: Base-Base interactions energy: -1996.114 where: short stacking energy: -830.067 Base-Backbone interact. energy: -0.717 local terms energy: -933.323913 where: bonds (distance) C4'-P energy: -148.321 bonds (distance) P-C4' energy: -184.408 flat angles C4'-P-C4' energy: -198.653 flat angles P-C4'-P energy: -133.897 tors. eta vs tors. theta energy: -268.045 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2705.720260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.720260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.764484 (E_RNA) where: Base-Base interactions energy: -1830.077 where: short stacking energy: -758.789 Base-Backbone interact. energy: -4.744 local terms energy: -873.943561 where: bonds (distance) C4'-P energy: -158.436 bonds (distance) P-C4' energy: -164.632 flat angles C4'-P-C4' energy: -204.689 flat angles P-C4'-P energy: -105.573 tors. eta vs tors. theta energy: -240.613 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2677.582511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.582511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.756701 (E_RNA) where: Base-Base interactions energy: -1855.641 where: short stacking energy: -738.209 Base-Backbone interact. energy: 0.988 local terms energy: -828.102877 where: bonds (distance) C4'-P energy: -153.990 bonds (distance) P-C4' energy: -148.207 flat angles C4'-P-C4' energy: -182.390 flat angles P-C4'-P energy: -111.832 tors. eta vs tors. theta energy: -231.684 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2448.478938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.478938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.604516 (E_RNA) where: Base-Base interactions energy: -1709.020 where: short stacking energy: -723.312 Base-Backbone interact. energy: -1.145 local terms energy: -741.439159 where: bonds (distance) C4'-P energy: -134.278 bonds (distance) P-C4' energy: -134.547 flat angles C4'-P-C4' energy: -166.022 flat angles P-C4'-P energy: -98.125 tors. eta vs tors. theta energy: -208.467 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2320.004471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.004471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.849692 (E_RNA) where: Base-Base interactions energy: -1580.619 where: short stacking energy: -623.383 Base-Backbone interact. energy: -3.058 local terms energy: -743.173243 where: bonds (distance) C4'-P energy: -156.347 bonds (distance) P-C4' energy: -147.806 flat angles C4'-P-C4' energy: -172.687 flat angles P-C4'-P energy: -89.797 tors. eta vs tors. theta energy: -176.537 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2140.404186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.404186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.264806 (E_RNA) where: Base-Base interactions energy: -1457.061 where: short stacking energy: -591.787 Base-Backbone interact. energy: -3.984 local terms energy: -696.219890 where: bonds (distance) C4'-P energy: -141.971 bonds (distance) P-C4' energy: -145.164 flat angles C4'-P-C4' energy: -137.224 flat angles P-C4'-P energy: -106.478 tors. eta vs tors. theta energy: -165.383 Dist. restrs. and SS energy: 16.861 (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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1941.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.976055 (E_RNA) where: Base-Base interactions energy: -1352.098 where: short stacking energy: -517.623 Base-Backbone interact. energy: 2.002 local terms energy: -610.880039 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -145.478 flat angles C4'-P-C4' energy: -136.025 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -129.332 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -3240.911951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.911951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.113974 (E_RNA) where: Base-Base interactions energy: -2238.459 where: short stacking energy: -905.412 Base-Backbone interact. energy: -3.162 local terms energy: -1002.492716 where: bonds (distance) C4'-P energy: -185.296 bonds (distance) P-C4' energy: -180.448 flat angles C4'-P-C4' energy: -211.872 flat angles P-C4'-P energy: -140.900 tors. eta vs tors. theta energy: -283.976 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -3178.377539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.377539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.375605 (E_RNA) where: Base-Base interactions energy: -2209.627 where: short stacking energy: -926.142 Base-Backbone interact. energy: -3.227 local terms energy: -968.522383 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -177.263 flat angles C4'-P-C4' energy: -212.744 flat angles P-C4'-P energy: -136.470 tors. eta vs tors. theta energy: -294.592 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -3004.449101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.449101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.861936 (E_RNA) where: Base-Base interactions energy: -2042.246 where: short stacking energy: -847.043 Base-Backbone interact. energy: -3.975 local terms energy: -962.640662 where: bonds (distance) C4'-P energy: -185.742 bonds (distance) P-C4' energy: -182.872 flat angles C4'-P-C4' energy: -189.004 flat angles P-C4'-P energy: -137.006 tors. eta vs tors. theta energy: -268.017 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2901.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.310701 (E_RNA) where: Base-Base interactions energy: -1988.615 where: short stacking energy: -837.939 Base-Backbone interact. energy: -3.497 local terms energy: -914.198958 where: bonds (distance) C4'-P energy: -151.517 bonds (distance) P-C4' energy: -173.385 flat angles C4'-P-C4' energy: -197.230 flat angles P-C4'-P energy: -126.926 tors. eta vs tors. theta energy: -265.141 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2675.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.506128 (E_RNA) where: Base-Base interactions energy: -1833.380 where: short stacking energy: -761.425 Base-Backbone interact. energy: -1.130 local terms energy: -847.995670 where: bonds (distance) C4'-P energy: -159.247 bonds (distance) P-C4' energy: -175.932 flat angles C4'-P-C4' energy: -167.933 flat angles P-C4'-P energy: -109.509 tors. eta vs tors. theta energy: -235.375 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2654.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.250401 (E_RNA) where: Base-Base interactions energy: -1803.163 where: short stacking energy: -729.193 Base-Backbone interact. energy: -4.513 local terms energy: -851.574333 where: bonds (distance) C4'-P energy: -145.921 bonds (distance) P-C4' energy: -167.532 flat angles C4'-P-C4' energy: -197.795 flat angles P-C4'-P energy: -116.437 tors. eta vs tors. theta energy: -223.890 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2441.623630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.623630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.533388 (E_RNA) where: Base-Base interactions energy: -1664.539 where: short stacking energy: -696.293 Base-Backbone interact. energy: -1.052 local terms energy: -785.943270 where: bonds (distance) C4'-P energy: -159.407 bonds (distance) P-C4' energy: -125.566 flat angles C4'-P-C4' energy: -171.302 flat angles P-C4'-P energy: -127.396 tors. eta vs tors. theta energy: -202.273 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2315.815776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.815776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.860146 (E_RNA) where: Base-Base interactions energy: -1604.904 where: short stacking energy: -649.550 Base-Backbone interact. energy: 11.375 local terms energy: -728.330536 where: bonds (distance) C4'-P energy: -140.309 bonds (distance) P-C4' energy: -149.732 flat angles C4'-P-C4' energy: -158.421 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -185.714 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2065.439019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.439019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.439417 (E_RNA) where: Base-Base interactions energy: -1426.420 where: short stacking energy: -564.273 Base-Backbone interact. energy: 0.130 local terms energy: -664.150222 where: bonds (distance) C4'-P energy: -142.762 bonds (distance) P-C4' energy: -144.750 flat angles C4'-P-C4' energy: -140.440 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -155.991 Dist. restrs. and SS energy: 25.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1917.806904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.806904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.964982 (E_RNA) where: Base-Base interactions energy: -1298.254 where: short stacking energy: -530.638 Base-Backbone interact. energy: -0.567 local terms energy: -635.143483 where: bonds (distance) C4'-P energy: -115.438 bonds (distance) P-C4' energy: -137.782 flat angles C4'-P-C4' energy: -141.935 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -143.124 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -3223.630404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3223.630404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.895200 (E_RNA) where: Base-Base interactions energy: -2219.489 where: short stacking energy: -912.199 Base-Backbone interact. energy: -3.884 local terms energy: -1003.522372 where: bonds (distance) C4'-P energy: -168.957 bonds (distance) P-C4' energy: -198.223 flat angles C4'-P-C4' energy: -208.833 flat angles P-C4'-P energy: -133.912 tors. eta vs tors. theta energy: -293.597 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -3169.477001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.477001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.270454 (E_RNA) where: Base-Base interactions energy: -2163.271 where: short stacking energy: -907.278 Base-Backbone interact. energy: -3.940 local terms energy: -1005.059194 where: bonds (distance) C4'-P energy: -182.117 bonds (distance) P-C4' energy: -187.204 flat angles C4'-P-C4' energy: -203.089 flat angles P-C4'-P energy: -139.377 tors. eta vs tors. theta energy: -293.273 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2999.282534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.282534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.680461 (E_RNA) where: Base-Base interactions energy: -2057.207 where: short stacking energy: -855.122 Base-Backbone interact. energy: -2.339 local terms energy: -943.133930 where: bonds (distance) C4'-P energy: -161.637 bonds (distance) P-C4' energy: -169.784 flat angles C4'-P-C4' energy: -198.845 flat angles P-C4'-P energy: -133.998 tors. eta vs tors. theta energy: -278.869 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2915.955869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.955869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.365468 (E_RNA) where: Base-Base interactions energy: -2005.036 where: short stacking energy: -826.105 Base-Backbone interact. energy: 1.641 local terms energy: -915.970296 where: bonds (distance) C4'-P energy: -162.297 bonds (distance) P-C4' energy: -158.948 flat angles C4'-P-C4' energy: -198.631 flat angles P-C4'-P energy: -123.074 tors. eta vs tors. theta energy: -273.020 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2674.617793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.617793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.778953 (E_RNA) where: Base-Base interactions energy: -1822.253 where: short stacking energy: -732.291 Base-Backbone interact. energy: -3.775 local terms energy: -854.750557 where: bonds (distance) C4'-P energy: -168.895 bonds (distance) P-C4' energy: -149.315 flat angles C4'-P-C4' energy: -196.854 flat angles P-C4'-P energy: -108.530 tors. eta vs tors. theta energy: -231.157 Dist. restrs. and SS energy: 6.161 (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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2662.669361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.669361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.024903 (E_RNA) where: Base-Base interactions energy: -1845.209 where: short stacking energy: -736.330 Base-Backbone interact. energy: -0.656 local terms energy: -823.159347 where: bonds (distance) C4'-P energy: -127.293 bonds (distance) P-C4' energy: -155.927 flat angles C4'-P-C4' energy: -190.060 flat angles P-C4'-P energy: -111.334 tors. eta vs tors. theta energy: -238.545 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2405.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.048248 (E_RNA) where: Base-Base interactions energy: -1619.053 where: short stacking energy: -654.404 Base-Backbone interact. energy: -2.712 local terms energy: -790.283442 where: bonds (distance) C4'-P energy: -142.264 bonds (distance) P-C4' energy: -160.042 flat angles C4'-P-C4' energy: -184.220 flat angles P-C4'-P energy: -108.535 tors. eta vs tors. theta energy: -195.222 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2369.853141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.853141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.563008 (E_RNA) where: Base-Base interactions energy: -1601.724 where: short stacking energy: -648.523 Base-Backbone interact. energy: 4.155 local terms energy: -776.993499 where: bonds (distance) C4'-P energy: -141.947 bonds (distance) P-C4' energy: -144.081 flat angles C4'-P-C4' energy: -171.081 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -214.338 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2115.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.506049 (E_RNA) where: Base-Base interactions energy: -1451.778 where: short stacking energy: -562.758 Base-Backbone interact. energy: 9.429 local terms energy: -687.157243 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -133.597 flat angles C4'-P-C4' energy: -152.582 flat angles P-C4'-P energy: -92.165 tors. eta vs tors. theta energy: -164.096 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1974.242139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.242139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.711474 (E_RNA) where: Base-Base interactions energy: -1365.782 where: short stacking energy: -560.580 Base-Backbone interact. energy: 3.334 local terms energy: -641.263719 where: bonds (distance) C4'-P energy: -128.010 bonds (distance) P-C4' energy: -126.105 flat angles C4'-P-C4' energy: -150.170 flat angles P-C4'-P energy: -79.592 tors. eta vs tors. theta energy: -157.386 Dist. restrs. and SS energy: 29.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3213.779349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.779349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.872640 (E_RNA) where: Base-Base interactions energy: -2230.025 where: short stacking energy: -889.581 Base-Backbone interact. energy: -1.500 local terms energy: -985.346931 where: bonds (distance) C4'-P energy: -192.984 bonds (distance) P-C4' energy: -174.837 flat angles C4'-P-C4' energy: -187.916 flat angles P-C4'-P energy: -143.315 tors. eta vs tors. theta energy: -286.295 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -3174.849872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.849872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.354032 (E_RNA) where: Base-Base interactions energy: -2201.837 where: short stacking energy: -913.389 Base-Backbone interact. energy: -2.819 local terms energy: -972.697270 where: bonds (distance) C4'-P energy: -173.124 bonds (distance) P-C4' energy: -172.483 flat angles C4'-P-C4' energy: -202.349 flat angles P-C4'-P energy: -135.989 tors. eta vs tors. theta energy: -288.753 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -3005.874937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.874937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.732900 (E_RNA) where: Base-Base interactions energy: -2080.824 where: short stacking energy: -809.105 Base-Backbone interact. energy: -2.157 local terms energy: -926.752199 where: bonds (distance) C4'-P energy: -158.419 bonds (distance) P-C4' energy: -177.524 flat angles C4'-P-C4' energy: -197.764 flat angles P-C4'-P energy: -142.672 tors. eta vs tors. theta energy: -250.372 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2918.499702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.499702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.674967 (E_RNA) where: Base-Base interactions energy: -1994.485 where: short stacking energy: -836.459 Base-Backbone interact. energy: -1.223 local terms energy: -925.966428 where: bonds (distance) C4'-P energy: -163.211 bonds (distance) P-C4' energy: -167.237 flat angles C4'-P-C4' energy: -205.741 flat angles P-C4'-P energy: -123.527 tors. eta vs tors. theta energy: -266.251 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2658.262345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.262345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.319825 (E_RNA) where: Base-Base interactions energy: -1869.718 where: short stacking energy: -756.237 Base-Backbone interact. energy: 1.066 local terms energy: -794.668122 where: bonds (distance) C4'-P energy: -141.845 bonds (distance) P-C4' energy: -159.448 flat angles C4'-P-C4' energy: -160.022 flat angles P-C4'-P energy: -111.099 tors. eta vs tors. theta energy: -222.254 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2673.230756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.230756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.599785 (E_RNA) where: Base-Base interactions energy: -1866.295 where: short stacking energy: -745.052 Base-Backbone interact. energy: -0.754 local terms energy: -812.550325 where: bonds (distance) C4'-P energy: -139.934 bonds (distance) P-C4' energy: -147.490 flat angles C4'-P-C4' energy: -178.994 flat angles P-C4'-P energy: -111.954 tors. eta vs tors. theta energy: -234.178 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2410.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.603580 (E_RNA) where: Base-Base interactions energy: -1692.789 where: short stacking energy: -653.183 Base-Backbone interact. energy: 2.102 local terms energy: -724.917270 where: bonds (distance) C4'-P energy: -144.810 bonds (distance) P-C4' energy: -132.992 flat angles C4'-P-C4' energy: -172.909 flat angles P-C4'-P energy: -98.603 tors. eta vs tors. theta energy: -175.604 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2348.068402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.068402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.504444 (E_RNA) where: Base-Base interactions energy: -1606.409 where: short stacking energy: -652.218 Base-Backbone interact. energy: -2.219 local terms energy: -747.877169 where: bonds (distance) C4'-P energy: -150.099 bonds (distance) P-C4' energy: -153.707 flat angles C4'-P-C4' energy: -157.745 flat angles P-C4'-P energy: -84.168 tors. eta vs tors. theta energy: -202.158 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2146.449303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.449303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.731627 (E_RNA) where: Base-Base interactions energy: -1452.095 where: short stacking energy: -595.435 Base-Backbone interact. energy: 0.268 local terms energy: -714.904819 where: bonds (distance) C4'-P energy: -135.735 bonds (distance) P-C4' energy: -157.498 flat angles C4'-P-C4' energy: -148.489 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -191.552 Dist. restrs. and SS energy: 20.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1985.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.758499 (E_RNA) where: Base-Base interactions energy: -1331.347 where: short stacking energy: -521.602 Base-Backbone interact. energy: 2.540 local terms energy: -683.951596 where: bonds (distance) C4'-P energy: -166.497 bonds (distance) P-C4' energy: -124.237 flat angles C4'-P-C4' energy: -152.593 flat angles P-C4'-P energy: -89.118 tors. eta vs tors. theta energy: -151.507 Dist. restrs. and SS energy: 27.517 (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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -3211.639031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.639031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3215.279133 (E_RNA) where: Base-Base interactions energy: -2209.427 where: short stacking energy: -881.117 Base-Backbone interact. energy: -5.014 local terms energy: -1000.837835 where: bonds (distance) C4'-P energy: -184.478 bonds (distance) P-C4' energy: -185.323 flat angles C4'-P-C4' energy: -201.873 flat angles P-C4'-P energy: -141.739 tors. eta vs tors. theta energy: -287.425 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -3140.309856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.309856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.422867 (E_RNA) where: Base-Base interactions energy: -2170.247 where: short stacking energy: -904.717 Base-Backbone interact. energy: 0.769 local terms energy: -973.944746 where: bonds (distance) C4'-P energy: -151.366 bonds (distance) P-C4' energy: -169.884 flat angles C4'-P-C4' energy: -210.603 flat angles P-C4'-P energy: -142.514 tors. eta vs tors. theta energy: -299.578 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2973.189871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.189871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.639018 (E_RNA) where: Base-Base interactions energy: -2037.998 where: short stacking energy: -838.320 Base-Backbone interact. energy: -5.064 local terms energy: -935.576661 where: bonds (distance) C4'-P energy: -179.602 bonds (distance) P-C4' energy: -164.005 flat angles C4'-P-C4' energy: -185.238 flat angles P-C4'-P energy: -133.360 tors. eta vs tors. theta energy: -273.372 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2909.012731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.012731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.728904 (E_RNA) where: Base-Base interactions energy: -1972.637 where: short stacking energy: -808.670 Base-Backbone interact. energy: -1.302 local terms energy: -938.789556 where: bonds (distance) C4'-P energy: -166.973 bonds (distance) P-C4' energy: -174.186 flat angles C4'-P-C4' energy: -202.433 flat angles P-C4'-P energy: -144.472 tors. eta vs tors. theta energy: -250.725 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2670.194792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.194792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.976207 (E_RNA) where: Base-Base interactions energy: -1830.702 where: short stacking energy: -736.177 Base-Backbone interact. energy: -1.681 local terms energy: -842.593274 where: bonds (distance) C4'-P energy: -175.726 bonds (distance) P-C4' energy: -160.638 flat angles C4'-P-C4' energy: -178.117 flat angles P-C4'-P energy: -107.994 tors. eta vs tors. theta energy: -220.118 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2653.819771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.819771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.361236 (E_RNA) where: Base-Base interactions energy: -1811.092 where: short stacking energy: -719.400 Base-Backbone interact. energy: 1.807 local terms energy: -849.076192 where: bonds (distance) C4'-P energy: -150.835 bonds (distance) P-C4' energy: -172.778 flat angles C4'-P-C4' energy: -175.230 flat angles P-C4'-P energy: -123.548 tors. eta vs tors. theta energy: -226.685 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2384.862806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.862806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.419430 (E_RNA) where: Base-Base interactions energy: -1667.591 where: short stacking energy: -670.093 Base-Backbone interact. energy: 3.074 local terms energy: -724.902628 where: bonds (distance) C4'-P energy: -138.123 bonds (distance) P-C4' energy: -150.489 flat angles C4'-P-C4' energy: -155.953 flat angles P-C4'-P energy: -103.795 tors. eta vs tors. theta energy: -176.543 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2353.497400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.497400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.064107 (E_RNA) where: Base-Base interactions energy: -1608.169 where: short stacking energy: -669.715 Base-Backbone interact. energy: -0.536 local terms energy: -754.358742 where: bonds (distance) C4'-P energy: -131.181 bonds (distance) P-C4' energy: -139.659 flat angles C4'-P-C4' energy: -159.717 flat angles P-C4'-P energy: -113.388 tors. eta vs tors. theta energy: -210.413 Dist. restrs. and SS energy: 9.567 (S_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: 260 Temperature: 1.300000 Total energy: -2166.473880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.473880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.612415 (E_RNA) where: Base-Base interactions energy: -1464.627 where: short stacking energy: -621.325 Base-Backbone interact. energy: 2.508 local terms energy: -727.494036 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -172.757 flat angles C4'-P-C4' energy: -177.936 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -173.950 Dist. restrs. and SS energy: 23.139 (S_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: 260 Temperature: 1.350000 Total energy: -1914.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.365790 (E_RNA) where: Base-Base interactions energy: -1286.345 where: short stacking energy: -495.742 Base-Backbone interact. energy: 3.293 local terms energy: -646.313263 where: bonds (distance) C4'-P energy: -154.403 bonds (distance) P-C4' energy: -132.759 flat angles C4'-P-C4' energy: -132.512 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -133.961 Dist. restrs. and SS energy: 15.333 (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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -3248.007745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.007745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.941343 (E_RNA) where: Base-Base interactions energy: -2259.780 where: short stacking energy: -909.780 Base-Backbone interact. energy: -4.065 local terms energy: -988.095543 where: bonds (distance) C4'-P energy: -172.402 bonds (distance) P-C4' energy: -184.931 flat angles C4'-P-C4' energy: -207.701 flat angles P-C4'-P energy: -124.293 tors. eta vs tors. theta energy: -298.769 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -3169.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.678242 (E_RNA) where: Base-Base interactions energy: -2192.532 where: short stacking energy: -916.078 Base-Backbone interact. energy: -2.687 local terms energy: -978.459411 where: bonds (distance) C4'-P energy: -156.648 bonds (distance) P-C4' energy: -185.004 flat angles C4'-P-C4' energy: -207.341 flat angles P-C4'-P energy: -139.446 tors. eta vs tors. theta energy: -290.022 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -3000.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.826064 (E_RNA) where: Base-Base interactions energy: -2071.115 where: short stacking energy: -855.779 Base-Backbone interact. energy: -4.582 local terms energy: -928.129215 where: bonds (distance) C4'-P energy: -172.697 bonds (distance) P-C4' energy: -167.554 flat angles C4'-P-C4' energy: -197.259 flat angles P-C4'-P energy: -135.118 tors. eta vs tors. theta energy: -255.501 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2888.339205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.339205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.805984 (E_RNA) where: Base-Base interactions energy: -1997.485 where: short stacking energy: -829.706 Base-Backbone interact. energy: -0.905 local terms energy: -893.416537 where: bonds (distance) C4'-P energy: -135.318 bonds (distance) P-C4' energy: -173.066 flat angles C4'-P-C4' energy: -205.375 flat angles P-C4'-P energy: -123.638 tors. eta vs tors. theta energy: -256.020 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2705.158990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.158990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.452263 (E_RNA) where: Base-Base interactions energy: -1876.290 where: short stacking energy: -739.664 Base-Backbone interact. energy: 1.288 local terms energy: -836.450050 where: bonds (distance) C4'-P energy: -158.584 bonds (distance) P-C4' energy: -152.642 flat angles C4'-P-C4' energy: -183.849 flat angles P-C4'-P energy: -114.553 tors. eta vs tors. theta energy: -226.822 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2669.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.443268 (E_RNA) where: Base-Base interactions energy: -1822.495 where: short stacking energy: -758.664 Base-Backbone interact. energy: -3.856 local terms energy: -851.092274 where: bonds (distance) C4'-P energy: -159.521 bonds (distance) P-C4' energy: -152.345 flat angles C4'-P-C4' energy: -180.859 flat angles P-C4'-P energy: -111.793 tors. eta vs tors. theta energy: -246.574 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2417.267007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.267007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.830563 (E_RNA) where: Base-Base interactions energy: -1676.524 where: short stacking energy: -672.068 Base-Backbone interact. energy: 2.954 local terms energy: -748.261223 where: bonds (distance) C4'-P energy: -130.661 bonds (distance) P-C4' energy: -159.537 flat angles C4'-P-C4' energy: -157.827 flat angles P-C4'-P energy: -106.401 tors. eta vs tors. theta energy: -193.835 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2299.959399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.959399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.293049 (E_RNA) where: Base-Base interactions energy: -1580.015 where: short stacking energy: -672.714 Base-Backbone interact. energy: -0.883 local terms energy: -728.395380 where: bonds (distance) C4'-P energy: -123.687 bonds (distance) P-C4' energy: -140.112 flat angles C4'-P-C4' energy: -165.920 flat angles P-C4'-P energy: -105.196 tors. eta vs tors. theta energy: -193.480 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2065.297722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.297722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.245312 (E_RNA) where: Base-Base interactions energy: -1406.329 where: short stacking energy: -553.212 Base-Backbone interact. energy: 1.804 local terms energy: -684.721113 where: bonds (distance) C4'-P energy: -117.769 bonds (distance) P-C4' energy: -159.049 flat angles C4'-P-C4' energy: -156.046 flat angles P-C4'-P energy: -93.037 tors. eta vs tors. theta energy: -158.819 Dist. restrs. and SS energy: 23.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1935.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.564895 (E_RNA) where: Base-Base interactions energy: -1283.541 where: short stacking energy: -511.650 Base-Backbone interact. energy: -1.918 local terms energy: -680.105807 where: bonds (distance) C4'-P energy: -128.040 bonds (distance) P-C4' energy: -154.371 flat angles C4'-P-C4' energy: -154.871 flat angles P-C4'-P energy: -88.572 tors. eta vs tors. theta energy: -154.253 Dist. restrs. and SS energy: 29.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -3217.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.028888 (E_RNA) where: Base-Base interactions energy: -2216.302 where: short stacking energy: -898.786 Base-Backbone interact. energy: 0.579 local terms energy: -1005.305751 where: bonds (distance) C4'-P energy: -175.834 bonds (distance) P-C4' energy: -179.784 flat angles C4'-P-C4' energy: -214.322 flat angles P-C4'-P energy: -142.727 tors. eta vs tors. theta energy: -292.638 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -3169.560470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.560470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.855160 (E_RNA) where: Base-Base interactions energy: -2169.223 where: short stacking energy: -922.726 Base-Backbone interact. energy: -2.373 local terms energy: -1000.259020 where: bonds (distance) C4'-P energy: -184.709 bonds (distance) P-C4' energy: -176.086 flat angles C4'-P-C4' energy: -205.986 flat angles P-C4'-P energy: -145.250 tors. eta vs tors. theta energy: -288.228 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2988.573008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.573008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.086959 (E_RNA) where: Base-Base interactions energy: -2063.256 where: short stacking energy: -848.218 Base-Backbone interact. energy: -5.153 local terms energy: -922.677629 where: bonds (distance) C4'-P energy: -166.596 bonds (distance) P-C4' energy: -166.049 flat angles C4'-P-C4' energy: -203.790 flat angles P-C4'-P energy: -121.850 tors. eta vs tors. theta energy: -264.392 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2919.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.058514 (E_RNA) where: Base-Base interactions energy: -2012.982 where: short stacking energy: -828.658 Base-Backbone interact. energy: -2.874 local terms energy: -907.202356 where: bonds (distance) C4'-P energy: -167.940 bonds (distance) P-C4' energy: -159.272 flat angles C4'-P-C4' energy: -188.157 flat angles P-C4'-P energy: -136.085 tors. eta vs tors. theta energy: -255.748 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2710.989322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.989322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.667499 (E_RNA) where: Base-Base interactions energy: -1855.686 where: short stacking energy: -734.006 Base-Backbone interact. energy: -1.611 local terms energy: -857.371251 where: bonds (distance) C4'-P energy: -159.986 bonds (distance) P-C4' energy: -167.072 flat angles C4'-P-C4' energy: -168.743 flat angles P-C4'-P energy: -133.830 tors. eta vs tors. theta energy: -227.740 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2663.783755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.783755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.088211 (E_RNA) where: Base-Base interactions energy: -1839.369 where: short stacking energy: -728.890 Base-Backbone interact. energy: 6.522 local terms energy: -838.240738 where: bonds (distance) C4'-P energy: -172.371 bonds (distance) P-C4' energy: -140.006 flat angles C4'-P-C4' energy: -165.341 flat angles P-C4'-P energy: -121.260 tors. eta vs tors. theta energy: -239.263 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2392.884358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.884358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.826051 (E_RNA) where: Base-Base interactions energy: -1646.306 where: short stacking energy: -677.374 Base-Backbone interact. energy: 1.541 local terms energy: -752.061358 where: bonds (distance) C4'-P energy: -166.581 bonds (distance) P-C4' energy: -139.342 flat angles C4'-P-C4' energy: -157.138 flat angles P-C4'-P energy: -105.554 tors. eta vs tors. theta energy: -183.447 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2311.008459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.008459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.549149 (E_RNA) where: Base-Base interactions energy: -1582.501 where: short stacking energy: -638.102 Base-Backbone interact. energy: 2.161 local terms energy: -739.208860 where: bonds (distance) C4'-P energy: -128.515 bonds (distance) P-C4' energy: -160.261 flat angles C4'-P-C4' energy: -155.848 flat angles P-C4'-P energy: -108.652 tors. eta vs tors. theta energy: -185.933 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2142.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.452019 (E_RNA) where: Base-Base interactions energy: -1455.008 where: short stacking energy: -571.189 Base-Backbone interact. energy: 0.946 local terms energy: -721.390017 where: bonds (distance) C4'-P energy: -150.427 bonds (distance) P-C4' energy: -155.231 flat angles C4'-P-C4' energy: -156.058 flat angles P-C4'-P energy: -88.846 tors. eta vs tors. theta energy: -170.828 Dist. restrs. and SS energy: 32.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1997.293181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.293181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.771293 (E_RNA) where: Base-Base interactions energy: -1375.453 where: short stacking energy: -519.718 Base-Backbone interact. energy: -1.130 local terms energy: -639.188825 where: bonds (distance) C4'-P energy: -140.169 bonds (distance) P-C4' energy: -125.254 flat angles C4'-P-C4' energy: -147.270 flat angles P-C4'-P energy: -85.820 tors. eta vs tors. theta energy: -140.675 Dist. restrs. and SS energy: 18.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -3213.739759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.739759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.388008 (E_RNA) where: Base-Base interactions energy: -2219.223 where: short stacking energy: -931.507 Base-Backbone interact. energy: -0.867 local terms energy: -996.297293 where: bonds (distance) C4'-P energy: -178.667 bonds (distance) P-C4' energy: -186.664 flat angles C4'-P-C4' energy: -210.745 flat angles P-C4'-P energy: -133.905 tors. eta vs tors. theta energy: -286.316 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -3185.306262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.306262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.815773 (E_RNA) where: Base-Base interactions energy: -2179.624 where: short stacking energy: -912.629 Base-Backbone interact. energy: -3.087 local terms energy: -1007.105146 where: bonds (distance) C4'-P energy: -201.769 bonds (distance) P-C4' energy: -182.054 flat angles C4'-P-C4' energy: -190.221 flat angles P-C4'-P energy: -142.179 tors. eta vs tors. theta energy: -290.883 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2966.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.318212 (E_RNA) where: Base-Base interactions energy: -2019.639 where: short stacking energy: -853.857 Base-Backbone interact. energy: -3.482 local terms energy: -948.197160 where: bonds (distance) C4'-P energy: -175.171 bonds (distance) P-C4' energy: -181.929 flat angles C4'-P-C4' energy: -192.468 flat angles P-C4'-P energy: -133.018 tors. eta vs tors. theta energy: -265.611 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2855.859885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.859885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.485809 (E_RNA) where: Base-Base interactions energy: -1964.088 where: short stacking energy: -794.018 Base-Backbone interact. energy: -3.937 local terms energy: -891.461172 where: bonds (distance) C4'-P energy: -155.954 bonds (distance) P-C4' energy: -164.634 flat angles C4'-P-C4' energy: -185.658 flat angles P-C4'-P energy: -121.199 tors. eta vs tors. theta energy: -264.017 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2710.438797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.438797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.825496 (E_RNA) where: Base-Base interactions energy: -1853.156 where: short stacking energy: -736.316 Base-Backbone interact. energy: 0.040 local terms energy: -862.709684 where: bonds (distance) C4'-P energy: -151.262 bonds (distance) P-C4' energy: -151.845 flat angles C4'-P-C4' energy: -192.822 flat angles P-C4'-P energy: -127.367 tors. eta vs tors. theta energy: -239.413 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2652.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.312750 (E_RNA) where: Base-Base interactions energy: -1842.181 where: short stacking energy: -750.098 Base-Backbone interact. energy: 4.014 local terms energy: -819.146368 where: bonds (distance) C4'-P energy: -154.745 bonds (distance) P-C4' energy: -156.163 flat angles C4'-P-C4' energy: -162.254 flat angles P-C4'-P energy: -110.342 tors. eta vs tors. theta energy: -235.642 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2445.184281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.184281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.247790 (E_RNA) where: Base-Base interactions energy: -1672.695 where: short stacking energy: -689.438 Base-Backbone interact. energy: -2.688 local terms energy: -773.863900 where: bonds (distance) C4'-P energy: -136.109 bonds (distance) P-C4' energy: -161.211 flat angles C4'-P-C4' energy: -171.692 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -199.852 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2337.326241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.326241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.905702 (E_RNA) where: Base-Base interactions energy: -1630.458 where: short stacking energy: -653.751 Base-Backbone interact. energy: 1.744 local terms energy: -712.191511 where: bonds (distance) C4'-P energy: -127.261 bonds (distance) P-C4' energy: -123.559 flat angles C4'-P-C4' energy: -174.802 flat angles P-C4'-P energy: -101.446 tors. eta vs tors. theta energy: -185.123 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2080.728492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.728492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.574003 (E_RNA) where: Base-Base interactions energy: -1399.410 where: short stacking energy: -580.699 Base-Backbone interact. energy: 4.346 local terms energy: -713.509985 where: bonds (distance) C4'-P energy: -153.713 bonds (distance) P-C4' energy: -158.213 flat angles C4'-P-C4' energy: -170.828 flat angles P-C4'-P energy: -81.161 tors. eta vs tors. theta energy: -149.595 Dist. restrs. and SS energy: 27.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -2041.191940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.191940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.124678 (E_RNA) where: Base-Base interactions energy: -1372.743 where: short stacking energy: -577.960 Base-Backbone interact. energy: 0.442 local terms energy: -696.824427 where: bonds (distance) C4'-P energy: -142.417 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -164.013 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -181.263 Dist. restrs. and SS energy: 27.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -3231.461807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.050283 (E_RNA) where: Base-Base interactions energy: -2254.060 where: short stacking energy: -912.302 Base-Backbone interact. energy: -2.319 local terms energy: -978.671649 where: bonds (distance) C4'-P energy: -164.778 bonds (distance) P-C4' energy: -191.090 flat angles C4'-P-C4' energy: -204.714 flat angles P-C4'-P energy: -123.546 tors. eta vs tors. theta energy: -294.545 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -3168.758491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.758491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.306227 (E_RNA) where: Base-Base interactions energy: -2153.177 where: short stacking energy: -893.518 Base-Backbone interact. energy: -1.189 local terms energy: -1017.940486 where: bonds (distance) C4'-P energy: -192.381 bonds (distance) P-C4' energy: -177.912 flat angles C4'-P-C4' energy: -217.406 flat angles P-C4'-P energy: -150.397 tors. eta vs tors. theta energy: -279.845 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2997.481784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.481784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.987804 (E_RNA) where: Base-Base interactions energy: -2088.178 where: short stacking energy: -843.234 Base-Backbone interact. energy: -5.966 local terms energy: -905.843402 where: bonds (distance) C4'-P energy: -162.349 bonds (distance) P-C4' energy: -178.943 flat angles C4'-P-C4' energy: -177.760 flat angles P-C4'-P energy: -124.196 tors. eta vs tors. theta energy: -262.596 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2818.977049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.977049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.211540 (E_RNA) where: Base-Base interactions energy: -1912.516 where: short stacking energy: -780.196 Base-Backbone interact. energy: -4.997 local terms energy: -906.699119 where: bonds (distance) C4'-P energy: -163.283 bonds (distance) P-C4' energy: -181.024 flat angles C4'-P-C4' energy: -176.631 flat angles P-C4'-P energy: -133.556 tors. eta vs tors. theta energy: -252.204 Dist. restrs. and SS energy: 5.234 (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: 264 Temperature: 1.100000 Total energy: -2704.352241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.352241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.729287 (E_RNA) where: Base-Base interactions energy: -1853.246 where: short stacking energy: -756.043 Base-Backbone interact. energy: -1.554 local terms energy: -854.929541 where: bonds (distance) C4'-P energy: -159.051 bonds (distance) P-C4' energy: -151.326 flat angles C4'-P-C4' energy: -187.841 flat angles P-C4'-P energy: -130.051 tors. eta vs tors. theta energy: -226.660 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2669.192440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.192440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.756840 (E_RNA) where: Base-Base interactions energy: -1869.090 where: short stacking energy: -770.387 Base-Backbone interact. energy: 1.660 local terms energy: -807.326994 where: bonds (distance) C4'-P energy: -148.420 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -173.569 flat angles P-C4'-P energy: -116.416 tors. eta vs tors. theta energy: -225.892 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2439.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.719086 (E_RNA) where: Base-Base interactions energy: -1662.122 where: short stacking energy: -679.734 Base-Backbone interact. energy: -0.223 local terms energy: -783.373979 where: bonds (distance) C4'-P energy: -145.938 bonds (distance) P-C4' energy: -149.358 flat angles C4'-P-C4' energy: -179.870 flat angles P-C4'-P energy: -111.347 tors. eta vs tors. theta energy: -196.862 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2355.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.341721 (E_RNA) where: Base-Base interactions energy: -1586.044 where: short stacking energy: -671.751 Base-Backbone interact. energy: 0.755 local terms energy: -783.052968 where: bonds (distance) C4'-P energy: -139.173 bonds (distance) P-C4' energy: -161.019 flat angles C4'-P-C4' energy: -167.639 flat angles P-C4'-P energy: -120.860 tors. eta vs tors. theta energy: -194.362 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2068.196088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.196088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.976012 (E_RNA) where: Base-Base interactions energy: -1403.918 where: short stacking energy: -569.141 Base-Backbone interact. energy: -2.232 local terms energy: -677.825371 where: bonds (distance) C4'-P energy: -129.196 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -138.347 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -181.387 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -2123.376878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.376878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.182598 (E_RNA) where: Base-Base interactions energy: -1433.872 where: short stacking energy: -590.297 Base-Backbone interact. energy: 1.074 local terms energy: -703.384091 where: bonds (distance) C4'-P energy: -144.897 bonds (distance) P-C4' energy: -142.254 flat angles C4'-P-C4' energy: -154.701 flat angles P-C4'-P energy: -80.520 tors. eta vs tors. theta energy: -181.012 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -3248.858643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.858643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.804349 (E_RNA) where: Base-Base interactions energy: -2214.281 where: short stacking energy: -919.871 Base-Backbone interact. energy: -0.241 local terms energy: -1038.281974 where: bonds (distance) C4'-P energy: -186.875 bonds (distance) P-C4' energy: -188.483 flat angles C4'-P-C4' energy: -213.086 flat angles P-C4'-P energy: -150.444 tors. eta vs tors. theta energy: -299.394 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -3207.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.210531 (E_RNA) where: Base-Base interactions energy: -2200.072 where: short stacking energy: -900.342 Base-Backbone interact. energy: -1.836 local terms energy: -1008.301929 where: bonds (distance) C4'-P energy: -161.146 bonds (distance) P-C4' energy: -185.889 flat angles C4'-P-C4' energy: -209.440 flat angles P-C4'-P energy: -148.283 tors. eta vs tors. theta energy: -303.544 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2978.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.401959 (E_RNA) where: Base-Base interactions energy: -2058.214 where: short stacking energy: -834.591 Base-Backbone interact. energy: -1.282 local terms energy: -923.906118 where: bonds (distance) C4'-P energy: -166.347 bonds (distance) P-C4' energy: -155.503 flat angles C4'-P-C4' energy: -212.717 flat angles P-C4'-P energy: -127.453 tors. eta vs tors. theta energy: -261.886 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2880.999423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.999423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.377347 (E_RNA) where: Base-Base interactions energy: -1967.149 where: short stacking energy: -816.138 Base-Backbone interact. energy: -2.638 local terms energy: -916.590144 where: bonds (distance) C4'-P energy: -150.571 bonds (distance) P-C4' energy: -164.509 flat angles C4'-P-C4' energy: -196.169 flat angles P-C4'-P energy: -137.747 tors. eta vs tors. theta energy: -267.594 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2679.375797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.375797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.289031 (E_RNA) where: Base-Base interactions energy: -1855.231 where: short stacking energy: -741.577 Base-Backbone interact. energy: -1.593 local terms energy: -826.465348 where: bonds (distance) C4'-P energy: -154.096 bonds (distance) P-C4' energy: -158.800 flat angles C4'-P-C4' energy: -162.135 flat angles P-C4'-P energy: -127.280 tors. eta vs tors. theta energy: -224.154 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2717.208919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.208919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.689403 (E_RNA) where: Base-Base interactions energy: -1874.464 where: short stacking energy: -762.176 Base-Backbone interact. energy: 5.369 local terms energy: -851.595225 where: bonds (distance) C4'-P energy: -164.423 bonds (distance) P-C4' energy: -172.128 flat angles C4'-P-C4' energy: -158.391 flat angles P-C4'-P energy: -111.527 tors. eta vs tors. theta energy: -245.126 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2481.160674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.382199 (E_RNA) where: Base-Base interactions energy: -1687.722 where: short stacking energy: -705.228 Base-Backbone interact. energy: 3.236 local terms energy: -801.896938 where: bonds (distance) C4'-P energy: -156.896 bonds (distance) P-C4' energy: -150.157 flat angles C4'-P-C4' energy: -164.326 flat angles P-C4'-P energy: -105.373 tors. eta vs tors. theta energy: -225.146 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2340.531417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.531417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.086546 (E_RNA) where: Base-Base interactions energy: -1623.251 where: short stacking energy: -674.758 Base-Backbone interact. energy: -1.667 local terms energy: -724.168597 where: bonds (distance) C4'-P energy: -130.324 bonds (distance) P-C4' energy: -139.026 flat angles C4'-P-C4' energy: -156.119 flat angles P-C4'-P energy: -104.780 tors. eta vs tors. theta energy: -193.919 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2140.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.685347 (E_RNA) where: Base-Base interactions energy: -1444.078 where: short stacking energy: -568.285 Base-Backbone interact. energy: -0.737 local terms energy: -714.869981 where: bonds (distance) C4'-P energy: -130.459 bonds (distance) P-C4' energy: -164.481 flat angles C4'-P-C4' energy: -156.151 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -158.145 Dist. restrs. and SS energy: 18.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -2094.814760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.814760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.054197 (E_RNA) where: Base-Base interactions energy: -1447.504 where: short stacking energy: -556.420 Base-Backbone interact. energy: 1.416 local terms energy: -673.966057 where: bonds (distance) C4'-P energy: -142.531 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -153.870 flat angles P-C4'-P energy: -92.266 tors. eta vs tors. theta energy: -156.896 Dist. restrs. and SS energy: 25.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -3250.958527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.958527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.241287 (E_RNA) where: Base-Base interactions energy: -2271.225 where: short stacking energy: -881.950 Base-Backbone interact. energy: 0.736 local terms energy: -982.753055 where: bonds (distance) C4'-P energy: -172.719 bonds (distance) P-C4' energy: -187.086 flat angles C4'-P-C4' energy: -196.488 flat angles P-C4'-P energy: -141.528 tors. eta vs tors. theta energy: -284.933 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -3183.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.122855 (E_RNA) where: Base-Base interactions energy: -2184.684 where: short stacking energy: -893.477 Base-Backbone interact. energy: 2.433 local terms energy: -1004.871417 where: bonds (distance) C4'-P energy: -169.984 bonds (distance) P-C4' energy: -184.635 flat angles C4'-P-C4' energy: -207.342 flat angles P-C4'-P energy: -158.741 tors. eta vs tors. theta energy: -284.170 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2971.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.924033 (E_RNA) where: Base-Base interactions energy: -2076.679 where: short stacking energy: -838.739 Base-Backbone interact. energy: -0.705 local terms energy: -897.540657 where: bonds (distance) C4'-P energy: -156.983 bonds (distance) P-C4' energy: -175.810 flat angles C4'-P-C4' energy: -185.408 flat angles P-C4'-P energy: -118.008 tors. eta vs tors. theta energy: -261.332 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2883.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.895922 (E_RNA) where: Base-Base interactions energy: -1983.410 where: short stacking energy: -821.991 Base-Backbone interact. energy: -0.395 local terms energy: -903.090863 where: bonds (distance) C4'-P energy: -159.964 bonds (distance) P-C4' energy: -163.720 flat angles C4'-P-C4' energy: -197.766 flat angles P-C4'-P energy: -115.915 tors. eta vs tors. theta energy: -265.725 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2726.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.854261 (E_RNA) where: Base-Base interactions energy: -1853.686 where: short stacking energy: -753.507 Base-Backbone interact. energy: 0.889 local terms energy: -884.057019 where: bonds (distance) C4'-P energy: -162.580 bonds (distance) P-C4' energy: -164.130 flat angles C4'-P-C4' energy: -197.756 flat angles P-C4'-P energy: -124.612 tors. eta vs tors. theta energy: -234.979 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2675.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.912890 (E_RNA) where: Base-Base interactions energy: -1841.733 where: short stacking energy: -732.285 Base-Backbone interact. energy: -1.744 local terms energy: -838.436201 where: bonds (distance) C4'-P energy: -149.337 bonds (distance) P-C4' energy: -154.649 flat angles C4'-P-C4' energy: -182.097 flat angles P-C4'-P energy: -106.675 tors. eta vs tors. theta energy: -245.678 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2410.895240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.895240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.838913 (E_RNA) where: Base-Base interactions energy: -1647.488 where: short stacking energy: -668.044 Base-Backbone interact. energy: -2.044 local terms energy: -764.306297 where: bonds (distance) C4'-P energy: -139.289 bonds (distance) P-C4' energy: -151.994 flat angles C4'-P-C4' energy: -152.492 flat angles P-C4'-P energy: -122.859 tors. eta vs tors. theta energy: -197.672 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2348.875881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.875881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.518202 (E_RNA) where: Base-Base interactions energy: -1612.982 where: short stacking energy: -662.746 Base-Backbone interact. energy: -1.694 local terms energy: -745.842897 where: bonds (distance) C4'-P energy: -147.870 bonds (distance) P-C4' energy: -126.076 flat angles C4'-P-C4' energy: -152.017 flat angles P-C4'-P energy: -116.490 tors. eta vs tors. theta energy: -203.389 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2094.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.884452 (E_RNA) where: Base-Base interactions energy: -1409.366 where: short stacking energy: -547.224 Base-Backbone interact. energy: -2.515 local terms energy: -705.002885 where: bonds (distance) C4'-P energy: -163.235 bonds (distance) P-C4' energy: -153.013 flat angles C4'-P-C4' energy: -142.255 flat angles P-C4'-P energy: -101.120 tors. eta vs tors. theta energy: -145.379 Dist. restrs. and SS energy: 22.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -2080.220714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.220714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.624066 (E_RNA) where: Base-Base interactions energy: -1424.594 where: short stacking energy: -553.286 Base-Backbone interact. energy: 0.648 local terms energy: -672.677682 where: bonds (distance) C4'-P energy: -135.304 bonds (distance) P-C4' energy: -143.248 flat angles C4'-P-C4' energy: -152.943 flat angles P-C4'-P energy: -96.554 tors. eta vs tors. theta energy: -144.629 Dist. restrs. and SS energy: 16.403 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3236.686084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.686084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.545710 (E_RNA) where: Base-Base interactions energy: -2253.007 where: short stacking energy: -927.582 Base-Backbone interact. energy: -4.250 local terms energy: -983.288293 where: bonds (distance) C4'-P energy: -185.577 bonds (distance) P-C4' energy: -167.465 flat angles C4'-P-C4' energy: -213.192 flat angles P-C4'-P energy: -128.262 tors. eta vs tors. theta energy: -288.792 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -3157.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.252049 (E_RNA) where: Base-Base interactions energy: -2175.671 where: short stacking energy: -891.912 Base-Backbone interact. energy: -3.176 local terms energy: -982.404879 where: bonds (distance) C4'-P energy: -167.019 bonds (distance) P-C4' energy: -182.113 flat angles C4'-P-C4' energy: -204.560 flat angles P-C4'-P energy: -121.614 tors. eta vs tors. theta energy: -307.099 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2983.849805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.849805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.291255 (E_RNA) where: Base-Base interactions energy: -2058.945 where: short stacking energy: -832.939 Base-Backbone interact. energy: -3.585 local terms energy: -925.761487 where: bonds (distance) C4'-P energy: -147.545 bonds (distance) P-C4' energy: -174.590 flat angles C4'-P-C4' energy: -219.023 flat angles P-C4'-P energy: -124.062 tors. eta vs tors. theta energy: -260.541 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2929.407173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.803325 (E_RNA) where: Base-Base interactions energy: -2004.302 where: short stacking energy: -825.258 Base-Backbone interact. energy: -0.502 local terms energy: -928.999315 where: bonds (distance) C4'-P energy: -163.340 bonds (distance) P-C4' energy: -162.529 flat angles C4'-P-C4' energy: -201.031 flat angles P-C4'-P energy: -133.039 tors. eta vs tors. theta energy: -269.061 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2715.927799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.927799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.145516 (E_RNA) where: Base-Base interactions energy: -1863.722 where: short stacking energy: -763.995 Base-Backbone interact. energy: -1.295 local terms energy: -859.127662 where: bonds (distance) C4'-P energy: -162.568 bonds (distance) P-C4' energy: -160.787 flat angles C4'-P-C4' energy: -180.732 flat angles P-C4'-P energy: -117.864 tors. eta vs tors. theta energy: -237.177 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2674.571850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.571850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.612980 (E_RNA) where: Base-Base interactions energy: -1845.440 where: short stacking energy: -753.293 Base-Backbone interact. energy: -2.289 local terms energy: -832.884615 where: bonds (distance) C4'-P energy: -155.655 bonds (distance) P-C4' energy: -141.360 flat angles C4'-P-C4' energy: -185.414 flat angles P-C4'-P energy: -119.314 tors. eta vs tors. theta energy: -231.143 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2471.579415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.579415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.545825 (E_RNA) where: Base-Base interactions energy: -1660.102 where: short stacking energy: -685.112 Base-Backbone interact. energy: -4.249 local terms energy: -819.194949 where: bonds (distance) C4'-P energy: -157.002 bonds (distance) P-C4' energy: -166.898 flat angles C4'-P-C4' energy: -167.327 flat angles P-C4'-P energy: -121.810 tors. eta vs tors. theta energy: -206.157 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2375.006729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.006729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.567322 (E_RNA) where: Base-Base interactions energy: -1642.428 where: short stacking energy: -647.701 Base-Backbone interact. energy: -3.851 local terms energy: -742.288148 where: bonds (distance) C4'-P energy: -146.525 bonds (distance) P-C4' energy: -144.394 flat angles C4'-P-C4' energy: -150.394 flat angles P-C4'-P energy: -99.567 tors. eta vs tors. theta energy: -201.408 Dist. restrs. and SS energy: 13.561 (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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2037.123076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.123076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.269781 (E_RNA) where: Base-Base interactions energy: -1395.671 where: short stacking energy: -551.971 Base-Backbone interact. energy: 3.091 local terms energy: -669.689060 where: bonds (distance) C4'-P energy: -122.601 bonds (distance) P-C4' energy: -159.508 flat angles C4'-P-C4' energy: -149.695 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -147.771 Dist. restrs. and SS energy: 25.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1993.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.917428 (E_RNA) where: Base-Base interactions energy: -1351.274 where: short stacking energy: -542.745 Base-Backbone interact. energy: 3.038 local terms energy: -664.681083 where: bonds (distance) C4'-P energy: -131.577 bonds (distance) P-C4' energy: -151.924 flat angles C4'-P-C4' energy: -133.360 flat angles P-C4'-P energy: -91.489 tors. eta vs tors. theta energy: -156.331 Dist. restrs. and SS energy: 19.232 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -3263.422829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.422829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.762053 (E_RNA) where: Base-Base interactions energy: -2271.946 where: short stacking energy: -937.360 Base-Backbone interact. energy: -3.274 local terms energy: -992.541975 where: bonds (distance) C4'-P energy: -189.433 bonds (distance) P-C4' energy: -180.818 flat angles C4'-P-C4' energy: -199.584 flat angles P-C4'-P energy: -126.556 tors. eta vs tors. theta energy: -296.151 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -3147.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.229158 (E_RNA) where: Base-Base interactions energy: -2153.967 where: short stacking energy: -894.746 Base-Backbone interact. energy: -5.999 local terms energy: -991.263305 where: bonds (distance) C4'-P energy: -167.693 bonds (distance) P-C4' energy: -197.515 flat angles C4'-P-C4' energy: -196.590 flat angles P-C4'-P energy: -143.119 tors. eta vs tors. theta energy: -286.345 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2990.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.285133 (E_RNA) where: Base-Base interactions energy: -2065.970 where: short stacking energy: -878.197 Base-Backbone interact. energy: -1.596 local terms energy: -927.719780 where: bonds (distance) C4'-P energy: -150.373 bonds (distance) P-C4' energy: -167.798 flat angles C4'-P-C4' energy: -206.085 flat angles P-C4'-P energy: -126.464 tors. eta vs tors. theta energy: -276.999 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2921.041573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.768451 (E_RNA) where: Base-Base interactions energy: -1991.556 where: short stacking energy: -828.565 Base-Backbone interact. energy: -0.248 local terms energy: -933.964258 where: bonds (distance) C4'-P energy: -170.223 bonds (distance) P-C4' energy: -176.358 flat angles C4'-P-C4' energy: -190.612 flat angles P-C4'-P energy: -131.226 tors. eta vs tors. theta energy: -265.546 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2696.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.547305 (E_RNA) where: Base-Base interactions energy: -1832.746 where: short stacking energy: -774.674 Base-Backbone interact. energy: 0.976 local terms energy: -870.777542 where: bonds (distance) C4'-P energy: -175.669 bonds (distance) P-C4' energy: -166.158 flat angles C4'-P-C4' energy: -190.240 flat angles P-C4'-P energy: -104.453 tors. eta vs tors. theta energy: -234.258 Dist. restrs. and SS energy: 5.971 (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: 268 Temperature: 1.150000 Total energy: -2649.154703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.154703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.533391 (E_RNA) where: Base-Base interactions energy: -1788.671 where: short stacking energy: -722.403 Base-Backbone interact. energy: -1.848 local terms energy: -864.013628 where: bonds (distance) C4'-P energy: -161.265 bonds (distance) P-C4' energy: -173.501 flat angles C4'-P-C4' energy: -173.192 flat angles P-C4'-P energy: -125.978 tors. eta vs tors. theta energy: -230.077 Dist. restrs. and SS energy: 5.379 (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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2396.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.611488 (E_RNA) where: Base-Base interactions energy: -1632.211 where: short stacking energy: -676.632 Base-Backbone interact. energy: -1.949 local terms energy: -776.451264 where: bonds (distance) C4'-P energy: -166.151 bonds (distance) P-C4' energy: -138.266 flat angles C4'-P-C4' energy: -167.056 flat angles P-C4'-P energy: -101.677 tors. eta vs tors. theta energy: -203.300 Dist. restrs. and SS energy: 13.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2307.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.346449 (E_RNA) where: Base-Base interactions energy: -1586.975 where: short stacking energy: -655.347 Base-Backbone interact. energy: -0.503 local terms energy: -727.868262 where: bonds (distance) C4'-P energy: -141.284 bonds (distance) P-C4' energy: -150.704 flat angles C4'-P-C4' energy: -151.595 flat angles P-C4'-P energy: -104.726 tors. eta vs tors. theta energy: -179.559 Dist. restrs. and SS energy: 8.315 (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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2134.974016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.974016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.399443 (E_RNA) where: Base-Base interactions energy: -1442.425 where: short stacking energy: -570.644 Base-Backbone interact. energy: -1.768 local terms energy: -708.206024 where: bonds (distance) C4'-P energy: -131.335 bonds (distance) P-C4' energy: -153.100 flat angles C4'-P-C4' energy: -163.314 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -160.810 Dist. restrs. and SS energy: 17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1997.244769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.244769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.806640 (E_RNA) where: Base-Base interactions energy: -1374.868 where: short stacking energy: -534.226 Base-Backbone interact. energy: -2.348 local terms energy: -640.590661 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -129.653 flat angles C4'-P-C4' energy: -158.229 flat angles P-C4'-P energy: -102.291 tors. eta vs tors. theta energy: -124.790 Dist. restrs. and SS energy: 20.562 (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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -3285.854956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.854956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.420295 (E_RNA) where: Base-Base interactions energy: -2291.295 where: short stacking energy: -920.530 Base-Backbone interact. energy: -3.686 local terms energy: -993.439117 where: bonds (distance) C4'-P energy: -164.590 bonds (distance) P-C4' energy: -175.803 flat angles C4'-P-C4' energy: -219.380 flat angles P-C4'-P energy: -136.654 tors. eta vs tors. theta energy: -297.012 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -3140.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.889944 (E_RNA) where: Base-Base interactions energy: -2170.528 where: short stacking energy: -902.290 Base-Backbone interact. energy: -0.509 local terms energy: -972.852239 where: bonds (distance) C4'-P energy: -165.911 bonds (distance) P-C4' energy: -168.141 flat angles C4'-P-C4' energy: -199.520 flat angles P-C4'-P energy: -157.546 tors. eta vs tors. theta energy: -281.735 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2990.550606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.550606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.884323 (E_RNA) where: Base-Base interactions energy: -2068.475 where: short stacking energy: -884.608 Base-Backbone interact. energy: -2.113 local terms energy: -923.296480 where: bonds (distance) C4'-P energy: -157.355 bonds (distance) P-C4' energy: -147.430 flat angles C4'-P-C4' energy: -194.191 flat angles P-C4'-P energy: -146.357 tors. eta vs tors. theta energy: -277.964 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2883.834286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.834286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.039083 (E_RNA) where: Base-Base interactions energy: -1966.322 where: short stacking energy: -811.525 Base-Backbone interact. energy: -4.110 local terms energy: -916.606808 where: bonds (distance) C4'-P energy: -164.133 bonds (distance) P-C4' energy: -168.035 flat angles C4'-P-C4' energy: -194.182 flat angles P-C4'-P energy: -132.086 tors. eta vs tors. theta energy: -258.171 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2723.778502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.778502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.318449 (E_RNA) where: Base-Base interactions energy: -1860.555 where: short stacking energy: -745.983 Base-Backbone interact. energy: -1.062 local terms energy: -865.700799 where: bonds (distance) C4'-P energy: -147.378 bonds (distance) P-C4' energy: -164.351 flat angles C4'-P-C4' energy: -193.137 flat angles P-C4'-P energy: -118.328 tors. eta vs tors. theta energy: -242.507 Dist. restrs. and SS energy: 3.540 (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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2666.165510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.165510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.290438 (E_RNA) where: Base-Base interactions energy: -1832.503 where: short stacking energy: -741.523 Base-Backbone interact. energy: -3.881 local terms energy: -834.906644 where: bonds (distance) C4'-P energy: -162.672 bonds (distance) P-C4' energy: -164.212 flat angles C4'-P-C4' energy: -173.320 flat angles P-C4'-P energy: -105.631 tors. eta vs tors. theta energy: -229.071 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2517.322703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.322703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.294719 (E_RNA) where: Base-Base interactions energy: -1705.120 where: short stacking energy: -712.451 Base-Backbone interact. energy: -1.239 local terms energy: -817.935541 where: bonds (distance) C4'-P energy: -136.561 bonds (distance) P-C4' energy: -148.937 flat angles C4'-P-C4' energy: -189.721 flat angles P-C4'-P energy: -123.249 tors. eta vs tors. theta energy: -219.467 Dist. restrs. and SS energy: 6.972 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2319.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.071774 (E_RNA) where: Base-Base interactions energy: -1585.651 where: short stacking energy: -673.715 Base-Backbone interact. energy: -0.490 local terms energy: -742.930847 where: bonds (distance) C4'-P energy: -155.850 bonds (distance) P-C4' energy: -147.671 flat angles C4'-P-C4' energy: -154.400 flat angles P-C4'-P energy: -96.554 tors. eta vs tors. theta energy: -188.455 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2163.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.554983 (E_RNA) where: Base-Base interactions energy: -1464.975 where: short stacking energy: -595.610 Base-Backbone interact. energy: -2.112 local terms energy: -714.468323 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -149.963 flat angles C4'-P-C4' energy: -158.801 flat angles P-C4'-P energy: -90.267 tors. eta vs tors. theta energy: -175.714 Dist. restrs. and SS energy: 18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -2020.592866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.592866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.331765 (E_RNA) where: Base-Base interactions energy: -1407.046 where: short stacking energy: -570.136 Base-Backbone interact. energy: -1.145 local terms energy: -643.141432 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -130.755 flat angles C4'-P-C4' energy: -132.091 flat angles P-C4'-P energy: -98.182 tors. eta vs tors. theta energy: -161.987 Dist. restrs. and SS energy: 30.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -3281.042569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.042569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.325512 (E_RNA) where: Base-Base interactions energy: -2278.006 where: short stacking energy: -940.153 Base-Backbone interact. energy: -1.508 local terms energy: -1003.811505 where: bonds (distance) C4'-P energy: -173.983 bonds (distance) P-C4' energy: -183.497 flat angles C4'-P-C4' energy: -206.584 flat angles P-C4'-P energy: -139.557 tors. eta vs tors. theta energy: -300.191 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -3138.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.810974 (E_RNA) where: Base-Base interactions energy: -2177.213 where: short stacking energy: -881.003 Base-Backbone interact. energy: -4.426 local terms energy: -962.172493 where: bonds (distance) C4'-P energy: -162.071 bonds (distance) P-C4' energy: -176.615 flat angles C4'-P-C4' energy: -212.824 flat angles P-C4'-P energy: -135.522 tors. eta vs tors. theta energy: -275.140 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2990.887236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.887236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.665546 (E_RNA) where: Base-Base interactions energy: -2035.095 where: short stacking energy: -861.949 Base-Backbone interact. energy: -2.493 local terms energy: -956.078080 where: bonds (distance) C4'-P energy: -181.683 bonds (distance) P-C4' energy: -179.201 flat angles C4'-P-C4' energy: -196.055 flat angles P-C4'-P energy: -130.481 tors. eta vs tors. theta energy: -268.657 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2886.185987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.185987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.074990 (E_RNA) where: Base-Base interactions energy: -2002.115 where: short stacking energy: -823.248 Base-Backbone interact. energy: -3.913 local terms energy: -884.046517 where: bonds (distance) C4'-P energy: -150.039 bonds (distance) P-C4' energy: -149.272 flat angles C4'-P-C4' energy: -201.211 flat angles P-C4'-P energy: -138.260 tors. eta vs tors. theta energy: -245.265 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2755.079073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.079073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.336297 (E_RNA) where: Base-Base interactions energy: -1880.608 where: short stacking energy: -782.165 Base-Backbone interact. energy: -5.311 local terms energy: -874.417012 where: bonds (distance) C4'-P energy: -162.298 bonds (distance) P-C4' energy: -155.090 flat angles C4'-P-C4' energy: -187.407 flat angles P-C4'-P energy: -131.064 tors. eta vs tors. theta energy: -238.558 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2664.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.408329 (E_RNA) where: Base-Base interactions energy: -1796.593 where: short stacking energy: -740.362 Base-Backbone interact. energy: -2.400 local terms energy: -870.415223 where: bonds (distance) C4'-P energy: -162.501 bonds (distance) P-C4' energy: -153.299 flat angles C4'-P-C4' energy: -191.586 flat angles P-C4'-P energy: -126.018 tors. eta vs tors. theta energy: -237.011 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2444.863466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.863466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.481253 (E_RNA) where: Base-Base interactions energy: -1639.020 where: short stacking energy: -678.086 Base-Backbone interact. energy: -1.210 local terms energy: -809.250929 where: bonds (distance) C4'-P energy: -150.473 bonds (distance) P-C4' energy: -127.114 flat angles C4'-P-C4' energy: -191.329 flat angles P-C4'-P energy: -134.134 tors. eta vs tors. theta energy: -206.201 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2341.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.466707 (E_RNA) where: Base-Base interactions energy: -1596.928 where: short stacking energy: -666.947 Base-Backbone interact. energy: 3.116 local terms energy: -755.655047 where: bonds (distance) C4'-P energy: -144.041 bonds (distance) P-C4' energy: -157.101 flat angles C4'-P-C4' energy: -176.773 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -194.301 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2116.236881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.236881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.581277 (E_RNA) where: Base-Base interactions energy: -1441.620 where: short stacking energy: -561.966 Base-Backbone interact. energy: 0.289 local terms energy: -698.249944 where: bonds (distance) C4'-P energy: -134.776 bonds (distance) P-C4' energy: -148.954 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -101.539 tors. eta vs tors. theta energy: -167.128 Dist. restrs. and SS energy: 23.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1966.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.168278 (E_RNA) where: Base-Base interactions energy: -1336.983 where: short stacking energy: -540.868 Base-Backbone interact. energy: -1.021 local terms energy: -669.164529 where: bonds (distance) C4'-P energy: -151.309 bonds (distance) P-C4' energy: -134.819 flat angles C4'-P-C4' energy: -152.016 flat angles P-C4'-P energy: -88.081 tors. eta vs tors. theta energy: -142.941 Dist. restrs. and SS energy: 41.091 (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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -3251.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.867089 (E_RNA) where: Base-Base interactions energy: -2271.917 where: short stacking energy: -922.834 Base-Backbone interact. energy: 1.303 local terms energy: -983.253662 where: bonds (distance) C4'-P energy: -163.673 bonds (distance) P-C4' energy: -178.012 flat angles C4'-P-C4' energy: -217.387 flat angles P-C4'-P energy: -128.140 tors. eta vs tors. theta energy: -296.042 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -3144.190953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.190953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.993325 (E_RNA) where: Base-Base interactions energy: -2153.114 where: short stacking energy: -897.360 Base-Backbone interact. energy: -3.908 local terms energy: -993.971100 where: bonds (distance) C4'-P energy: -166.203 bonds (distance) P-C4' energy: -193.482 flat angles C4'-P-C4' energy: -204.399 flat angles P-C4'-P energy: -137.728 tors. eta vs tors. theta energy: -292.159 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2959.363505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.363505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.046429 (E_RNA) where: Base-Base interactions energy: -2060.122 where: short stacking energy: -851.889 Base-Backbone interact. energy: -3.097 local terms energy: -898.827853 where: bonds (distance) C4'-P energy: -165.069 bonds (distance) P-C4' energy: -134.226 flat angles C4'-P-C4' energy: -201.936 flat angles P-C4'-P energy: -127.258 tors. eta vs tors. theta energy: -270.338 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2925.704645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.704645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.467728 (E_RNA) where: Base-Base interactions energy: -2016.934 where: short stacking energy: -845.424 Base-Backbone interact. energy: -4.641 local terms energy: -908.892682 where: bonds (distance) C4'-P energy: -137.460 bonds (distance) P-C4' energy: -170.791 flat angles C4'-P-C4' energy: -201.965 flat angles P-C4'-P energy: -134.278 tors. eta vs tors. theta energy: -264.398 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2770.658293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.658293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.847203 (E_RNA) where: Base-Base interactions energy: -1889.572 where: short stacking energy: -799.080 Base-Backbone interact. energy: 0.217 local terms energy: -885.492510 where: bonds (distance) C4'-P energy: -154.124 bonds (distance) P-C4' energy: -173.857 flat angles C4'-P-C4' energy: -180.281 flat angles P-C4'-P energy: -125.375 tors. eta vs tors. theta energy: -251.855 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2686.838714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.838714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.773192 (E_RNA) where: Base-Base interactions energy: -1808.672 where: short stacking energy: -762.742 Base-Backbone interact. energy: 5.322 local terms energy: -888.423111 where: bonds (distance) C4'-P energy: -172.513 bonds (distance) P-C4' energy: -160.355 flat angles C4'-P-C4' energy: -184.658 flat angles P-C4'-P energy: -135.836 tors. eta vs tors. theta energy: -235.060 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2448.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.502621 (E_RNA) where: Base-Base interactions energy: -1662.311 where: short stacking energy: -700.711 Base-Backbone interact. energy: -0.019 local terms energy: -800.171725 where: bonds (distance) C4'-P energy: -151.829 bonds (distance) P-C4' energy: -135.854 flat angles C4'-P-C4' energy: -176.547 flat angles P-C4'-P energy: -126.096 tors. eta vs tors. theta energy: -209.846 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2315.977536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.977536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.825123 (E_RNA) where: Base-Base interactions energy: -1589.349 where: short stacking energy: -657.706 Base-Backbone interact. energy: 0.097 local terms energy: -736.572974 where: bonds (distance) C4'-P energy: -149.421 bonds (distance) P-C4' energy: -164.726 flat angles C4'-P-C4' energy: -145.946 flat angles P-C4'-P energy: -91.243 tors. eta vs tors. theta energy: -185.237 Dist. restrs. and SS energy: 9.848 (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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2117.777573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.777573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.464239 (E_RNA) where: Base-Base interactions energy: -1424.829 where: short stacking energy: -559.824 Base-Backbone interact. energy: 1.971 local terms energy: -703.605461 where: bonds (distance) C4'-P energy: -153.755 bonds (distance) P-C4' energy: -158.102 flat angles C4'-P-C4' energy: -154.040 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -155.751 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1991.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.264149 (E_RNA) where: Base-Base interactions energy: -1309.381 where: short stacking energy: -503.678 Base-Backbone interact. energy: -1.332 local terms energy: -707.550375 where: bonds (distance) C4'-P energy: -163.349 bonds (distance) P-C4' energy: -158.698 flat angles C4'-P-C4' energy: -155.537 flat angles P-C4'-P energy: -80.553 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 26.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -3278.361100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.361100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.521520 (E_RNA) where: Base-Base interactions energy: -2313.332 where: short stacking energy: -927.028 Base-Backbone interact. energy: -1.957 local terms energy: -966.232919 where: bonds (distance) C4'-P energy: -158.559 bonds (distance) P-C4' energy: -180.012 flat angles C4'-P-C4' energy: -213.902 flat angles P-C4'-P energy: -130.701 tors. eta vs tors. theta energy: -283.058 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -3150.838576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.838576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.186882 (E_RNA) where: Base-Base interactions energy: -2184.995 where: short stacking energy: -903.664 Base-Backbone interact. energy: -2.083 local terms energy: -968.109153 where: bonds (distance) C4'-P energy: -163.105 bonds (distance) P-C4' energy: -172.344 flat angles C4'-P-C4' energy: -204.201 flat angles P-C4'-P energy: -136.621 tors. eta vs tors. theta energy: -291.838 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2992.269163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.269163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.043545 (E_RNA) where: Base-Base interactions energy: -2060.499 where: short stacking energy: -841.524 Base-Backbone interact. energy: -2.807 local terms energy: -934.738024 where: bonds (distance) C4'-P energy: -167.933 bonds (distance) P-C4' energy: -156.222 flat angles C4'-P-C4' energy: -200.833 flat angles P-C4'-P energy: -134.514 tors. eta vs tors. theta energy: -275.236 Dist. restrs. and SS energy: 5.774 (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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2918.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.627080 (E_RNA) where: Base-Base interactions energy: -2011.848 where: short stacking energy: -832.720 Base-Backbone interact. energy: 0.084 local terms energy: -907.862823 where: bonds (distance) C4'-P energy: -158.822 bonds (distance) P-C4' energy: -163.558 flat angles C4'-P-C4' energy: -192.200 flat angles P-C4'-P energy: -127.161 tors. eta vs tors. theta energy: -266.121 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2759.358486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.358486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.849362 (E_RNA) where: Base-Base interactions energy: -1874.915 where: short stacking energy: -762.225 Base-Backbone interact. energy: -2.942 local terms energy: -887.992032 where: bonds (distance) C4'-P energy: -160.658 bonds (distance) P-C4' energy: -177.563 flat angles C4'-P-C4' energy: -187.773 flat angles P-C4'-P energy: -123.390 tors. eta vs tors. theta energy: -238.608 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2621.067064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.067064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.859744 (E_RNA) where: Base-Base interactions energy: -1797.073 where: short stacking energy: -747.541 Base-Backbone interact. energy: -0.055 local terms energy: -827.731808 where: bonds (distance) C4'-P energy: -152.768 bonds (distance) P-C4' energy: -153.376 flat angles C4'-P-C4' energy: -193.199 flat angles P-C4'-P energy: -118.500 tors. eta vs tors. theta energy: -209.888 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2455.600563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.600563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.814088 (E_RNA) where: Base-Base interactions energy: -1681.912 where: short stacking energy: -704.805 Base-Backbone interact. energy: 2.434 local terms energy: -787.335861 where: bonds (distance) C4'-P energy: -154.841 bonds (distance) P-C4' energy: -159.013 flat angles C4'-P-C4' energy: -174.012 flat angles P-C4'-P energy: -106.772 tors. eta vs tors. theta energy: -192.697 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2302.815045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.815045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.511965 (E_RNA) where: Base-Base interactions energy: -1566.498 where: short stacking energy: -624.868 Base-Backbone interact. energy: -4.454 local terms energy: -735.559392 where: bonds (distance) C4'-P energy: -154.359 bonds (distance) P-C4' energy: -157.843 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -93.657 tors. eta vs tors. theta energy: -176.400 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2124.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.771383 (E_RNA) where: Base-Base interactions energy: -1450.962 where: short stacking energy: -601.799 Base-Backbone interact. energy: 5.762 local terms energy: -698.571536 where: bonds (distance) C4'-P energy: -124.475 bonds (distance) P-C4' energy: -142.289 flat angles C4'-P-C4' energy: -159.059 flat angles P-C4'-P energy: -98.497 tors. eta vs tors. theta energy: -174.253 Dist. restrs. and SS energy: 19.522 (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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1998.903441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.145302 (E_RNA) where: Base-Base interactions energy: -1354.523 where: short stacking energy: -539.847 Base-Backbone interact. energy: -3.499 local terms energy: -666.122747 where: bonds (distance) C4'-P energy: -137.720 bonds (distance) P-C4' energy: -139.305 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -96.058 tors. eta vs tors. theta energy: -137.942 Dist. restrs. and SS energy: 25.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -3256.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.883877 (E_RNA) where: Base-Base interactions energy: -2254.313 where: short stacking energy: -919.511 Base-Backbone interact. energy: -3.295 local terms energy: -1002.276110 where: bonds (distance) C4'-P energy: -184.906 bonds (distance) P-C4' energy: -167.483 flat angles C4'-P-C4' energy: -221.045 flat angles P-C4'-P energy: -142.843 tors. eta vs tors. theta energy: -285.999 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -3182.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.958265 (E_RNA) where: Base-Base interactions energy: -2214.959 where: short stacking energy: -907.761 Base-Backbone interact. energy: -5.538 local terms energy: -964.460983 where: bonds (distance) C4'-P energy: -162.370 bonds (distance) P-C4' energy: -175.683 flat angles C4'-P-C4' energy: -202.805 flat angles P-C4'-P energy: -140.402 tors. eta vs tors. theta energy: -283.201 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2982.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.062891 (E_RNA) where: Base-Base interactions energy: -2072.640 where: short stacking energy: -889.219 Base-Backbone interact. energy: -0.226 local terms energy: -915.196219 where: bonds (distance) C4'-P energy: -150.948 bonds (distance) P-C4' energy: -167.260 flat angles C4'-P-C4' energy: -197.641 flat angles P-C4'-P energy: -128.240 tors. eta vs tors. theta energy: -271.108 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2864.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.043745 (E_RNA) where: Base-Base interactions energy: -1963.712 where: short stacking energy: -825.280 Base-Backbone interact. energy: -1.085 local terms energy: -903.246592 where: bonds (distance) C4'-P energy: -176.950 bonds (distance) P-C4' energy: -142.245 flat angles C4'-P-C4' energy: -180.043 flat angles P-C4'-P energy: -127.205 tors. eta vs tors. theta energy: -276.804 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2809.125521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.125521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.260214 (E_RNA) where: Base-Base interactions energy: -1936.435 where: short stacking energy: -807.850 Base-Backbone interact. energy: -1.015 local terms energy: -875.810783 where: bonds (distance) C4'-P energy: -163.711 bonds (distance) P-C4' energy: -149.603 flat angles C4'-P-C4' energy: -189.082 flat angles P-C4'-P energy: -119.457 tors. eta vs tors. theta energy: -253.958 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2613.439954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.439954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.959518 (E_RNA) where: Base-Base interactions energy: -1786.271 where: short stacking energy: -732.463 Base-Backbone interact. energy: -4.811 local terms energy: -826.876972 where: bonds (distance) C4'-P energy: -153.080 bonds (distance) P-C4' energy: -160.482 flat angles C4'-P-C4' energy: -181.746 flat angles P-C4'-P energy: -114.678 tors. eta vs tors. theta energy: -216.891 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2469.872442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.872442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.996143 (E_RNA) where: Base-Base interactions energy: -1672.536 where: short stacking energy: -672.232 Base-Backbone interact. energy: -1.228 local terms energy: -800.232711 where: bonds (distance) C4'-P energy: -145.790 bonds (distance) P-C4' energy: -168.345 flat angles C4'-P-C4' energy: -165.888 flat angles P-C4'-P energy: -114.732 tors. eta vs tors. theta energy: -205.477 Dist. restrs. and SS energy: 4.124 (S_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: 273 Temperature: 1.250000 Total energy: -2246.394703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.394703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.703929 (E_RNA) where: Base-Base interactions energy: -1551.082 where: short stacking energy: -643.622 Base-Backbone interact. energy: 2.513 local terms energy: -707.135140 where: bonds (distance) C4'-P energy: -148.383 bonds (distance) P-C4' energy: -129.911 flat angles C4'-P-C4' energy: -148.231 flat angles P-C4'-P energy: -101.110 tors. eta vs tors. theta energy: -179.499 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2142.742361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.742361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.261266 (E_RNA) where: Base-Base interactions energy: -1445.166 where: short stacking energy: -541.550 Base-Backbone interact. energy: -0.926 local terms energy: -715.169361 where: bonds (distance) C4'-P energy: -166.627 bonds (distance) P-C4' energy: -152.676 flat angles C4'-P-C4' energy: -161.676 flat angles P-C4'-P energy: -84.474 tors. eta vs tors. theta energy: -149.717 Dist. restrs. and SS energy: 18.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -2030.708472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.708472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.241621 (E_RNA) where: Base-Base interactions energy: -1388.941 where: short stacking energy: -511.993 Base-Backbone interact. energy: 9.044 local terms energy: -659.344467 where: bonds (distance) C4'-P energy: -127.355 bonds (distance) P-C4' energy: -133.689 flat angles C4'-P-C4' energy: -160.335 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -160.031 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3251.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3254.533719 (E_RNA) where: Base-Base interactions energy: -2282.055 where: short stacking energy: -891.395 Base-Backbone interact. energy: -2.846 local terms energy: -969.633146 where: bonds (distance) C4'-P energy: -172.657 bonds (distance) P-C4' energy: -180.660 flat angles C4'-P-C4' energy: -201.465 flat angles P-C4'-P energy: -135.180 tors. eta vs tors. theta energy: -279.671 Dist. restrs. and SS energy: 2.658 (S_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: 274 Temperature: 0.950000 Total energy: -3193.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.181858 (E_RNA) where: Base-Base interactions energy: -2200.737 where: short stacking energy: -914.647 Base-Backbone interact. energy: -0.859 local terms energy: -994.585694 where: bonds (distance) C4'-P energy: -184.039 bonds (distance) P-C4' energy: -163.970 flat angles C4'-P-C4' energy: -203.235 flat angles P-C4'-P energy: -157.542 tors. eta vs tors. theta energy: -285.799 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -3014.352604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.352604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.742681 (E_RNA) where: Base-Base interactions energy: -2071.089 where: short stacking energy: -880.908 Base-Backbone interact. energy: 2.638 local terms energy: -951.291747 where: bonds (distance) C4'-P energy: -169.284 bonds (distance) P-C4' energy: -167.394 flat angles C4'-P-C4' energy: -199.441 flat angles P-C4'-P energy: -130.484 tors. eta vs tors. theta energy: -284.689 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2903.292821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.827100 (E_RNA) where: Base-Base interactions energy: -2009.516 where: short stacking energy: -843.133 Base-Backbone interact. energy: -2.584 local terms energy: -894.726676 where: bonds (distance) C4'-P energy: -165.328 bonds (distance) P-C4' energy: -150.522 flat angles C4'-P-C4' energy: -195.017 flat angles P-C4'-P energy: -113.788 tors. eta vs tors. theta energy: -270.072 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2816.394561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.394561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.550583 (E_RNA) where: Base-Base interactions energy: -1936.063 where: short stacking energy: -805.031 Base-Backbone interact. energy: 0.299 local terms energy: -884.786515 where: bonds (distance) C4'-P energy: -152.426 bonds (distance) P-C4' energy: -168.936 flat angles C4'-P-C4' energy: -196.127 flat angles P-C4'-P energy: -103.980 tors. eta vs tors. theta energy: -263.317 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2617.625313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.625313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.435436 (E_RNA) where: Base-Base interactions energy: -1811.404 where: short stacking energy: -767.047 Base-Backbone interact. energy: -0.915 local terms energy: -810.116479 where: bonds (distance) C4'-P energy: -142.874 bonds (distance) P-C4' energy: -149.088 flat angles C4'-P-C4' energy: -180.429 flat angles P-C4'-P energy: -110.937 tors. eta vs tors. theta energy: -226.789 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2413.856603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.856603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.232604 (E_RNA) where: Base-Base interactions energy: -1641.923 where: short stacking energy: -654.789 Base-Backbone interact. energy: -0.822 local terms energy: -779.488492 where: bonds (distance) C4'-P energy: -157.322 bonds (distance) P-C4' energy: -149.443 flat angles C4'-P-C4' energy: -164.617 flat angles P-C4'-P energy: -109.552 tors. eta vs tors. theta energy: -198.555 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2309.758740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.758740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.923905 (E_RNA) where: Base-Base interactions energy: -1596.319 where: short stacking energy: -629.388 Base-Backbone interact. energy: -3.352 local terms energy: -723.253616 where: bonds (distance) C4'-P energy: -106.844 bonds (distance) P-C4' energy: -166.017 flat angles C4'-P-C4' energy: -166.536 flat angles P-C4'-P energy: -87.708 tors. eta vs tors. theta energy: -196.148 Dist. restrs. and SS energy: 13.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2115.236282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.236282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.566214 (E_RNA) where: Base-Base interactions energy: -1439.919 where: short stacking energy: -571.228 Base-Backbone interact. energy: -0.196 local terms energy: -695.451169 where: bonds (distance) C4'-P energy: -157.612 bonds (distance) P-C4' energy: -144.865 flat angles C4'-P-C4' energy: -148.339 flat angles P-C4'-P energy: -93.651 tors. eta vs tors. theta energy: -150.983 Dist. restrs. and SS energy: 20.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -2023.017118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.017118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.210994 (E_RNA) where: Base-Base interactions energy: -1366.594 where: short stacking energy: -560.745 Base-Backbone interact. energy: 4.338 local terms energy: -677.955142 where: bonds (distance) C4'-P energy: -139.403 bonds (distance) P-C4' energy: -135.750 flat angles C4'-P-C4' energy: -153.752 flat angles P-C4'-P energy: -99.432 tors. eta vs tors. theta energy: -149.619 Dist. restrs. and SS energy: 17.194 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3236.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.631244 (E_RNA) where: Base-Base interactions energy: -2220.302 where: short stacking energy: -910.320 Base-Backbone interact. energy: -3.375 local terms energy: -1016.954394 where: bonds (distance) C4'-P energy: -182.987 bonds (distance) P-C4' energy: -183.791 flat angles C4'-P-C4' energy: -213.596 flat angles P-C4'-P energy: -141.721 tors. eta vs tors. theta energy: -294.860 Dist. restrs. and SS energy: 3.839 (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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -3163.678929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.678929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.656893 (E_RNA) where: Base-Base interactions energy: -2175.707 where: short stacking energy: -905.210 Base-Backbone interact. energy: -2.603 local terms energy: -987.346225 where: bonds (distance) C4'-P energy: -185.431 bonds (distance) P-C4' energy: -179.822 flat angles C4'-P-C4' energy: -210.579 flat angles P-C4'-P energy: -130.786 tors. eta vs tors. theta energy: -280.728 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -3052.350148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.350148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.063177 (E_RNA) where: Base-Base interactions energy: -2113.219 where: short stacking energy: -873.354 Base-Backbone interact. energy: -4.163 local terms energy: -941.681740 where: bonds (distance) C4'-P energy: -161.625 bonds (distance) P-C4' energy: -164.894 flat angles C4'-P-C4' energy: -202.123 flat angles P-C4'-P energy: -135.327 tors. eta vs tors. theta energy: -277.714 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2928.298930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.298930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.976251 (E_RNA) where: Base-Base interactions energy: -1984.621 where: short stacking energy: -820.959 Base-Backbone interact. energy: -5.349 local terms energy: -941.005551 where: bonds (distance) C4'-P energy: -173.615 bonds (distance) P-C4' energy: -172.921 flat angles C4'-P-C4' energy: -188.261 flat angles P-C4'-P energy: -138.673 tors. eta vs tors. theta energy: -267.536 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2795.101823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.101823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.795161 (E_RNA) where: Base-Base interactions energy: -1933.198 where: short stacking energy: -802.216 Base-Backbone interact. energy: 0.606 local terms energy: -866.203450 where: bonds (distance) C4'-P energy: -140.964 bonds (distance) P-C4' energy: -166.046 flat angles C4'-P-C4' energy: -189.074 flat angles P-C4'-P energy: -126.205 tors. eta vs tors. theta energy: -243.914 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2649.051471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.051471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.937129 (E_RNA) where: Base-Base interactions energy: -1863.444 where: short stacking energy: -768.414 Base-Backbone interact. energy: -1.624 local terms energy: -787.868468 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -153.138 flat angles C4'-P-C4' energy: -175.071 flat angles P-C4'-P energy: -107.341 tors. eta vs tors. theta energy: -222.125 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2416.448796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.448796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.869901 (E_RNA) where: Base-Base interactions energy: -1580.503 where: short stacking energy: -641.252 Base-Backbone interact. energy: -1.359 local terms energy: -842.007716 where: bonds (distance) C4'-P energy: -177.188 bonds (distance) P-C4' energy: -162.800 flat angles C4'-P-C4' energy: -178.898 flat angles P-C4'-P energy: -110.564 tors. eta vs tors. theta energy: -212.557 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2314.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.433288 (E_RNA) where: Base-Base interactions energy: -1584.976 where: short stacking energy: -640.933 Base-Backbone interact. energy: -1.467 local terms energy: -741.989900 where: bonds (distance) C4'-P energy: -124.987 bonds (distance) P-C4' energy: -152.063 flat angles C4'-P-C4' energy: -153.883 flat angles P-C4'-P energy: -114.590 tors. eta vs tors. theta energy: -196.467 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2111.710217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.710217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.597662 (E_RNA) where: Base-Base interactions energy: -1437.530 where: short stacking energy: -582.331 Base-Backbone interact. energy: -2.004 local terms energy: -693.062980 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -155.601 flat angles C4'-P-C4' energy: -148.153 flat angles P-C4'-P energy: -107.300 tors. eta vs tors. theta energy: -161.088 Dist. restrs. and SS energy: 20.887 (S_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: 275 Temperature: 1.350000 Total energy: -2012.322087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.322087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.922196 (E_RNA) where: Base-Base interactions energy: -1335.281 where: short stacking energy: -514.458 Base-Backbone interact. energy: -3.157 local terms energy: -690.483781 where: bonds (distance) C4'-P energy: -134.693 bonds (distance) P-C4' energy: -162.372 flat angles C4'-P-C4' energy: -150.527 flat angles P-C4'-P energy: -92.588 tors. eta vs tors. theta energy: -150.304 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -3275.783728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.783728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.842594 (E_RNA) where: Base-Base interactions energy: -2278.383 where: short stacking energy: -920.164 Base-Backbone interact. energy: -3.580 local terms energy: -997.879843 where: bonds (distance) C4'-P energy: -181.517 bonds (distance) P-C4' energy: -185.575 flat angles C4'-P-C4' energy: -203.602 flat angles P-C4'-P energy: -134.421 tors. eta vs tors. theta energy: -292.765 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -3116.959186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.752814 (E_RNA) where: Base-Base interactions energy: -2140.185 where: short stacking energy: -880.916 Base-Backbone interact. energy: 0.664 local terms energy: -981.232114 where: bonds (distance) C4'-P energy: -171.859 bonds (distance) P-C4' energy: -171.255 flat angles C4'-P-C4' energy: -209.292 flat angles P-C4'-P energy: -130.597 tors. eta vs tors. theta energy: -298.229 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -3011.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.435419 (E_RNA) where: Base-Base interactions energy: -2066.605 where: short stacking energy: -855.674 Base-Backbone interact. energy: -4.124 local terms energy: -943.706250 where: bonds (distance) C4'-P energy: -181.521 bonds (distance) P-C4' energy: -157.909 flat angles C4'-P-C4' energy: -201.708 flat angles P-C4'-P energy: -125.494 tors. eta vs tors. theta energy: -277.074 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2863.051556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.051556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.273912 (E_RNA) where: Base-Base interactions energy: -1957.477 where: short stacking energy: -810.113 Base-Backbone interact. energy: 5.683 local terms energy: -914.479495 where: bonds (distance) C4'-P energy: -171.561 bonds (distance) P-C4' energy: -145.638 flat angles C4'-P-C4' energy: -206.535 flat angles P-C4'-P energy: -120.920 tors. eta vs tors. theta energy: -269.824 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2756.767255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.767255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.211407 (E_RNA) where: Base-Base interactions energy: -1908.443 where: short stacking energy: -783.923 Base-Backbone interact. energy: -0.726 local terms energy: -853.042555 where: bonds (distance) C4'-P energy: -152.880 bonds (distance) P-C4' energy: -170.348 flat angles C4'-P-C4' energy: -172.218 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -251.332 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2621.327610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.327610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.786209 (E_RNA) where: Base-Base interactions energy: -1780.601 where: short stacking energy: -726.087 Base-Backbone interact. energy: -1.597 local terms energy: -843.588388 where: bonds (distance) C4'-P energy: -147.440 bonds (distance) P-C4' energy: -151.857 flat angles C4'-P-C4' energy: -182.649 flat angles P-C4'-P energy: -136.778 tors. eta vs tors. theta energy: -224.864 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2376.297126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.297126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.895166 (E_RNA) where: Base-Base interactions energy: -1626.716 where: short stacking energy: -662.796 Base-Backbone interact. energy: 0.475 local terms energy: -755.654641 where: bonds (distance) C4'-P energy: -143.358 bonds (distance) P-C4' energy: -147.374 flat angles C4'-P-C4' energy: -157.519 flat angles P-C4'-P energy: -117.140 tors. eta vs tors. theta energy: -190.264 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2280.722672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.722672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.598180 (E_RNA) where: Base-Base interactions energy: -1537.359 where: short stacking energy: -638.985 Base-Backbone interact. energy: -1.095 local terms energy: -750.143749 where: bonds (distance) C4'-P energy: -154.572 bonds (distance) P-C4' energy: -168.406 flat angles C4'-P-C4' energy: -133.795 flat angles P-C4'-P energy: -112.915 tors. eta vs tors. theta energy: -180.456 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2139.624820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.624820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.775129 (E_RNA) where: Base-Base interactions energy: -1495.278 where: short stacking energy: -568.640 Base-Backbone interact. energy: 8.146 local terms energy: -667.643032 where: bonds (distance) C4'-P energy: -131.063 bonds (distance) P-C4' energy: -129.227 flat angles C4'-P-C4' energy: -150.283 flat angles P-C4'-P energy: -87.834 tors. eta vs tors. theta energy: -169.236 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1973.991191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.991191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.600801 (E_RNA) where: Base-Base interactions energy: -1343.502 where: short stacking energy: -523.063 Base-Backbone interact. energy: 1.845 local terms energy: -644.942904 where: bonds (distance) C4'-P energy: -135.606 bonds (distance) P-C4' energy: -128.692 flat angles C4'-P-C4' energy: -157.942 flat angles P-C4'-P energy: -83.832 tors. eta vs tors. theta energy: -138.872 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3256.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.269640 (E_RNA) where: Base-Base interactions energy: -2243.308 where: short stacking energy: -918.053 Base-Backbone interact. energy: -1.527 local terms energy: -1014.433966 where: bonds (distance) C4'-P energy: -176.735 bonds (distance) P-C4' energy: -180.218 flat angles C4'-P-C4' energy: -208.880 flat angles P-C4'-P energy: -150.325 tors. eta vs tors. theta energy: -298.277 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -3159.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.397967 (E_RNA) where: Base-Base interactions energy: -2179.458 where: short stacking energy: -869.042 Base-Backbone interact. energy: -2.545 local terms energy: -980.395508 where: bonds (distance) C4'-P energy: -188.365 bonds (distance) P-C4' energy: -160.928 flat angles C4'-P-C4' energy: -213.894 flat angles P-C4'-P energy: -141.046 tors. eta vs tors. theta energy: -276.163 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2998.495969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.495969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.858553 (E_RNA) where: Base-Base interactions energy: -2039.616 where: short stacking energy: -877.604 Base-Backbone interact. energy: -6.006 local terms energy: -957.236913 where: bonds (distance) C4'-P energy: -165.496 bonds (distance) P-C4' energy: -167.790 flat angles C4'-P-C4' energy: -201.671 flat angles P-C4'-P energy: -144.413 tors. eta vs tors. theta energy: -277.867 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2925.929133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.929133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.201830 (E_RNA) where: Base-Base interactions energy: -1988.383 where: short stacking energy: -841.555 Base-Backbone interact. energy: -2.813 local terms energy: -941.005501 where: bonds (distance) C4'-P energy: -178.577 bonds (distance) P-C4' energy: -179.480 flat angles C4'-P-C4' energy: -193.955 flat angles P-C4'-P energy: -135.954 tors. eta vs tors. theta energy: -253.040 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2795.512028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.512028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.307543 (E_RNA) where: Base-Base interactions energy: -1903.504 where: short stacking energy: -775.152 Base-Backbone interact. energy: -1.428 local terms energy: -894.375456 where: bonds (distance) C4'-P energy: -174.547 bonds (distance) P-C4' energy: -156.234 flat angles C4'-P-C4' energy: -184.095 flat angles P-C4'-P energy: -122.566 tors. eta vs tors. theta energy: -256.935 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2654.237508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.237508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.958276 (E_RNA) where: Base-Base interactions energy: -1833.036 where: short stacking energy: -765.309 Base-Backbone interact. energy: -2.720 local terms energy: -823.202113 where: bonds (distance) C4'-P energy: -138.735 bonds (distance) P-C4' energy: -160.105 flat angles C4'-P-C4' energy: -188.944 flat angles P-C4'-P energy: -110.629 tors. eta vs tors. theta energy: -224.790 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2458.837264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.837264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.196442 (E_RNA) where: Base-Base interactions energy: -1677.067 where: short stacking energy: -692.252 Base-Backbone interact. energy: -2.731 local terms energy: -783.399341 where: bonds (distance) C4'-P energy: -152.855 bonds (distance) P-C4' energy: -165.623 flat angles C4'-P-C4' energy: -159.752 flat angles P-C4'-P energy: -103.505 tors. eta vs tors. theta energy: -201.664 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2293.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.639511 (E_RNA) where: Base-Base interactions energy: -1596.733 where: short stacking energy: -667.554 Base-Backbone interact. energy: 0.659 local terms energy: -713.565537 where: bonds (distance) C4'-P energy: -127.121 bonds (distance) P-C4' energy: -134.180 flat angles C4'-P-C4' energy: -158.847 flat angles P-C4'-P energy: -94.932 tors. eta vs tors. theta energy: -198.486 Dist. restrs. and SS energy: 15.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2201.966256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.966256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.219708 (E_RNA) where: Base-Base interactions energy: -1511.218 where: short stacking energy: -609.063 Base-Backbone interact. energy: -1.126 local terms energy: -695.875992 where: bonds (distance) C4'-P energy: -126.954 bonds (distance) P-C4' energy: -144.828 flat angles C4'-P-C4' energy: -151.374 flat angles P-C4'-P energy: -97.724 tors. eta vs tors. theta energy: -174.997 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -2001.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.489502 (E_RNA) where: Base-Base interactions energy: -1328.984 where: short stacking energy: -513.589 Base-Backbone interact. energy: 1.133 local terms energy: -688.638970 where: bonds (distance) C4'-P energy: -140.792 bonds (distance) P-C4' energy: -159.430 flat angles C4'-P-C4' energy: -145.005 flat angles P-C4'-P energy: -105.960 tors. eta vs tors. theta energy: -137.452 Dist. restrs. and SS energy: 15.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -3256.265554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.265554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.555029 (E_RNA) where: Base-Base interactions energy: -2259.818 where: short stacking energy: -924.743 Base-Backbone interact. energy: -1.952 local terms energy: -998.784780 where: bonds (distance) C4'-P energy: -197.402 bonds (distance) P-C4' energy: -175.509 flat angles C4'-P-C4' energy: -204.370 flat angles P-C4'-P energy: -130.229 tors. eta vs tors. theta energy: -291.275 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -3152.090824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.090824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.173248 (E_RNA) where: Base-Base interactions energy: -2156.605 where: short stacking energy: -887.161 Base-Backbone interact. energy: -0.918 local terms energy: -997.650627 where: bonds (distance) C4'-P energy: -175.792 bonds (distance) P-C4' energy: -186.334 flat angles C4'-P-C4' energy: -211.961 flat angles P-C4'-P energy: -139.599 tors. eta vs tors. theta energy: -283.964 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2987.577679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.284196 (E_RNA) where: Base-Base interactions energy: -2022.421 where: short stacking energy: -852.315 Base-Backbone interact. energy: 0.800 local terms energy: -970.663147 where: bonds (distance) C4'-P energy: -176.594 bonds (distance) P-C4' energy: -175.668 flat angles C4'-P-C4' energy: -206.734 flat angles P-C4'-P energy: -128.875 tors. eta vs tors. theta energy: -282.793 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2915.704738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.704738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.646754 (E_RNA) where: Base-Base interactions energy: -1997.844 where: short stacking energy: -819.654 Base-Backbone interact. energy: -0.451 local terms energy: -921.351600 where: bonds (distance) C4'-P energy: -164.124 bonds (distance) P-C4' energy: -179.168 flat angles C4'-P-C4' energy: -192.616 flat angles P-C4'-P energy: -120.000 tors. eta vs tors. theta energy: -265.444 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2762.558822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.558822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.147988 (E_RNA) where: Base-Base interactions energy: -1841.449 where: short stacking energy: -786.402 Base-Backbone interact. energy: -0.498 local terms energy: -925.200417 where: bonds (distance) C4'-P energy: -173.484 bonds (distance) P-C4' energy: -171.331 flat angles C4'-P-C4' energy: -191.034 flat angles P-C4'-P energy: -133.731 tors. eta vs tors. theta energy: -255.620 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2642.681584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.681584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.146801 (E_RNA) where: Base-Base interactions energy: -1781.983 where: short stacking energy: -737.974 Base-Backbone interact. energy: 3.171 local terms energy: -874.335121 where: bonds (distance) C4'-P energy: -181.596 bonds (distance) P-C4' energy: -153.726 flat angles C4'-P-C4' energy: -181.817 flat angles P-C4'-P energy: -123.210 tors. eta vs tors. theta energy: -233.986 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2432.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.724535 (E_RNA) where: Base-Base interactions energy: -1638.123 where: short stacking energy: -690.314 Base-Backbone interact. energy: 1.370 local terms energy: -800.971529 where: bonds (distance) C4'-P energy: -161.636 bonds (distance) P-C4' energy: -156.204 flat angles C4'-P-C4' energy: -180.407 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -186.679 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2270.023025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.023025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.021338 (E_RNA) where: Base-Base interactions energy: -1575.086 where: short stacking energy: -631.710 Base-Backbone interact. energy: -1.744 local terms energy: -707.191213 where: bonds (distance) C4'-P energy: -130.443 bonds (distance) P-C4' energy: -135.708 flat angles C4'-P-C4' energy: -174.266 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -190.261 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2222.633776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.633776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.237858 (E_RNA) where: Base-Base interactions energy: -1494.532 where: short stacking energy: -619.828 Base-Backbone interact. energy: 3.481 local terms energy: -737.186414 where: bonds (distance) C4'-P energy: -152.160 bonds (distance) P-C4' energy: -133.816 flat angles C4'-P-C4' energy: -171.303 flat angles P-C4'-P energy: -97.860 tors. eta vs tors. theta energy: -182.048 Dist. restrs. and SS energy: 5.604 (S_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: 278 Temperature: 1.350000 Total energy: -2018.577860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.577860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.439003 (E_RNA) where: Base-Base interactions energy: -1369.656 where: short stacking energy: -536.922 Base-Backbone interact. energy: 7.852 local terms energy: -672.634624 where: bonds (distance) C4'-P energy: -125.762 bonds (distance) P-C4' energy: -151.310 flat angles C4'-P-C4' energy: -143.646 flat angles P-C4'-P energy: -101.539 tors. eta vs tors. theta energy: -150.378 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -3262.571873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.571873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.874655 (E_RNA) where: Base-Base interactions energy: -2271.106 where: short stacking energy: -905.062 Base-Backbone interact. energy: -0.729 local terms energy: -993.039708 where: bonds (distance) C4'-P energy: -168.764 bonds (distance) P-C4' energy: -180.754 flat angles C4'-P-C4' energy: -212.051 flat angles P-C4'-P energy: -148.352 tors. eta vs tors. theta energy: -283.118 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -3172.218788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.218788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.612574 (E_RNA) where: Base-Base interactions energy: -2189.344 where: short stacking energy: -916.633 Base-Backbone interact. energy: -6.768 local terms energy: -979.499964 where: bonds (distance) C4'-P energy: -166.818 bonds (distance) P-C4' energy: -178.866 flat angles C4'-P-C4' energy: -213.516 flat angles P-C4'-P energy: -133.202 tors. eta vs tors. theta energy: -287.098 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -3001.871162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.871162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.343597 (E_RNA) where: Base-Base interactions energy: -2027.010 where: short stacking energy: -850.587 Base-Backbone interact. energy: 1.864 local terms energy: -981.197976 where: bonds (distance) C4'-P energy: -170.646 bonds (distance) P-C4' energy: -179.675 flat angles C4'-P-C4' energy: -212.959 flat angles P-C4'-P energy: -138.535 tors. eta vs tors. theta energy: -279.381 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2888.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.503451 (E_RNA) where: Base-Base interactions energy: -2014.556 where: short stacking energy: -801.450 Base-Backbone interact. energy: -4.348 local terms energy: -872.599552 where: bonds (distance) C4'-P energy: -164.462 bonds (distance) P-C4' energy: -167.663 flat angles C4'-P-C4' energy: -184.388 flat angles P-C4'-P energy: -116.625 tors. eta vs tors. theta energy: -239.461 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2740.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.222784 (E_RNA) where: Base-Base interactions energy: -1875.162 where: short stacking energy: -796.479 Base-Backbone interact. energy: -1.729 local terms energy: -870.331925 where: bonds (distance) C4'-P energy: -148.157 bonds (distance) P-C4' energy: -163.130 flat angles C4'-P-C4' energy: -190.400 flat angles P-C4'-P energy: -117.322 tors. eta vs tors. theta energy: -251.322 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2633.810517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.810517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.800559 (E_RNA) where: Base-Base interactions energy: -1785.590 where: short stacking energy: -744.857 Base-Backbone interact. energy: 3.338 local terms energy: -858.547856 where: bonds (distance) C4'-P energy: -152.545 bonds (distance) P-C4' energy: -163.548 flat angles C4'-P-C4' energy: -195.317 flat angles P-C4'-P energy: -120.517 tors. eta vs tors. theta energy: -226.621 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2464.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.994118 (E_RNA) where: Base-Base interactions energy: -1689.702 where: short stacking energy: -713.048 Base-Backbone interact. energy: -3.671 local terms energy: -778.620858 where: bonds (distance) C4'-P energy: -162.382 bonds (distance) P-C4' energy: -133.231 flat angles C4'-P-C4' energy: -164.972 flat angles P-C4'-P energy: -117.679 tors. eta vs tors. theta energy: -200.357 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2342.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.189490 (E_RNA) where: Base-Base interactions energy: -1596.307 where: short stacking energy: -633.324 Base-Backbone interact. energy: -5.140 local terms energy: -753.742912 where: bonds (distance) C4'-P energy: -145.304 bonds (distance) P-C4' energy: -147.905 flat angles C4'-P-C4' energy: -159.966 flat angles P-C4'-P energy: -103.819 tors. eta vs tors. theta energy: -196.749 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2175.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.227359 (E_RNA) where: Base-Base interactions energy: -1452.944 where: short stacking energy: -580.874 Base-Backbone interact. energy: -2.663 local terms energy: -733.620973 where: bonds (distance) C4'-P energy: -140.157 bonds (distance) P-C4' energy: -146.453 flat angles C4'-P-C4' energy: -169.574 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -178.904 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -2002.816627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.816627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.363687 (E_RNA) where: Base-Base interactions energy: -1390.028 where: short stacking energy: -518.916 Base-Backbone interact. energy: -2.563 local terms energy: -624.772467 where: bonds (distance) C4'-P energy: -133.228 bonds (distance) P-C4' energy: -126.364 flat angles C4'-P-C4' energy: -146.867 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -131.359 Dist. restrs. and SS energy: 14.547 (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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -3256.653983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.653983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.368428 (E_RNA) where: Base-Base interactions energy: -2242.988 where: short stacking energy: -914.463 Base-Backbone interact. energy: -4.332 local terms energy: -1012.048154 where: bonds (distance) C4'-P energy: -185.619 bonds (distance) P-C4' energy: -179.175 flat angles C4'-P-C4' energy: -212.348 flat angles P-C4'-P energy: -137.542 tors. eta vs tors. theta energy: -297.365 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -3165.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.849649 (E_RNA) where: Base-Base interactions energy: -2207.950 where: short stacking energy: -885.503 Base-Backbone interact. energy: -2.356 local terms energy: -959.543883 where: bonds (distance) C4'-P energy: -175.356 bonds (distance) P-C4' energy: -186.241 flat angles C4'-P-C4' energy: -193.573 flat angles P-C4'-P energy: -130.545 tors. eta vs tors. theta energy: -273.830 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2978.436195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.436195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.809706 (E_RNA) where: Base-Base interactions energy: -2025.463 where: short stacking energy: -855.414 Base-Backbone interact. energy: -4.610 local terms energy: -954.736687 where: bonds (distance) C4'-P energy: -157.525 bonds (distance) P-C4' energy: -185.116 flat angles C4'-P-C4' energy: -194.841 flat angles P-C4'-P energy: -141.660 tors. eta vs tors. theta energy: -275.594 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2854.399073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.399073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.310049 (E_RNA) where: Base-Base interactions energy: -1946.150 where: short stacking energy: -813.891 Base-Backbone interact. energy: -3.069 local terms energy: -910.090975 where: bonds (distance) C4'-P energy: -165.259 bonds (distance) P-C4' energy: -164.664 flat angles C4'-P-C4' energy: -199.140 flat angles P-C4'-P energy: -118.800 tors. eta vs tors. theta energy: -262.228 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2765.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.147375 (E_RNA) where: Base-Base interactions energy: -1870.926 where: short stacking energy: -787.037 Base-Backbone interact. energy: -2.027 local terms energy: -898.195064 where: bonds (distance) C4'-P energy: -169.004 bonds (distance) P-C4' energy: -182.728 flat angles C4'-P-C4' energy: -175.983 flat angles P-C4'-P energy: -127.949 tors. eta vs tors. theta energy: -242.531 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2674.781041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.781041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.648925 (E_RNA) where: Base-Base interactions energy: -1828.902 where: short stacking energy: -736.939 Base-Backbone interact. energy: -0.946 local terms energy: -848.800958 where: bonds (distance) C4'-P energy: -143.668 bonds (distance) P-C4' energy: -154.815 flat angles C4'-P-C4' energy: -180.136 flat angles P-C4'-P energy: -129.450 tors. eta vs tors. theta energy: -240.732 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2440.987231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.987231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.604205 (E_RNA) where: Base-Base interactions energy: -1640.904 where: short stacking energy: -688.933 Base-Backbone interact. energy: -3.939 local terms energy: -803.761616 where: bonds (distance) C4'-P energy: -152.850 bonds (distance) P-C4' energy: -162.572 flat angles C4'-P-C4' energy: -177.752 flat angles P-C4'-P energy: -104.754 tors. eta vs tors. theta energy: -205.833 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2266.780431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.780431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.499029 (E_RNA) where: Base-Base interactions energy: -1553.956 where: short stacking energy: -617.025 Base-Backbone interact. energy: -4.399 local terms energy: -724.143896 where: bonds (distance) C4'-P energy: -151.092 bonds (distance) P-C4' energy: -133.666 flat angles C4'-P-C4' energy: -161.813 flat angles P-C4'-P energy: -102.904 tors. eta vs tors. theta energy: -174.669 Dist. restrs. and SS energy: 15.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2242.915969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.794135 (E_RNA) where: Base-Base interactions energy: -1503.815 where: short stacking energy: -613.904 Base-Backbone interact. energy: 1.554 local terms energy: -748.532899 where: bonds (distance) C4'-P energy: -140.058 bonds (distance) P-C4' energy: -158.070 flat angles C4'-P-C4' energy: -182.274 flat angles P-C4'-P energy: -97.880 tors. eta vs tors. theta energy: -170.251 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1935.311715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.311715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.992175 (E_RNA) where: Base-Base interactions energy: -1311.697 where: short stacking energy: -498.424 Base-Backbone interact. energy: -2.823 local terms energy: -648.472351 where: bonds (distance) C4'-P energy: -142.583 bonds (distance) P-C4' energy: -136.416 flat angles C4'-P-C4' energy: -144.870 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -125.955 Dist. restrs. and SS energy: 27.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -3300.369138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.369138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3303.125862 (E_RNA) where: Base-Base interactions energy: -2317.696 where: short stacking energy: -964.967 Base-Backbone interact. energy: -2.387 local terms energy: -983.042989 where: bonds (distance) C4'-P energy: -157.613 bonds (distance) P-C4' energy: -182.733 flat angles C4'-P-C4' energy: -209.100 flat angles P-C4'-P energy: -135.955 tors. eta vs tors. theta energy: -297.641 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -3172.767375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.767375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.826555 (E_RNA) where: Base-Base interactions energy: -2222.025 where: short stacking energy: -903.999 Base-Backbone interact. energy: 4.072 local terms energy: -958.873766 where: bonds (distance) C4'-P energy: -171.365 bonds (distance) P-C4' energy: -179.284 flat angles C4'-P-C4' energy: -202.196 flat angles P-C4'-P energy: -131.323 tors. eta vs tors. theta energy: -274.706 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -3029.428386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.428386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.171552 (E_RNA) where: Base-Base interactions energy: -2087.367 where: short stacking energy: -854.898 Base-Backbone interact. energy: -2.734 local terms energy: -943.070247 where: bonds (distance) C4'-P energy: -149.393 bonds (distance) P-C4' energy: -174.238 flat angles C4'-P-C4' energy: -203.962 flat angles P-C4'-P energy: -139.917 tors. eta vs tors. theta energy: -275.560 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2834.281063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.281063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.774647 (E_RNA) where: Base-Base interactions energy: -1921.135 where: short stacking energy: -776.256 Base-Backbone interact. energy: 1.932 local terms energy: -919.571775 where: bonds (distance) C4'-P energy: -169.482 bonds (distance) P-C4' energy: -181.837 flat angles C4'-P-C4' energy: -194.731 flat angles P-C4'-P energy: -130.718 tors. eta vs tors. theta energy: -242.804 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2748.062557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.062557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.914450 (E_RNA) where: Base-Base interactions energy: -1887.662 where: short stacking energy: -770.757 Base-Backbone interact. energy: -3.224 local terms energy: -863.028081 where: bonds (distance) C4'-P energy: -145.512 bonds (distance) P-C4' energy: -173.020 flat angles C4'-P-C4' energy: -171.249 flat angles P-C4'-P energy: -130.315 tors. eta vs tors. theta energy: -242.933 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2680.109578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.109578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.642012 (E_RNA) where: Base-Base interactions energy: -1831.512 where: short stacking energy: -750.817 Base-Backbone interact. energy: 0.328 local terms energy: -853.458078 where: bonds (distance) C4'-P energy: -159.753 bonds (distance) P-C4' energy: -156.775 flat angles C4'-P-C4' energy: -171.935 flat angles P-C4'-P energy: -126.517 tors. eta vs tors. theta energy: -238.477 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2456.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.018289 (E_RNA) where: Base-Base interactions energy: -1650.669 where: short stacking energy: -679.355 Base-Backbone interact. energy: -3.518 local terms energy: -806.830588 where: bonds (distance) C4'-P energy: -158.573 bonds (distance) P-C4' energy: -166.425 flat angles C4'-P-C4' energy: -152.753 flat angles P-C4'-P energy: -124.924 tors. eta vs tors. theta energy: -204.155 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2258.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.909621 (E_RNA) where: Base-Base interactions energy: -1532.995 where: short stacking energy: -604.946 Base-Backbone interact. energy: 4.660 local terms energy: -746.574596 where: bonds (distance) C4'-P energy: -145.294 bonds (distance) P-C4' energy: -154.721 flat angles C4'-P-C4' energy: -167.278 flat angles P-C4'-P energy: -89.906 tors. eta vs tors. theta energy: -189.376 Dist. restrs. and SS energy: 16.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2218.962837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.962837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.340551 (E_RNA) where: Base-Base interactions energy: -1528.293 where: short stacking energy: -617.867 Base-Backbone interact. energy: 0.119 local terms energy: -699.167106 where: bonds (distance) C4'-P energy: -116.918 bonds (distance) P-C4' energy: -149.184 flat angles C4'-P-C4' energy: -153.368 flat angles P-C4'-P energy: -97.211 tors. eta vs tors. theta energy: -182.486 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2012.805597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.805597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.249237 (E_RNA) where: Base-Base interactions energy: -1389.477 where: short stacking energy: -513.838 Base-Backbone interact. energy: -1.210 local terms energy: -640.563025 where: bonds (distance) C4'-P energy: -122.878 bonds (distance) P-C4' energy: -144.228 flat angles C4'-P-C4' energy: -157.235 flat angles P-C4'-P energy: -97.573 tors. eta vs tors. theta energy: -118.649 Dist. restrs. and SS energy: 18.444 (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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -3283.673836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.673836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.071320 (E_RNA) where: Base-Base interactions energy: -2306.551 where: short stacking energy: -951.723 Base-Backbone interact. energy: 6.206 local terms energy: -986.726465 where: bonds (distance) C4'-P energy: -179.861 bonds (distance) P-C4' energy: -176.298 flat angles C4'-P-C4' energy: -199.048 flat angles P-C4'-P energy: -130.805 tors. eta vs tors. theta energy: -300.714 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -3196.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.016012 (E_RNA) where: Base-Base interactions energy: -2198.076 where: short stacking energy: -893.479 Base-Backbone interact. energy: -2.677 local terms energy: -1000.262396 where: bonds (distance) C4'-P energy: -175.669 bonds (distance) P-C4' energy: -181.892 flat angles C4'-P-C4' energy: -211.939 flat angles P-C4'-P energy: -154.439 tors. eta vs tors. theta energy: -276.324 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2951.803555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.803555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.913921 (E_RNA) where: Base-Base interactions energy: -2039.470 where: short stacking energy: -824.140 Base-Backbone interact. energy: 0.474 local terms energy: -918.918048 where: bonds (distance) C4'-P energy: -149.462 bonds (distance) P-C4' energy: -178.936 flat angles C4'-P-C4' energy: -194.211 flat angles P-C4'-P energy: -138.523 tors. eta vs tors. theta energy: -257.786 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2860.240434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.240434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.671501 (E_RNA) where: Base-Base interactions energy: -1958.620 where: short stacking energy: -786.316 Base-Backbone interact. energy: -4.147 local terms energy: -901.904412 where: bonds (distance) C4'-P energy: -154.512 bonds (distance) P-C4' energy: -183.492 flat angles C4'-P-C4' energy: -197.015 flat angles P-C4'-P energy: -115.565 tors. eta vs tors. theta energy: -251.320 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2804.037283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.037283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.675461 (E_RNA) where: Base-Base interactions energy: -1905.331 where: short stacking energy: -782.250 Base-Backbone interact. energy: -0.975 local terms energy: -901.369490 where: bonds (distance) C4'-P energy: -172.762 bonds (distance) P-C4' energy: -157.575 flat angles C4'-P-C4' energy: -201.860 flat angles P-C4'-P energy: -118.617 tors. eta vs tors. theta energy: -250.556 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2718.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.018139 (E_RNA) where: Base-Base interactions energy: -1854.443 where: short stacking energy: -759.785 Base-Backbone interact. energy: 1.022 local terms energy: -871.597543 where: bonds (distance) C4'-P energy: -157.431 bonds (distance) P-C4' energy: -161.448 flat angles C4'-P-C4' energy: -194.530 flat angles P-C4'-P energy: -115.231 tors. eta vs tors. theta energy: -242.956 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2489.550559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.550559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.779646 (E_RNA) where: Base-Base interactions energy: -1694.753 where: short stacking energy: -709.482 Base-Backbone interact. energy: -0.434 local terms energy: -800.592472 where: bonds (distance) C4'-P energy: -180.743 bonds (distance) P-C4' energy: -158.244 flat angles C4'-P-C4' energy: -151.777 flat angles P-C4'-P energy: -105.734 tors. eta vs tors. theta energy: -204.094 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2213.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.176240 (E_RNA) where: Base-Base interactions energy: -1515.383 where: short stacking energy: -611.642 Base-Backbone interact. energy: 4.458 local terms energy: -722.251534 where: bonds (distance) C4'-P energy: -143.012 bonds (distance) P-C4' energy: -159.056 flat angles C4'-P-C4' energy: -150.055 flat angles P-C4'-P energy: -104.693 tors. eta vs tors. theta energy: -165.436 Dist. restrs. and SS energy: 19.663 (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: 282 Temperature: 1.300000 Total energy: -2282.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.161662 (E_RNA) where: Base-Base interactions energy: -1540.559 where: short stacking energy: -627.946 Base-Backbone interact. energy: 1.474 local terms energy: -753.075861 where: bonds (distance) C4'-P energy: -144.977 bonds (distance) P-C4' energy: -162.739 flat angles C4'-P-C4' energy: -150.854 flat angles P-C4'-P energy: -110.761 tors. eta vs tors. theta energy: -183.745 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1896.454047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.454047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.541164 (E_RNA) where: Base-Base interactions energy: -1286.143 where: short stacking energy: -523.626 Base-Backbone interact. energy: -0.187 local terms energy: -630.211269 where: bonds (distance) C4'-P energy: -123.645 bonds (distance) P-C4' energy: -144.765 flat angles C4'-P-C4' energy: -158.096 flat angles P-C4'-P energy: -63.424 tors. eta vs tors. theta energy: -140.281 Dist. restrs. and SS energy: 20.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -3262.320092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.320092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.217716 (E_RNA) where: Base-Base interactions energy: -2262.956 where: short stacking energy: -952.652 Base-Backbone interact. energy: 4.646 local terms energy: -1007.907616 where: bonds (distance) C4'-P energy: -181.727 bonds (distance) P-C4' energy: -171.432 flat angles C4'-P-C4' energy: -208.107 flat angles P-C4'-P energy: -144.623 tors. eta vs tors. theta energy: -302.019 Dist. restrs. and SS energy: 3.898 (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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -3230.353830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.353830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3233.857365 (E_RNA) where: Base-Base interactions energy: -2258.143 where: short stacking energy: -908.508 Base-Backbone interact. energy: -2.189 local terms energy: -973.525394 where: bonds (distance) C4'-P energy: -167.441 bonds (distance) P-C4' energy: -186.346 flat angles C4'-P-C4' energy: -210.918 flat angles P-C4'-P energy: -127.045 tors. eta vs tors. theta energy: -281.775 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2971.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.704249 (E_RNA) where: Base-Base interactions energy: -2045.645 where: short stacking energy: -827.196 Base-Backbone interact. energy: -3.314 local terms energy: -927.745521 where: bonds (distance) C4'-P energy: -149.424 bonds (distance) P-C4' energy: -189.227 flat angles C4'-P-C4' energy: -190.311 flat angles P-C4'-P energy: -141.931 tors. eta vs tors. theta energy: -256.853 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2861.805625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.805625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.750253 (E_RNA) where: Base-Base interactions energy: -1973.398 where: short stacking energy: -803.354 Base-Backbone interact. energy: -2.314 local terms energy: -888.037825 where: bonds (distance) C4'-P energy: -171.044 bonds (distance) P-C4' energy: -163.274 flat angles C4'-P-C4' energy: -193.179 flat angles P-C4'-P energy: -113.778 tors. eta vs tors. theta energy: -246.763 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2771.348318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.348318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.265287 (E_RNA) where: Base-Base interactions energy: -1890.791 where: short stacking energy: -786.582 Base-Backbone interact. energy: 8.183 local terms energy: -892.656620 where: bonds (distance) C4'-P energy: -170.542 bonds (distance) P-C4' energy: -156.335 flat angles C4'-P-C4' energy: -189.184 flat angles P-C4'-P energy: -135.474 tors. eta vs tors. theta energy: -241.121 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2648.467825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.203540 (E_RNA) where: Base-Base interactions energy: -1815.342 where: short stacking energy: -736.278 Base-Backbone interact. energy: -1.352 local terms energy: -837.509026 where: bonds (distance) C4'-P energy: -160.795 bonds (distance) P-C4' energy: -166.218 flat angles C4'-P-C4' energy: -169.822 flat angles P-C4'-P energy: -116.288 tors. eta vs tors. theta energy: -224.386 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2464.369088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.369088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.708988 (E_RNA) where: Base-Base interactions energy: -1678.084 where: short stacking energy: -712.732 Base-Backbone interact. energy: -0.536 local terms energy: -792.088769 where: bonds (distance) C4'-P energy: -156.215 bonds (distance) P-C4' energy: -150.727 flat angles C4'-P-C4' energy: -176.933 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -214.466 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2341.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.131499 (E_RNA) where: Base-Base interactions energy: -1631.761 where: short stacking energy: -674.664 Base-Backbone interact. energy: -2.571 local terms energy: -714.799404 where: bonds (distance) C4'-P energy: -130.005 bonds (distance) P-C4' energy: -151.741 flat angles C4'-P-C4' energy: -160.649 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -183.576 Dist. restrs. and SS energy: 7.594 (S_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: 283 Temperature: 1.300000 Total energy: -2189.444008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.444008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.687330 (E_RNA) where: Base-Base interactions energy: -1469.080 where: short stacking energy: -599.894 Base-Backbone interact. energy: -2.376 local terms energy: -734.231960 where: bonds (distance) C4'-P energy: -147.447 bonds (distance) P-C4' energy: -156.344 flat angles C4'-P-C4' energy: -172.802 flat angles P-C4'-P energy: -79.821 tors. eta vs tors. theta energy: -177.818 Dist. restrs. and SS energy: 16.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1972.049562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.049562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.811500 (E_RNA) where: Base-Base interactions energy: -1320.654 where: short stacking energy: -524.478 Base-Backbone interact. energy: -1.330 local terms energy: -669.828088 where: bonds (distance) C4'-P energy: -140.721 bonds (distance) P-C4' energy: -145.862 flat angles C4'-P-C4' energy: -132.651 flat angles P-C4'-P energy: -97.590 tors. eta vs tors. theta energy: -153.004 Dist. restrs. and SS energy: 19.762 (S_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: 284 Temperature: 0.900000 Total energy: -3237.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.409310 (E_RNA) where: Base-Base interactions energy: -2291.433 where: short stacking energy: -931.495 Base-Backbone interact. energy: 0.047 local terms energy: -949.023305 where: bonds (distance) C4'-P energy: -155.952 bonds (distance) P-C4' energy: -172.227 flat angles C4'-P-C4' energy: -210.370 flat angles P-C4'-P energy: -125.087 tors. eta vs tors. theta energy: -285.387 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -3166.099378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.099378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.283958 (E_RNA) where: Base-Base interactions energy: -2228.369 where: short stacking energy: -900.119 Base-Backbone interact. energy: -2.627 local terms energy: -939.288024 where: bonds (distance) C4'-P energy: -156.104 bonds (distance) P-C4' energy: -163.126 flat angles C4'-P-C4' energy: -204.339 flat angles P-C4'-P energy: -134.544 tors. eta vs tors. theta energy: -281.175 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2957.231685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.231685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.380109 (E_RNA) where: Base-Base interactions energy: -2029.272 where: short stacking energy: -815.019 Base-Backbone interact. energy: 1.808 local terms energy: -933.916094 where: bonds (distance) C4'-P energy: -170.849 bonds (distance) P-C4' energy: -178.183 flat angles C4'-P-C4' energy: -200.801 flat angles P-C4'-P energy: -127.423 tors. eta vs tors. theta energy: -256.661 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2861.809853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.809853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.209426 (E_RNA) where: Base-Base interactions energy: -1974.594 where: short stacking energy: -819.126 Base-Backbone interact. energy: -2.527 local terms energy: -889.088381 where: bonds (distance) C4'-P energy: -161.356 bonds (distance) P-C4' energy: -165.494 flat angles C4'-P-C4' energy: -197.770 flat angles P-C4'-P energy: -133.593 tors. eta vs tors. theta energy: -230.876 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2765.662050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.662050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.932784 (E_RNA) where: Base-Base interactions energy: -1898.987 where: short stacking energy: -776.177 Base-Backbone interact. energy: -5.915 local terms energy: -866.030734 where: bonds (distance) C4'-P energy: -149.456 bonds (distance) P-C4' energy: -158.574 flat angles C4'-P-C4' energy: -192.738 flat angles P-C4'-P energy: -123.028 tors. eta vs tors. theta energy: -242.235 Dist. restrs. and SS energy: 5.271 (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: 284 Temperature: 1.150000 Total energy: -2701.992896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.992896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.511183 (E_RNA) where: Base-Base interactions energy: -1874.537 where: short stacking energy: -758.876 Base-Backbone interact. energy: -5.557 local terms energy: -827.417910 where: bonds (distance) C4'-P energy: -148.099 bonds (distance) P-C4' energy: -147.861 flat angles C4'-P-C4' energy: -183.631 flat angles P-C4'-P energy: -111.537 tors. eta vs tors. theta energy: -236.290 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2490.027477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.027477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.634188 (E_RNA) where: Base-Base interactions energy: -1705.849 where: short stacking energy: -719.310 Base-Backbone interact. energy: 3.282 local terms energy: -793.067454 where: bonds (distance) C4'-P energy: -144.605 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -167.719 flat angles P-C4'-P energy: -105.557 tors. eta vs tors. theta energy: -219.993 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2255.322528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.397713 (E_RNA) where: Base-Base interactions energy: -1546.246 where: short stacking energy: -624.848 Base-Backbone interact. energy: 8.397 local terms energy: -731.549229 where: bonds (distance) C4'-P energy: -160.541 bonds (distance) P-C4' energy: -144.464 flat angles C4'-P-C4' energy: -165.788 flat angles P-C4'-P energy: -81.775 tors. eta vs tors. theta energy: -178.981 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2095.200199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.200199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.578367 (E_RNA) where: Base-Base interactions energy: -1400.401 where: short stacking energy: -558.366 Base-Backbone interact. energy: -3.515 local terms energy: -706.662332 where: bonds (distance) C4'-P energy: -143.463 bonds (distance) P-C4' energy: -152.489 flat angles C4'-P-C4' energy: -138.740 flat angles P-C4'-P energy: -109.170 tors. eta vs tors. theta energy: -162.801 Dist. restrs. and SS energy: 15.378 (S_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: 284 Temperature: 1.350000 Total energy: -2005.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.145235 (E_RNA) where: Base-Base interactions energy: -1388.377 where: short stacking energy: -532.505 Base-Backbone interact. energy: -2.319 local terms energy: -635.449277 where: bonds (distance) C4'-P energy: -130.354 bonds (distance) P-C4' energy: -139.859 flat angles C4'-P-C4' energy: -140.393 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -141.025 Dist. restrs. and SS energy: 20.943 (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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -3238.297201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.297201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.508487 (E_RNA) where: Base-Base interactions energy: -2243.029 where: short stacking energy: -907.720 Base-Backbone interact. energy: -4.857 local terms energy: -992.622737 where: bonds (distance) C4'-P energy: -183.642 bonds (distance) P-C4' energy: -176.651 flat angles C4'-P-C4' energy: -209.220 flat angles P-C4'-P energy: -138.523 tors. eta vs tors. theta energy: -284.588 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -3199.133010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.133010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.192627 (E_RNA) where: Base-Base interactions energy: -2212.137 where: short stacking energy: -881.935 Base-Backbone interact. energy: 0.368 local terms energy: -990.424118 where: bonds (distance) C4'-P energy: -167.222 bonds (distance) P-C4' energy: -192.073 flat angles C4'-P-C4' energy: -213.075 flat angles P-C4'-P energy: -128.084 tors. eta vs tors. theta energy: -289.970 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -3009.948729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.948729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.580225 (E_RNA) where: Base-Base interactions energy: -2080.055 where: short stacking energy: -854.594 Base-Backbone interact. energy: -2.285 local terms energy: -931.240133 where: bonds (distance) C4'-P energy: -176.164 bonds (distance) P-C4' energy: -177.638 flat angles C4'-P-C4' energy: -196.621 flat angles P-C4'-P energy: -120.663 tors. eta vs tors. theta energy: -260.154 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2876.473343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.236911 (E_RNA) where: Base-Base interactions energy: -2029.866 where: short stacking energy: -804.365 Base-Backbone interact. energy: -4.211 local terms energy: -847.159943 where: bonds (distance) C4'-P energy: -142.562 bonds (distance) P-C4' energy: -169.706 flat angles C4'-P-C4' energy: -173.039 flat angles P-C4'-P energy: -115.575 tors. eta vs tors. theta energy: -246.277 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2761.652793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.652793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.291512 (E_RNA) where: Base-Base interactions energy: -1949.151 where: short stacking energy: -795.761 Base-Backbone interact. energy: 2.827 local terms energy: -819.967608 where: bonds (distance) C4'-P energy: -142.465 bonds (distance) P-C4' energy: -141.365 flat angles C4'-P-C4' energy: -185.627 flat angles P-C4'-P energy: -112.627 tors. eta vs tors. theta energy: -237.885 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2658.267866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.267866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.787594 (E_RNA) where: Base-Base interactions energy: -1786.539 where: short stacking energy: -753.257 Base-Backbone interact. energy: -3.665 local terms energy: -873.583782 where: bonds (distance) C4'-P energy: -143.666 bonds (distance) P-C4' energy: -164.520 flat angles C4'-P-C4' energy: -191.356 flat angles P-C4'-P energy: -123.922 tors. eta vs tors. theta energy: -250.119 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2429.599892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.599892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.761989 (E_RNA) where: Base-Base interactions energy: -1631.458 where: short stacking energy: -682.472 Base-Backbone interact. energy: -2.370 local terms energy: -803.933467 where: bonds (distance) C4'-P energy: -147.088 bonds (distance) P-C4' energy: -156.203 flat angles C4'-P-C4' energy: -153.275 flat angles P-C4'-P energy: -130.646 tors. eta vs tors. theta energy: -216.721 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2277.514628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.514628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.411883 (E_RNA) where: Base-Base interactions energy: -1557.953 where: short stacking energy: -640.905 Base-Backbone interact. energy: -3.203 local terms energy: -721.255960 where: bonds (distance) C4'-P energy: -139.834 bonds (distance) P-C4' energy: -140.011 flat angles C4'-P-C4' energy: -171.218 flat angles P-C4'-P energy: -92.660 tors. eta vs tors. theta energy: -177.534 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2115.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.245306 (E_RNA) where: Base-Base interactions energy: -1446.838 where: short stacking energy: -566.942 Base-Backbone interact. energy: 4.418 local terms energy: -683.825590 where: bonds (distance) C4'-P energy: -153.129 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -152.147 flat angles P-C4'-P energy: -97.793 tors. eta vs tors. theta energy: -159.043 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1974.458560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.458560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.192836 (E_RNA) where: Base-Base interactions energy: -1315.980 where: short stacking energy: -514.665 Base-Backbone interact. energy: -1.707 local terms energy: -680.505872 where: bonds (distance) C4'-P energy: -149.749 bonds (distance) P-C4' energy: -144.606 flat angles C4'-P-C4' energy: -135.636 flat angles P-C4'-P energy: -108.788 tors. eta vs tors. theta energy: -141.728 Dist. restrs. and SS energy: 23.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -3234.440840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.440840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.579390 (E_RNA) where: Base-Base interactions energy: -2238.403 where: short stacking energy: -879.498 Base-Backbone interact. energy: -2.609 local terms energy: -995.567748 where: bonds (distance) C4'-P energy: -181.629 bonds (distance) P-C4' energy: -172.955 flat angles C4'-P-C4' energy: -215.358 flat angles P-C4'-P energy: -141.083 tors. eta vs tors. theta energy: -284.543 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -3165.150544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.150544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.002572 (E_RNA) where: Base-Base interactions energy: -2213.852 where: short stacking energy: -919.791 Base-Backbone interact. energy: -0.536 local terms energy: -955.615154 where: bonds (distance) C4'-P energy: -176.060 bonds (distance) P-C4' energy: -175.608 flat angles C4'-P-C4' energy: -205.035 flat angles P-C4'-P energy: -119.983 tors. eta vs tors. theta energy: -278.929 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2980.730914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.730914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.242967 (E_RNA) where: Base-Base interactions energy: -2072.586 where: short stacking energy: -849.344 Base-Backbone interact. energy: -0.887 local terms energy: -911.769620 where: bonds (distance) C4'-P energy: -157.610 bonds (distance) P-C4' energy: -167.878 flat angles C4'-P-C4' energy: -207.346 flat angles P-C4'-P energy: -119.944 tors. eta vs tors. theta energy: -258.991 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2898.511172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.149470 (E_RNA) where: Base-Base interactions energy: -1983.317 where: short stacking energy: -821.197 Base-Backbone interact. energy: -5.268 local terms energy: -913.563981 where: bonds (distance) C4'-P energy: -151.367 bonds (distance) P-C4' energy: -178.776 flat angles C4'-P-C4' energy: -189.486 flat angles P-C4'-P energy: -133.105 tors. eta vs tors. theta energy: -260.830 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2772.792370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.792370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.462792 (E_RNA) where: Base-Base interactions energy: -1894.129 where: short stacking energy: -790.884 Base-Backbone interact. energy: -1.535 local terms energy: -880.799129 where: bonds (distance) C4'-P energy: -171.203 bonds (distance) P-C4' energy: -131.913 flat angles C4'-P-C4' energy: -194.394 flat angles P-C4'-P energy: -133.021 tors. eta vs tors. theta energy: -250.269 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2675.626189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.626189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.932024 (E_RNA) where: Base-Base interactions energy: -1845.401 where: short stacking energy: -789.031 Base-Backbone interact. energy: -4.028 local terms energy: -830.503273 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -156.150 flat angles C4'-P-C4' energy: -180.435 flat angles P-C4'-P energy: -123.611 tors. eta vs tors. theta energy: -234.739 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2461.147382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.147382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.956792 (E_RNA) where: Base-Base interactions energy: -1653.897 where: short stacking energy: -681.806 Base-Backbone interact. energy: 1.129 local terms energy: -813.188869 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -159.702 flat angles C4'-P-C4' energy: -180.165 flat angles P-C4'-P energy: -116.690 tors. eta vs tors. theta energy: -217.221 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2240.762478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.762478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.922898 (E_RNA) where: Base-Base interactions energy: -1518.202 where: short stacking energy: -612.709 Base-Backbone interact. energy: 3.815 local terms energy: -739.535836 where: bonds (distance) C4'-P energy: -115.059 bonds (distance) P-C4' energy: -161.284 flat angles C4'-P-C4' energy: -171.224 flat angles P-C4'-P energy: -113.909 tors. eta vs tors. theta energy: -178.061 Dist. restrs. and SS energy: 13.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2125.239059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.239059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.892888 (E_RNA) where: Base-Base interactions energy: -1416.687 where: short stacking energy: -563.738 Base-Backbone interact. energy: -1.466 local terms energy: -718.739398 where: bonds (distance) C4'-P energy: -132.532 bonds (distance) P-C4' energy: -171.790 flat angles C4'-P-C4' energy: -171.163 flat angles P-C4'-P energy: -88.940 tors. eta vs tors. theta energy: -154.314 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2013.505493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.505493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.709608 (E_RNA) where: Base-Base interactions energy: -1387.456 where: short stacking energy: -544.383 Base-Backbone interact. energy: 7.280 local terms energy: -650.533790 where: bonds (distance) C4'-P energy: -122.591 bonds (distance) P-C4' energy: -143.480 flat angles C4'-P-C4' energy: -143.800 flat angles P-C4'-P energy: -85.563 tors. eta vs tors. theta energy: -155.100 Dist. restrs. and SS energy: 17.204 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -3282.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.475214 (E_RNA) where: Base-Base interactions energy: -2280.568 where: short stacking energy: -908.771 Base-Backbone interact. energy: -1.505 local terms energy: -1003.402342 where: bonds (distance) C4'-P energy: -177.732 bonds (distance) P-C4' energy: -202.405 flat angles C4'-P-C4' energy: -202.263 flat angles P-C4'-P energy: -139.042 tors. eta vs tors. theta energy: -281.960 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -3174.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.029373 (E_RNA) where: Base-Base interactions energy: -2188.173 where: short stacking energy: -904.027 Base-Backbone interact. energy: -4.306 local terms energy: -984.550968 where: bonds (distance) C4'-P energy: -172.981 bonds (distance) P-C4' energy: -175.081 flat angles C4'-P-C4' energy: -209.902 flat angles P-C4'-P energy: -139.284 tors. eta vs tors. theta energy: -287.303 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -3017.954947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.954947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.428077 (E_RNA) where: Base-Base interactions energy: -2103.353 where: short stacking energy: -860.162 Base-Backbone interact. energy: 1.248 local terms energy: -919.322765 where: bonds (distance) C4'-P energy: -182.357 bonds (distance) P-C4' energy: -167.044 flat angles C4'-P-C4' energy: -190.219 flat angles P-C4'-P energy: -117.782 tors. eta vs tors. theta energy: -261.921 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2917.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.209989 (E_RNA) where: Base-Base interactions energy: -1997.944 where: short stacking energy: -824.711 Base-Backbone interact. energy: -1.141 local terms energy: -922.124801 where: bonds (distance) C4'-P energy: -169.890 bonds (distance) P-C4' energy: -164.177 flat angles C4'-P-C4' energy: -202.258 flat angles P-C4'-P energy: -118.223 tors. eta vs tors. theta energy: -267.577 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2727.789395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.789395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.367970 (E_RNA) where: Base-Base interactions energy: -1890.320 where: short stacking energy: -780.230 Base-Backbone interact. energy: 4.317 local terms energy: -845.364707 where: bonds (distance) C4'-P energy: -159.411 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -177.639 flat angles P-C4'-P energy: -130.245 tors. eta vs tors. theta energy: -241.269 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2695.222703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.222703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.325826 (E_RNA) where: Base-Base interactions energy: -1867.670 where: short stacking energy: -749.533 Base-Backbone interact. energy: -0.705 local terms energy: -833.950693 where: bonds (distance) C4'-P energy: -148.883 bonds (distance) P-C4' energy: -155.517 flat angles C4'-P-C4' energy: -186.604 flat angles P-C4'-P energy: -118.520 tors. eta vs tors. theta energy: -224.426 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2450.142918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.142918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.236590 (E_RNA) where: Base-Base interactions energy: -1652.845 where: short stacking energy: -684.284 Base-Backbone interact. energy: 5.292 local terms energy: -811.682770 where: bonds (distance) C4'-P energy: -160.931 bonds (distance) P-C4' energy: -142.667 flat angles C4'-P-C4' energy: -178.864 flat angles P-C4'-P energy: -118.479 tors. eta vs tors. theta energy: -210.742 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2265.173967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.173967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.387625 (E_RNA) where: Base-Base interactions energy: -1561.873 where: short stacking energy: -653.256 Base-Backbone interact. energy: -0.975 local terms energy: -719.540008 where: bonds (distance) C4'-P energy: -118.494 bonds (distance) P-C4' energy: -154.146 flat angles C4'-P-C4' energy: -166.658 flat angles P-C4'-P energy: -109.426 tors. eta vs tors. theta energy: -170.815 Dist. restrs. and SS energy: 17.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2134.762314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.762314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.468217 (E_RNA) where: Base-Base interactions energy: -1429.791 where: short stacking energy: -542.164 Base-Backbone interact. energy: -4.416 local terms energy: -717.260967 where: bonds (distance) C4'-P energy: -163.074 bonds (distance) P-C4' energy: -135.117 flat angles C4'-P-C4' energy: -166.559 flat angles P-C4'-P energy: -98.196 tors. eta vs tors. theta energy: -154.315 Dist. restrs. and SS energy: 16.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2013.802099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.802099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.921887 (E_RNA) where: Base-Base interactions energy: -1409.927 where: short stacking energy: -544.595 Base-Backbone interact. energy: -3.446 local terms energy: -630.548469 where: bonds (distance) C4'-P energy: -129.212 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -166.436 flat angles P-C4'-P energy: -71.818 tors. eta vs tors. theta energy: -138.976 Dist. restrs. and SS energy: 30.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -3257.070272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3257.070272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.724813 (E_RNA) where: Base-Base interactions energy: -2253.307 where: short stacking energy: -942.011 Base-Backbone interact. energy: 0.456 local terms energy: -1006.874120 where: bonds (distance) C4'-P energy: -180.838 bonds (distance) P-C4' energy: -177.199 flat angles C4'-P-C4' energy: -215.620 flat angles P-C4'-P energy: -140.788 tors. eta vs tors. theta energy: -292.429 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -3168.672683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.672683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.929528 (E_RNA) where: Base-Base interactions energy: -2217.415 where: short stacking energy: -926.996 Base-Backbone interact. energy: -4.054 local terms energy: -950.460320 where: bonds (distance) C4'-P energy: -162.200 bonds (distance) P-C4' energy: -161.227 flat angles C4'-P-C4' energy: -195.983 flat angles P-C4'-P energy: -136.109 tors. eta vs tors. theta energy: -294.941 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2988.324466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.629365 (E_RNA) where: Base-Base interactions energy: -2050.438 where: short stacking energy: -853.198 Base-Backbone interact. energy: -0.205 local terms energy: -940.986357 where: bonds (distance) C4'-P energy: -166.723 bonds (distance) P-C4' energy: -173.904 flat angles C4'-P-C4' energy: -204.172 flat angles P-C4'-P energy: -134.799 tors. eta vs tors. theta energy: -261.389 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2912.062503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.062503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.302223 (E_RNA) where: Base-Base interactions energy: -2026.364 where: short stacking energy: -825.989 Base-Backbone interact. energy: -1.785 local terms energy: -891.153042 where: bonds (distance) C4'-P energy: -143.211 bonds (distance) P-C4' energy: -163.069 flat angles C4'-P-C4' energy: -189.931 flat angles P-C4'-P energy: -132.614 tors. eta vs tors. theta energy: -262.327 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2730.567911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.567911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.146974 (E_RNA) where: Base-Base interactions energy: -1876.232 where: short stacking energy: -774.230 Base-Backbone interact. energy: -3.190 local terms energy: -855.724552 where: bonds (distance) C4'-P energy: -155.452 bonds (distance) P-C4' energy: -171.144 flat angles C4'-P-C4' energy: -186.836 flat angles P-C4'-P energy: -113.287 tors. eta vs tors. theta energy: -229.006 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2657.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.589727 (E_RNA) where: Base-Base interactions energy: -1804.525 where: short stacking energy: -741.464 Base-Backbone interact. energy: -0.479 local terms energy: -856.585955 where: bonds (distance) C4'-P energy: -170.178 bonds (distance) P-C4' energy: -165.875 flat angles C4'-P-C4' energy: -171.217 flat angles P-C4'-P energy: -100.555 tors. eta vs tors. theta energy: -248.761 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2441.208215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.208215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.497013 (E_RNA) where: Base-Base interactions energy: -1672.287 where: short stacking energy: -679.542 Base-Backbone interact. energy: 1.553 local terms energy: -776.763275 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -156.847 flat angles C4'-P-C4' energy: -159.121 flat angles P-C4'-P energy: -100.824 tors. eta vs tors. theta energy: -224.866 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2336.955276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.955276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.287781 (E_RNA) where: Base-Base interactions energy: -1601.142 where: short stacking energy: -681.507 Base-Backbone interact. energy: 1.270 local terms energy: -745.415440 where: bonds (distance) C4'-P energy: -146.159 bonds (distance) P-C4' energy: -147.329 flat angles C4'-P-C4' energy: -160.748 flat angles P-C4'-P energy: -97.100 tors. eta vs tors. theta energy: -194.080 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2117.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.533823 (E_RNA) where: Base-Base interactions energy: -1427.260 where: short stacking energy: -581.223 Base-Backbone interact. energy: -6.070 local terms energy: -701.204135 where: bonds (distance) C4'-P energy: -133.050 bonds (distance) P-C4' energy: -157.796 flat angles C4'-P-C4' energy: -155.711 flat angles P-C4'-P energy: -81.593 tors. eta vs tors. theta energy: -173.054 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1969.812406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.812406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.182119 (E_RNA) where: Base-Base interactions energy: -1348.394 where: short stacking energy: -530.822 Base-Backbone interact. energy: 2.315 local terms energy: -640.102731 where: bonds (distance) C4'-P energy: -127.099 bonds (distance) P-C4' energy: -144.780 flat angles C4'-P-C4' energy: -153.352 flat angles P-C4'-P energy: -80.311 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 16.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -3234.242923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.242923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.947009 (E_RNA) where: Base-Base interactions energy: -2214.818 where: short stacking energy: -929.156 Base-Backbone interact. energy: -2.678 local terms energy: -1020.451138 where: bonds (distance) C4'-P energy: -187.231 bonds (distance) P-C4' energy: -174.002 flat angles C4'-P-C4' energy: -205.628 flat angles P-C4'-P energy: -147.023 tors. eta vs tors. theta energy: -306.567 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -3207.129720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.129720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.542016 (E_RNA) where: Base-Base interactions energy: -2213.925 where: short stacking energy: -917.877 Base-Backbone interact. energy: -4.693 local terms energy: -991.924356 where: bonds (distance) C4'-P energy: -171.893 bonds (distance) P-C4' energy: -185.040 flat angles C4'-P-C4' energy: -212.147 flat angles P-C4'-P energy: -123.311 tors. eta vs tors. theta energy: -299.533 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2995.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.455139 (E_RNA) where: Base-Base interactions energy: -2049.663 where: short stacking energy: -844.185 Base-Backbone interact. energy: -2.396 local terms energy: -946.396870 where: bonds (distance) C4'-P energy: -167.055 bonds (distance) P-C4' energy: -193.775 flat angles C4'-P-C4' energy: -191.535 flat angles P-C4'-P energy: -134.689 tors. eta vs tors. theta energy: -259.343 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2874.272625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.272625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.174812 (E_RNA) where: Base-Base interactions energy: -1974.743 where: short stacking energy: -781.834 Base-Backbone interact. energy: -3.258 local terms energy: -902.173239 where: bonds (distance) C4'-P energy: -174.118 bonds (distance) P-C4' energy: -163.024 flat angles C4'-P-C4' energy: -195.938 flat angles P-C4'-P energy: -118.318 tors. eta vs tors. theta energy: -250.775 Dist. restrs. and SS energy: 5.902 (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: 289 Temperature: 1.100000 Total energy: -2788.276319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.276319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.203184 (E_RNA) where: Base-Base interactions energy: -1900.908 where: short stacking energy: -769.536 Base-Backbone interact. energy: 0.496 local terms energy: -891.791363 where: bonds (distance) C4'-P energy: -168.442 bonds (distance) P-C4' energy: -174.213 flat angles C4'-P-C4' energy: -193.327 flat angles P-C4'-P energy: -118.951 tors. eta vs tors. theta energy: -236.858 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2615.884897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.884897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.118441 (E_RNA) where: Base-Base interactions energy: -1812.343 where: short stacking energy: -754.327 Base-Backbone interact. energy: -5.346 local terms energy: -805.429846 where: bonds (distance) C4'-P energy: -150.909 bonds (distance) P-C4' energy: -141.301 flat angles C4'-P-C4' energy: -173.770 flat angles P-C4'-P energy: -111.255 tors. eta vs tors. theta energy: -228.195 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2428.197443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.197443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.276642 (E_RNA) where: Base-Base interactions energy: -1678.048 where: short stacking energy: -708.846 Base-Backbone interact. energy: -2.165 local terms energy: -753.063354 where: bonds (distance) C4'-P energy: -124.388 bonds (distance) P-C4' energy: -157.698 flat angles C4'-P-C4' energy: -179.951 flat angles P-C4'-P energy: -86.449 tors. eta vs tors. theta energy: -204.577 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2324.115388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.186898 (E_RNA) where: Base-Base interactions energy: -1556.456 where: short stacking energy: -619.494 Base-Backbone interact. energy: -4.338 local terms energy: -771.393130 where: bonds (distance) C4'-P energy: -158.844 bonds (distance) P-C4' energy: -156.944 flat angles C4'-P-C4' energy: -167.933 flat angles P-C4'-P energy: -99.913 tors. eta vs tors. theta energy: -187.759 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2068.878355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.878355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.743263 (E_RNA) where: Base-Base interactions energy: -1416.214 where: short stacking energy: -562.771 Base-Backbone interact. energy: 9.931 local terms energy: -687.459417 where: bonds (distance) C4'-P energy: -146.670 bonds (distance) P-C4' energy: -141.329 flat angles C4'-P-C4' energy: -122.785 flat angles P-C4'-P energy: -111.235 tors. eta vs tors. theta energy: -165.440 Dist. restrs. and SS energy: 24.865 (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: 289 Temperature: 1.350000 Total energy: -1906.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.249091 (E_RNA) where: Base-Base interactions energy: -1285.009 where: short stacking energy: -523.121 Base-Backbone interact. energy: 5.373 local terms energy: -652.612923 where: bonds (distance) C4'-P energy: -139.060 bonds (distance) P-C4' energy: -126.589 flat angles C4'-P-C4' energy: -149.569 flat angles P-C4'-P energy: -90.384 tors. eta vs tors. theta energy: -147.011 Dist. restrs. and SS energy: 26.123 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -3273.981570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.981570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.992975 (E_RNA) where: Base-Base interactions energy: -2263.168 where: short stacking energy: -913.693 Base-Backbone interact. energy: -2.731 local terms energy: -1010.094239 where: bonds (distance) C4'-P energy: -186.125 bonds (distance) P-C4' energy: -178.494 flat angles C4'-P-C4' energy: -211.509 flat angles P-C4'-P energy: -150.762 tors. eta vs tors. theta energy: -283.205 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -3166.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.557967 (E_RNA) where: Base-Base interactions energy: -2167.389 where: short stacking energy: -900.794 Base-Backbone interact. energy: -4.600 local terms energy: -998.569443 where: bonds (distance) C4'-P energy: -177.463 bonds (distance) P-C4' energy: -179.090 flat angles C4'-P-C4' energy: -208.369 flat angles P-C4'-P energy: -139.752 tors. eta vs tors. theta energy: -293.895 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -3038.224205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.224205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.836912 (E_RNA) where: Base-Base interactions energy: -2103.222 where: short stacking energy: -858.672 Base-Backbone interact. energy: -4.767 local terms energy: -932.847273 where: bonds (distance) C4'-P energy: -158.462 bonds (distance) P-C4' energy: -169.325 flat angles C4'-P-C4' energy: -199.499 flat angles P-C4'-P energy: -131.067 tors. eta vs tors. theta energy: -274.495 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2876.110797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.110797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.415414 (E_RNA) where: Base-Base interactions energy: -1962.688 where: short stacking energy: -811.691 Base-Backbone interact. energy: -2.311 local terms energy: -916.416437 where: bonds (distance) C4'-P energy: -174.955 bonds (distance) P-C4' energy: -172.859 flat angles C4'-P-C4' energy: -188.788 flat angles P-C4'-P energy: -120.280 tors. eta vs tors. theta energy: -259.534 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2821.191946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.191946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.297148 (E_RNA) where: Base-Base interactions energy: -1891.366 where: short stacking energy: -781.295 Base-Backbone interact. energy: -2.522 local terms energy: -933.409214 where: bonds (distance) C4'-P energy: -181.623 bonds (distance) P-C4' energy: -173.080 flat angles C4'-P-C4' energy: -199.186 flat angles P-C4'-P energy: -127.978 tors. eta vs tors. theta energy: -251.541 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2660.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.473782 (E_RNA) where: Base-Base interactions energy: -1826.591 where: short stacking energy: -743.353 Base-Backbone interact. energy: 3.884 local terms energy: -841.766858 where: bonds (distance) C4'-P energy: -145.774 bonds (distance) P-C4' energy: -170.593 flat angles C4'-P-C4' energy: -175.562 flat angles P-C4'-P energy: -118.340 tors. eta vs tors. theta energy: -231.496 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2374.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.925816 (E_RNA) where: Base-Base interactions energy: -1621.346 where: short stacking energy: -672.755 Base-Backbone interact. energy: -0.117 local terms energy: -760.462378 where: bonds (distance) C4'-P energy: -133.542 bonds (distance) P-C4' energy: -147.194 flat angles C4'-P-C4' energy: -175.128 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -210.565 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2327.036845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.036845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.523073 (E_RNA) where: Base-Base interactions energy: -1598.151 where: short stacking energy: -651.782 Base-Backbone interact. energy: 0.226 local terms energy: -737.597958 where: bonds (distance) C4'-P energy: -140.448 bonds (distance) P-C4' energy: -142.806 flat angles C4'-P-C4' energy: -158.309 flat angles P-C4'-P energy: -99.831 tors. eta vs tors. theta energy: -196.204 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2112.784556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.784556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.325989 (E_RNA) where: Base-Base interactions energy: -1444.609 where: short stacking energy: -570.063 Base-Backbone interact. energy: 0.672 local terms energy: -683.389560 where: bonds (distance) C4'-P energy: -142.274 bonds (distance) P-C4' energy: -117.533 flat angles C4'-P-C4' energy: -154.408 flat angles P-C4'-P energy: -95.102 tors. eta vs tors. theta energy: -174.072 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1922.868889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.868889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.578535 (E_RNA) where: Base-Base interactions energy: -1295.816 where: short stacking energy: -501.919 Base-Backbone interact. energy: -0.550 local terms energy: -654.212068 where: bonds (distance) C4'-P energy: -154.321 bonds (distance) P-C4' energy: -138.357 flat angles C4'-P-C4' energy: -141.188 flat angles P-C4'-P energy: -99.216 tors. eta vs tors. theta energy: -121.129 Dist. restrs. and SS energy: 27.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -3288.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.004677 (E_RNA) where: Base-Base interactions energy: -2288.590 where: short stacking energy: -935.031 Base-Backbone interact. energy: -0.053 local terms energy: -1003.361870 where: bonds (distance) C4'-P energy: -177.089 bonds (distance) P-C4' energy: -189.361 flat angles C4'-P-C4' energy: -203.277 flat angles P-C4'-P energy: -141.256 tors. eta vs tors. theta energy: -292.378 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -3183.118228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.118228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.999749 (E_RNA) where: Base-Base interactions energy: -2188.575 where: short stacking energy: -913.601 Base-Backbone interact. energy: -4.948 local terms energy: -992.476112 where: bonds (distance) C4'-P energy: -163.540 bonds (distance) P-C4' energy: -192.845 flat angles C4'-P-C4' energy: -204.338 flat angles P-C4'-P energy: -135.897 tors. eta vs tors. theta energy: -295.855 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -3013.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.555724 (E_RNA) where: Base-Base interactions energy: -2055.025 where: short stacking energy: -826.211 Base-Backbone interact. energy: 3.604 local terms energy: -967.134910 where: bonds (distance) C4'-P energy: -167.819 bonds (distance) P-C4' energy: -190.786 flat angles C4'-P-C4' energy: -202.796 flat angles P-C4'-P energy: -136.836 tors. eta vs tors. theta energy: -268.898 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2915.661362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.661362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.569695 (E_RNA) where: Base-Base interactions energy: -2003.574 where: short stacking energy: -820.119 Base-Backbone interact. energy: 6.457 local terms energy: -922.452192 where: bonds (distance) C4'-P energy: -164.861 bonds (distance) P-C4' energy: -166.799 flat angles C4'-P-C4' energy: -203.900 flat angles P-C4'-P energy: -141.346 tors. eta vs tors. theta energy: -245.546 Dist. restrs. and SS energy: 3.908 (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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2824.819127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.819127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.504902 (E_RNA) where: Base-Base interactions energy: -1970.513 where: short stacking energy: -788.765 Base-Backbone interact. energy: -1.458 local terms energy: -856.533571 where: bonds (distance) C4'-P energy: -143.985 bonds (distance) P-C4' energy: -141.752 flat angles C4'-P-C4' energy: -190.403 flat angles P-C4'-P energy: -128.030 tors. eta vs tors. theta energy: -252.364 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2627.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.755778 (E_RNA) where: Base-Base interactions energy: -1810.178 where: short stacking energy: -754.135 Base-Backbone interact. energy: -0.768 local terms energy: -819.810214 where: bonds (distance) C4'-P energy: -140.081 bonds (distance) P-C4' energy: -147.977 flat angles C4'-P-C4' energy: -182.707 flat angles P-C4'-P energy: -113.819 tors. eta vs tors. theta energy: -235.226 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2329.981709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.981709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.484492 (E_RNA) where: Base-Base interactions energy: -1587.742 where: short stacking energy: -646.960 Base-Backbone interact. energy: -2.972 local terms energy: -744.770796 where: bonds (distance) C4'-P energy: -133.292 bonds (distance) P-C4' energy: -159.362 flat angles C4'-P-C4' energy: -159.075 flat angles P-C4'-P energy: -93.915 tors. eta vs tors. theta energy: -199.128 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2369.372721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.372721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.167064 (E_RNA) where: Base-Base interactions energy: -1631.326 where: short stacking energy: -653.652 Base-Backbone interact. energy: 2.950 local terms energy: -748.791467 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -144.690 flat angles C4'-P-C4' energy: -172.023 flat angles P-C4'-P energy: -97.883 tors. eta vs tors. theta energy: -200.600 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2029.185411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.185411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.208857 (E_RNA) where: Base-Base interactions energy: -1392.646 where: short stacking energy: -549.523 Base-Backbone interact. energy: 5.494 local terms energy: -662.057025 where: bonds (distance) C4'-P energy: -149.213 bonds (distance) P-C4' energy: -150.049 flat angles C4'-P-C4' energy: -125.100 flat angles P-C4'-P energy: -98.427 tors. eta vs tors. theta energy: -139.268 Dist. restrs. and SS energy: 20.023 (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: 291 Temperature: 1.350000 Total energy: -1990.643379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.643379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.993496 (E_RNA) where: Base-Base interactions energy: -1330.577 where: short stacking energy: -512.975 Base-Backbone interact. energy: -2.110 local terms energy: -673.306338 where: bonds (distance) C4'-P energy: -135.563 bonds (distance) P-C4' energy: -151.455 flat angles C4'-P-C4' energy: -147.109 flat angles P-C4'-P energy: -88.673 tors. eta vs tors. theta energy: -150.507 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -3267.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.954878 (E_RNA) where: Base-Base interactions energy: -2270.657 where: short stacking energy: -908.688 Base-Backbone interact. energy: -1.116 local terms energy: -998.182486 where: bonds (distance) C4'-P energy: -175.224 bonds (distance) P-C4' energy: -184.393 flat angles C4'-P-C4' energy: -217.031 flat angles P-C4'-P energy: -138.181 tors. eta vs tors. theta energy: -283.354 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -3218.381987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.381987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.281835 (E_RNA) where: Base-Base interactions energy: -2211.422 where: short stacking energy: -927.651 Base-Backbone interact. energy: -3.096 local terms energy: -1007.763353 where: bonds (distance) C4'-P energy: -171.871 bonds (distance) P-C4' energy: -174.224 flat angles C4'-P-C4' energy: -211.228 flat angles P-C4'-P energy: -150.140 tors. eta vs tors. theta energy: -300.300 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -3033.357490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.357490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.569039 (E_RNA) where: Base-Base interactions energy: -2082.587 where: short stacking energy: -867.943 Base-Backbone interact. energy: -3.196 local terms energy: -949.785627 where: bonds (distance) C4'-P energy: -180.947 bonds (distance) P-C4' energy: -165.602 flat angles C4'-P-C4' energy: -204.670 flat angles P-C4'-P energy: -139.361 tors. eta vs tors. theta energy: -259.205 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2953.287740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.287740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.143087 (E_RNA) where: Base-Base interactions energy: -2051.277 where: short stacking energy: -863.243 Base-Backbone interact. energy: -3.736 local terms energy: -902.130627 where: bonds (distance) C4'-P energy: -145.438 bonds (distance) P-C4' energy: -164.454 flat angles C4'-P-C4' energy: -190.581 flat angles P-C4'-P energy: -140.256 tors. eta vs tors. theta energy: -261.401 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2843.265489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.265489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.137877 (E_RNA) where: Base-Base interactions energy: -1959.014 where: short stacking energy: -808.706 Base-Backbone interact. energy: -3.036 local terms energy: -886.088649 where: bonds (distance) C4'-P energy: -159.877 bonds (distance) P-C4' energy: -154.553 flat angles C4'-P-C4' energy: -193.486 flat angles P-C4'-P energy: -125.544 tors. eta vs tors. theta energy: -252.629 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2651.934183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.934183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.526843 (E_RNA) where: Base-Base interactions energy: -1805.562 where: short stacking energy: -718.730 Base-Backbone interact. energy: -1.282 local terms energy: -849.682858 where: bonds (distance) C4'-P energy: -145.244 bonds (distance) P-C4' energy: -165.750 flat angles C4'-P-C4' energy: -183.284 flat angles P-C4'-P energy: -133.085 tors. eta vs tors. theta energy: -222.320 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2421.280755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.280755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.735522 (E_RNA) where: Base-Base interactions energy: -1646.742 where: short stacking energy: -691.708 Base-Backbone interact. energy: -0.632 local terms energy: -779.362143 where: bonds (distance) C4'-P energy: -143.998 bonds (distance) P-C4' energy: -150.577 flat angles C4'-P-C4' energy: -158.382 flat angles P-C4'-P energy: -111.722 tors. eta vs tors. theta energy: -214.683 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2295.747223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.954526 (E_RNA) where: Base-Base interactions energy: -1573.153 where: short stacking energy: -634.766 Base-Backbone interact. energy: 2.254 local terms energy: -731.054718 where: bonds (distance) C4'-P energy: -156.849 bonds (distance) P-C4' energy: -138.557 flat angles C4'-P-C4' energy: -168.576 flat angles P-C4'-P energy: -85.312 tors. eta vs tors. theta energy: -181.761 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2145.326006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.326006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.194832 (E_RNA) where: Base-Base interactions energy: -1447.696 where: short stacking energy: -576.205 Base-Backbone interact. energy: -0.921 local terms energy: -711.578575 where: bonds (distance) C4'-P energy: -131.731 bonds (distance) P-C4' energy: -170.942 flat angles C4'-P-C4' energy: -164.793 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -172.883 Dist. restrs. and SS energy: 14.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2027.012617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.012617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.313510 (E_RNA) where: Base-Base interactions energy: -1351.983 where: short stacking energy: -542.253 Base-Backbone interact. energy: -1.215 local terms energy: -705.115290 where: bonds (distance) C4'-P energy: -129.380 bonds (distance) P-C4' energy: -140.717 flat angles C4'-P-C4' energy: -161.645 flat angles P-C4'-P energy: -109.166 tors. eta vs tors. theta energy: -164.208 Dist. restrs. and SS energy: 31.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -3260.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.691699 (E_RNA) where: Base-Base interactions energy: -2282.217 where: short stacking energy: -922.725 Base-Backbone interact. energy: -2.737 local terms energy: -977.737771 where: bonds (distance) C4'-P energy: -164.902 bonds (distance) P-C4' energy: -172.863 flat angles C4'-P-C4' energy: -204.857 flat angles P-C4'-P energy: -137.159 tors. eta vs tors. theta energy: -297.957 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -3171.377464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.377464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.508548 (E_RNA) where: Base-Base interactions energy: -2189.591 where: short stacking energy: -920.503 Base-Backbone interact. energy: 1.549 local terms energy: -988.466842 where: bonds (distance) C4'-P energy: -180.202 bonds (distance) P-C4' energy: -173.882 flat angles C4'-P-C4' energy: -200.566 flat angles P-C4'-P energy: -140.455 tors. eta vs tors. theta energy: -293.362 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -3002.482791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.482791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.295523 (E_RNA) where: Base-Base interactions energy: -2040.905 where: short stacking energy: -853.932 Base-Backbone interact. energy: -2.765 local terms energy: -962.624992 where: bonds (distance) C4'-P energy: -166.624 bonds (distance) P-C4' energy: -169.615 flat angles C4'-P-C4' energy: -219.952 flat angles P-C4'-P energy: -132.080 tors. eta vs tors. theta energy: -274.354 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2914.627707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.627707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.548537 (E_RNA) where: Base-Base interactions energy: -2030.082 where: short stacking energy: -853.738 Base-Backbone interact. energy: 5.259 local terms energy: -892.725741 where: bonds (distance) C4'-P energy: -140.239 bonds (distance) P-C4' energy: -166.664 flat angles C4'-P-C4' energy: -198.928 flat angles P-C4'-P energy: -132.552 tors. eta vs tors. theta energy: -254.342 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2783.970168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.970168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.597608 (E_RNA) where: Base-Base interactions energy: -1899.498 where: short stacking energy: -799.184 Base-Backbone interact. energy: -0.896 local terms energy: -886.203039 where: bonds (distance) C4'-P energy: -162.138 bonds (distance) P-C4' energy: -129.520 flat angles C4'-P-C4' energy: -195.284 flat angles P-C4'-P energy: -142.764 tors. eta vs tors. theta energy: -256.496 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2725.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.203906 (E_RNA) where: Base-Base interactions energy: -1889.421 where: short stacking energy: -795.277 Base-Backbone interact. energy: -3.404 local terms energy: -837.378207 where: bonds (distance) C4'-P energy: -155.834 bonds (distance) P-C4' energy: -137.119 flat angles C4'-P-C4' energy: -184.308 flat angles P-C4'-P energy: -113.407 tors. eta vs tors. theta energy: -246.710 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2412.047083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.047083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.311726 (E_RNA) where: Base-Base interactions energy: -1607.517 where: short stacking energy: -679.768 Base-Backbone interact. energy: -0.202 local terms energy: -814.592841 where: bonds (distance) C4'-P energy: -163.774 bonds (distance) P-C4' energy: -167.143 flat angles C4'-P-C4' energy: -168.933 flat angles P-C4'-P energy: -107.802 tors. eta vs tors. theta energy: -206.939 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2301.612381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.612381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.387545 (E_RNA) where: Base-Base interactions energy: -1560.139 where: short stacking energy: -640.344 Base-Backbone interact. energy: -3.223 local terms energy: -747.024750 where: bonds (distance) C4'-P energy: -155.405 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -162.544 flat angles P-C4'-P energy: -99.775 tors. eta vs tors. theta energy: -198.915 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2119.705625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.705625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.859752 (E_RNA) where: Base-Base interactions energy: -1442.344 where: short stacking energy: -565.493 Base-Backbone interact. energy: -0.999 local terms energy: -697.516944 where: bonds (distance) C4'-P energy: -130.727 bonds (distance) P-C4' energy: -137.312 flat angles C4'-P-C4' energy: -152.141 flat angles P-C4'-P energy: -110.314 tors. eta vs tors. theta energy: -167.023 Dist. restrs. and SS energy: 21.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1995.999899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.999899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.940892 (E_RNA) where: Base-Base interactions energy: -1385.414 where: short stacking energy: -550.936 Base-Backbone interact. energy: 2.544 local terms energy: -645.071311 where: bonds (distance) C4'-P energy: -130.756 bonds (distance) P-C4' energy: -98.462 flat angles C4'-P-C4' energy: -152.952 flat angles P-C4'-P energy: -105.919 tors. eta vs tors. theta energy: -156.982 Dist. restrs. and SS energy: 31.941 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -3247.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.440196 (E_RNA) where: Base-Base interactions energy: -2232.993 where: short stacking energy: -914.061 Base-Backbone interact. energy: -4.114 local terms energy: -1015.333592 where: bonds (distance) C4'-P energy: -183.238 bonds (distance) P-C4' energy: -189.590 flat angles C4'-P-C4' energy: -219.071 flat angles P-C4'-P energy: -141.851 tors. eta vs tors. theta energy: -281.585 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -3165.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.940410 (E_RNA) where: Base-Base interactions energy: -2185.766 where: short stacking energy: -906.138 Base-Backbone interact. energy: -3.963 local terms energy: -978.211624 where: bonds (distance) C4'-P energy: -169.848 bonds (distance) P-C4' energy: -172.617 flat angles C4'-P-C4' energy: -197.846 flat angles P-C4'-P energy: -144.882 tors. eta vs tors. theta energy: -293.019 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -3032.375147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.375147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.872204 (E_RNA) where: Base-Base interactions energy: -2068.308 where: short stacking energy: -868.218 Base-Backbone interact. energy: -2.634 local terms energy: -965.930020 where: bonds (distance) C4'-P energy: -169.765 bonds (distance) P-C4' energy: -179.311 flat angles C4'-P-C4' energy: -192.013 flat angles P-C4'-P energy: -153.599 tors. eta vs tors. theta energy: -271.242 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2887.444466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.444466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.302554 (E_RNA) where: Base-Base interactions energy: -1996.909 where: short stacking energy: -821.902 Base-Backbone interact. energy: -2.213 local terms energy: -892.180441 where: bonds (distance) C4'-P energy: -154.754 bonds (distance) P-C4' energy: -178.447 flat angles C4'-P-C4' energy: -184.307 flat angles P-C4'-P energy: -117.640 tors. eta vs tors. theta energy: -257.032 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2772.491982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.491982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.337939 (E_RNA) where: Base-Base interactions energy: -1913.373 where: short stacking energy: -787.838 Base-Backbone interact. energy: -1.031 local terms energy: -861.934270 where: bonds (distance) C4'-P energy: -144.466 bonds (distance) P-C4' energy: -170.495 flat angles C4'-P-C4' energy: -188.229 flat angles P-C4'-P energy: -125.911 tors. eta vs tors. theta energy: -232.834 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2678.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.983465 (E_RNA) where: Base-Base interactions energy: -1860.168 where: short stacking energy: -781.465 Base-Backbone interact. energy: -1.227 local terms energy: -820.588723 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -140.397 flat angles C4'-P-C4' energy: -194.265 flat angles P-C4'-P energy: -115.797 tors. eta vs tors. theta energy: -227.014 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2444.797699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.797699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.523861 (E_RNA) where: Base-Base interactions energy: -1658.334 where: short stacking energy: -697.383 Base-Backbone interact. energy: 1.248 local terms energy: -795.438235 where: bonds (distance) C4'-P energy: -152.380 bonds (distance) P-C4' energy: -133.230 flat angles C4'-P-C4' energy: -187.368 flat angles P-C4'-P energy: -115.053 tors. eta vs tors. theta energy: -207.407 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2245.112906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.112906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.053898 (E_RNA) where: Base-Base interactions energy: -1540.071 where: short stacking energy: -621.017 Base-Backbone interact. energy: 0.774 local terms energy: -714.756765 where: bonds (distance) C4'-P energy: -136.851 bonds (distance) P-C4' energy: -140.818 flat angles C4'-P-C4' energy: -150.405 flat angles P-C4'-P energy: -100.842 tors. eta vs tors. theta energy: -185.840 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2103.763243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.763243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.236720 (E_RNA) where: Base-Base interactions energy: -1415.490 where: short stacking energy: -564.971 Base-Backbone interact. energy: -2.803 local terms energy: -704.944492 where: bonds (distance) C4'-P energy: -152.739 bonds (distance) P-C4' energy: -142.928 flat angles C4'-P-C4' energy: -151.135 flat angles P-C4'-P energy: -88.633 tors. eta vs tors. theta energy: -169.509 Dist. restrs. and SS energy: 19.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1972.683785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.683785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.982783 (E_RNA) where: Base-Base interactions energy: -1324.256 where: short stacking energy: -561.484 Base-Backbone interact. energy: -0.104 local terms energy: -674.622861 where: bonds (distance) C4'-P energy: -126.122 bonds (distance) P-C4' energy: -140.710 flat angles C4'-P-C4' energy: -155.208 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -159.423 Dist. restrs. and SS energy: 26.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3277.530512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.530512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.042607 (E_RNA) where: Base-Base interactions energy: -2293.049 where: short stacking energy: -920.157 Base-Backbone interact. energy: 0.500 local terms energy: -987.493452 where: bonds (distance) C4'-P energy: -161.990 bonds (distance) P-C4' energy: -182.071 flat angles C4'-P-C4' energy: -202.388 flat angles P-C4'-P energy: -150.833 tors. eta vs tors. theta energy: -290.211 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -3130.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.951692 (E_RNA) where: Base-Base interactions energy: -2157.308 where: short stacking energy: -899.616 Base-Backbone interact. energy: -1.264 local terms energy: -976.379651 where: bonds (distance) C4'-P energy: -173.834 bonds (distance) P-C4' energy: -190.295 flat angles C4'-P-C4' energy: -197.792 flat angles P-C4'-P energy: -135.762 tors. eta vs tors. theta energy: -278.696 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -3024.099210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.099210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.538551 (E_RNA) where: Base-Base interactions energy: -2085.547 where: short stacking energy: -879.323 Base-Backbone interact. energy: 1.607 local terms energy: -944.597904 where: bonds (distance) C4'-P energy: -168.920 bonds (distance) P-C4' energy: -176.008 flat angles C4'-P-C4' energy: -188.291 flat angles P-C4'-P energy: -137.489 tors. eta vs tors. theta energy: -273.889 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2874.817803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.817803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.417134 (E_RNA) where: Base-Base interactions energy: -1978.918 where: short stacking energy: -803.549 Base-Backbone interact. energy: -0.667 local terms energy: -899.832924 where: bonds (distance) C4'-P energy: -145.764 bonds (distance) P-C4' energy: -165.541 flat angles C4'-P-C4' energy: -192.559 flat angles P-C4'-P energy: -143.060 tors. eta vs tors. theta energy: -252.908 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2777.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.965102 (E_RNA) where: Base-Base interactions energy: -1871.254 where: short stacking energy: -760.459 Base-Backbone interact. energy: -0.633 local terms energy: -910.078178 where: bonds (distance) C4'-P energy: -186.162 bonds (distance) P-C4' energy: -169.128 flat angles C4'-P-C4' energy: -191.302 flat angles P-C4'-P energy: -117.218 tors. eta vs tors. theta energy: -246.269 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2655.254106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.254106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.738233 (E_RNA) where: Base-Base interactions energy: -1822.884 where: short stacking energy: -736.273 Base-Backbone interact. energy: -4.015 local terms energy: -832.839362 where: bonds (distance) C4'-P energy: -145.555 bonds (distance) P-C4' energy: -144.625 flat angles C4'-P-C4' energy: -187.471 flat angles P-C4'-P energy: -119.929 tors. eta vs tors. theta energy: -235.259 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2413.090243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.090243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.889424 (E_RNA) where: Base-Base interactions energy: -1629.026 where: short stacking energy: -693.291 Base-Backbone interact. energy: -3.066 local terms energy: -790.797429 where: bonds (distance) C4'-P energy: -136.139 bonds (distance) P-C4' energy: -166.393 flat angles C4'-P-C4' energy: -163.815 flat angles P-C4'-P energy: -113.571 tors. eta vs tors. theta energy: -210.880 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2263.341431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.341431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.674695 (E_RNA) where: Base-Base interactions energy: -1553.331 where: short stacking energy: -618.852 Base-Backbone interact. energy: 3.552 local terms energy: -721.895059 where: bonds (distance) C4'-P energy: -139.613 bonds (distance) P-C4' energy: -135.679 flat angles C4'-P-C4' energy: -168.363 flat angles P-C4'-P energy: -101.094 tors. eta vs tors. theta energy: -177.146 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2128.899290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.899290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.667381 (E_RNA) where: Base-Base interactions energy: -1445.247 where: short stacking energy: -591.967 Base-Backbone interact. energy: -6.268 local terms energy: -698.152225 where: bonds (distance) C4'-P energy: -125.529 bonds (distance) P-C4' energy: -144.000 flat angles C4'-P-C4' energy: -161.205 flat angles P-C4'-P energy: -109.142 tors. eta vs tors. theta energy: -158.276 Dist. restrs. and SS energy: 20.768 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -2020.277588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.277588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.279491 (E_RNA) where: Base-Base interactions energy: -1324.978 where: short stacking energy: -529.451 Base-Backbone interact. energy: 0.687 local terms energy: -719.988400 where: bonds (distance) C4'-P energy: -124.994 bonds (distance) P-C4' energy: -158.521 flat angles C4'-P-C4' energy: -163.579 flat angles P-C4'-P energy: -111.017 tors. eta vs tors. theta energy: -161.878 Dist. restrs. and SS energy: 24.002 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -3226.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3230.683184 (E_RNA) where: Base-Base interactions energy: -2242.202 where: short stacking energy: -908.611 Base-Backbone interact. energy: -2.043 local terms energy: -986.438838 where: bonds (distance) C4'-P energy: -177.515 bonds (distance) P-C4' energy: -175.734 flat angles C4'-P-C4' energy: -209.717 flat angles P-C4'-P energy: -139.585 tors. eta vs tors. theta energy: -283.888 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -3192.793640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.793640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.791999 (E_RNA) where: Base-Base interactions energy: -2188.240 where: short stacking energy: -937.689 Base-Backbone interact. energy: -4.131 local terms energy: -1003.421517 where: bonds (distance) C4'-P energy: -198.098 bonds (distance) P-C4' energy: -159.829 flat angles C4'-P-C4' energy: -215.428 flat angles P-C4'-P energy: -134.846 tors. eta vs tors. theta energy: -295.219 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -3060.491105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.491105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.570620 (E_RNA) where: Base-Base interactions energy: -2071.778 where: short stacking energy: -873.218 Base-Backbone interact. energy: -2.447 local terms energy: -989.345811 where: bonds (distance) C4'-P energy: -173.554 bonds (distance) P-C4' energy: -196.867 flat angles C4'-P-C4' energy: -201.029 flat angles P-C4'-P energy: -144.876 tors. eta vs tors. theta energy: -273.020 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2915.537549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.537549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.969713 (E_RNA) where: Base-Base interactions energy: -1998.182 where: short stacking energy: -813.125 Base-Backbone interact. energy: -3.511 local terms energy: -916.276911 where: bonds (distance) C4'-P energy: -156.117 bonds (distance) P-C4' energy: -170.143 flat angles C4'-P-C4' energy: -198.738 flat angles P-C4'-P energy: -133.421 tors. eta vs tors. theta energy: -257.858 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2779.329436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.329436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.981830 (E_RNA) where: Base-Base interactions energy: -1889.370 where: short stacking energy: -783.796 Base-Backbone interact. energy: 2.243 local terms energy: -895.854685 where: bonds (distance) C4'-P energy: -165.724 bonds (distance) P-C4' energy: -165.123 flat angles C4'-P-C4' energy: -180.939 flat angles P-C4'-P energy: -136.404 tors. eta vs tors. theta energy: -247.665 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2650.527254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.527254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.470134 (E_RNA) where: Base-Base interactions energy: -1845.465 where: short stacking energy: -751.713 Base-Backbone interact. energy: 2.274 local terms energy: -811.278958 where: bonds (distance) C4'-P energy: -143.003 bonds (distance) P-C4' energy: -147.893 flat angles C4'-P-C4' energy: -177.921 flat angles P-C4'-P energy: -122.021 tors. eta vs tors. theta energy: -220.441 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2472.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.605647 (E_RNA) where: Base-Base interactions energy: -1685.115 where: short stacking energy: -703.882 Base-Backbone interact. energy: -2.415 local terms energy: -791.075620 where: bonds (distance) C4'-P energy: -141.145 bonds (distance) P-C4' energy: -171.263 flat angles C4'-P-C4' energy: -167.819 flat angles P-C4'-P energy: -103.493 tors. eta vs tors. theta energy: -207.355 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2321.696490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.696490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.624066 (E_RNA) where: Base-Base interactions energy: -1601.149 where: short stacking energy: -659.652 Base-Backbone interact. energy: -1.159 local terms energy: -730.316018 where: bonds (distance) C4'-P energy: -122.637 bonds (distance) P-C4' energy: -148.197 flat angles C4'-P-C4' energy: -159.866 flat angles P-C4'-P energy: -100.521 tors. eta vs tors. theta energy: -199.095 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2180.187669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.187669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.830242 (E_RNA) where: Base-Base interactions energy: -1485.934 where: short stacking energy: -626.107 Base-Backbone interact. energy: 0.305 local terms energy: -719.202101 where: bonds (distance) C4'-P energy: -123.000 bonds (distance) P-C4' energy: -155.545 flat angles C4'-P-C4' energy: -165.003 flat angles P-C4'-P energy: -96.082 tors. eta vs tors. theta energy: -179.573 Dist. restrs. and SS energy: 24.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1923.959735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.959735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.544945 (E_RNA) where: Base-Base interactions energy: -1292.544 where: short stacking energy: -503.347 Base-Backbone interact. energy: -3.320 local terms energy: -656.680614 where: bonds (distance) C4'-P energy: -121.456 bonds (distance) P-C4' energy: -146.559 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -102.590 tors. eta vs tors. theta energy: -143.503 Dist. restrs. and SS energy: 28.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -3230.009645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.009645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3233.329265 (E_RNA) where: Base-Base interactions energy: -2259.664 where: short stacking energy: -938.678 Base-Backbone interact. energy: -1.047 local terms energy: -972.618054 where: bonds (distance) C4'-P energy: -184.407 bonds (distance) P-C4' energy: -176.778 flat angles C4'-P-C4' energy: -193.353 flat angles P-C4'-P energy: -127.178 tors. eta vs tors. theta energy: -290.901 Dist. restrs. and SS energy: 3.320 (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: 297 Temperature: 0.950000 Total energy: -3134.670313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.670313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.028099 (E_RNA) where: Base-Base interactions energy: -2127.903 where: short stacking energy: -879.342 Base-Backbone interact. energy: -3.731 local terms energy: -1006.394073 where: bonds (distance) C4'-P energy: -190.875 bonds (distance) P-C4' energy: -181.698 flat angles C4'-P-C4' energy: -199.747 flat angles P-C4'-P energy: -139.190 tors. eta vs tors. theta energy: -294.884 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -3034.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.487284 (E_RNA) where: Base-Base interactions energy: -2099.353 where: short stacking energy: -873.668 Base-Backbone interact. energy: -2.258 local terms energy: -937.876503 where: bonds (distance) C4'-P energy: -150.068 bonds (distance) P-C4' energy: -179.030 flat angles C4'-P-C4' energy: -206.507 flat angles P-C4'-P energy: -124.295 tors. eta vs tors. theta energy: -277.977 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2944.833302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.833302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.499564 (E_RNA) where: Base-Base interactions energy: -2027.463 where: short stacking energy: -832.238 Base-Backbone interact. energy: -5.654 local terms energy: -914.382334 where: bonds (distance) C4'-P energy: -151.818 bonds (distance) P-C4' energy: -171.247 flat angles C4'-P-C4' energy: -199.398 flat angles P-C4'-P energy: -132.677 tors. eta vs tors. theta energy: -259.242 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2761.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.268236 (E_RNA) where: Base-Base interactions energy: -1889.799 where: short stacking energy: -782.946 Base-Backbone interact. energy: -1.569 local terms energy: -872.900810 where: bonds (distance) C4'-P energy: -139.830 bonds (distance) P-C4' energy: -177.682 flat angles C4'-P-C4' energy: -176.575 flat angles P-C4'-P energy: -127.412 tors. eta vs tors. theta energy: -251.402 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2667.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.301482 (E_RNA) where: Base-Base interactions energy: -1817.398 where: short stacking energy: -764.298 Base-Backbone interact. energy: -0.063 local terms energy: -854.840079 where: bonds (distance) C4'-P energy: -163.695 bonds (distance) P-C4' energy: -161.778 flat angles C4'-P-C4' energy: -183.467 flat angles P-C4'-P energy: -103.903 tors. eta vs tors. theta energy: -241.998 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2450.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.361789 (E_RNA) where: Base-Base interactions energy: -1666.010 where: short stacking energy: -695.321 Base-Backbone interact. energy: -3.385 local terms energy: -788.965885 where: bonds (distance) C4'-P energy: -158.725 bonds (distance) P-C4' energy: -138.653 flat angles C4'-P-C4' energy: -172.177 flat angles P-C4'-P energy: -101.902 tors. eta vs tors. theta energy: -217.508 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2292.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.027841 (E_RNA) where: Base-Base interactions energy: -1571.108 where: short stacking energy: -629.581 Base-Backbone interact. energy: -0.353 local terms energy: -734.566786 where: bonds (distance) C4'-P energy: -121.958 bonds (distance) P-C4' energy: -149.601 flat angles C4'-P-C4' energy: -171.605 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -200.756 Dist. restrs. and SS energy: 13.265 (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: 297 Temperature: 1.300000 Total energy: -2184.216423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.216423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.466660 (E_RNA) where: Base-Base interactions energy: -1469.732 where: short stacking energy: -608.204 Base-Backbone interact. energy: -0.201 local terms energy: -731.533023 where: bonds (distance) C4'-P energy: -135.156 bonds (distance) P-C4' energy: -144.328 flat angles C4'-P-C4' energy: -167.478 flat angles P-C4'-P energy: -109.072 tors. eta vs tors. theta energy: -175.499 Dist. restrs. and SS energy: 17.250 (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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1999.867049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.867049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.827911 (E_RNA) where: Base-Base interactions energy: -1350.021 where: short stacking energy: -536.400 Base-Backbone interact. energy: 2.041 local terms energy: -675.847708 where: bonds (distance) C4'-P energy: -133.390 bonds (distance) P-C4' energy: -144.283 flat angles C4'-P-C4' energy: -154.927 flat angles P-C4'-P energy: -81.315 tors. eta vs tors. theta energy: -161.932 Dist. restrs. and SS energy: 23.961 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3267.196168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.196168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.265332 (E_RNA) where: Base-Base interactions energy: -2253.975 where: short stacking energy: -926.919 Base-Backbone interact. energy: -3.029 local terms energy: -1014.260429 where: bonds (distance) C4'-P energy: -196.065 bonds (distance) P-C4' energy: -185.965 flat angles C4'-P-C4' energy: -207.612 flat angles P-C4'-P energy: -139.529 tors. eta vs tors. theta energy: -285.090 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -3162.515123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.515123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.501697 (E_RNA) where: Base-Base interactions energy: -2167.190 where: short stacking energy: -909.589 Base-Backbone interact. energy: -0.135 local terms energy: -998.176905 where: bonds (distance) C4'-P energy: -188.121 bonds (distance) P-C4' energy: -172.419 flat angles C4'-P-C4' energy: -206.227 flat angles P-C4'-P energy: -138.141 tors. eta vs tors. theta energy: -293.269 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -3037.362865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.362865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.799394 (E_RNA) where: Base-Base interactions energy: -2076.120 where: short stacking energy: -859.986 Base-Backbone interact. energy: -1.826 local terms energy: -963.853341 where: bonds (distance) C4'-P energy: -165.480 bonds (distance) P-C4' energy: -184.323 flat angles C4'-P-C4' energy: -205.089 flat angles P-C4'-P energy: -126.662 tors. eta vs tors. theta energy: -282.299 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2884.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.707992 (E_RNA) where: Base-Base interactions energy: -1985.175 where: short stacking energy: -815.953 Base-Backbone interact. energy: -3.968 local terms energy: -898.564387 where: bonds (distance) C4'-P energy: -152.728 bonds (distance) P-C4' energy: -154.585 flat angles C4'-P-C4' energy: -193.343 flat angles P-C4'-P energy: -139.102 tors. eta vs tors. theta energy: -258.806 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2683.497861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.497861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.423103 (E_RNA) where: Base-Base interactions energy: -1856.725 where: short stacking energy: -758.210 Base-Backbone interact. energy: -3.545 local terms energy: -832.152667 where: bonds (distance) C4'-P energy: -163.632 bonds (distance) P-C4' energy: -149.585 flat angles C4'-P-C4' energy: -163.220 flat angles P-C4'-P energy: -111.893 tors. eta vs tors. theta energy: -243.822 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2663.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.780869 (E_RNA) where: Base-Base interactions energy: -1840.114 where: short stacking energy: -769.191 Base-Backbone interact. energy: -3.109 local terms energy: -824.558340 where: bonds (distance) C4'-P energy: -147.606 bonds (distance) P-C4' energy: -134.915 flat angles C4'-P-C4' energy: -176.965 flat angles P-C4'-P energy: -128.810 tors. eta vs tors. theta energy: -236.263 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2435.937082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.937082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.206717 (E_RNA) where: Base-Base interactions energy: -1639.132 where: short stacking energy: -691.600 Base-Backbone interact. energy: -0.007 local terms energy: -801.068432 where: bonds (distance) C4'-P energy: -151.072 bonds (distance) P-C4' energy: -147.845 flat angles C4'-P-C4' energy: -192.330 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -219.737 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2254.303966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.303966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.788478 (E_RNA) where: Base-Base interactions energy: -1519.206 where: short stacking energy: -597.683 Base-Backbone interact. energy: 1.174 local terms energy: -750.756328 where: bonds (distance) C4'-P energy: -145.299 bonds (distance) P-C4' energy: -162.666 flat angles C4'-P-C4' energy: -180.980 flat angles P-C4'-P energy: -85.476 tors. eta vs tors. theta energy: -176.334 Dist. restrs. and SS energy: 14.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2090.315957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.315957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.862968 (E_RNA) where: Base-Base interactions energy: -1379.565 where: short stacking energy: -574.985 Base-Backbone interact. energy: -2.326 local terms energy: -725.971755 where: bonds (distance) C4'-P energy: -153.254 bonds (distance) P-C4' energy: -153.560 flat angles C4'-P-C4' energy: -170.289 flat angles P-C4'-P energy: -90.300 tors. eta vs tors. theta energy: -158.569 Dist. restrs. and SS energy: 17.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1949.463166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.844748 (E_RNA) where: Base-Base interactions energy: -1333.502 where: short stacking energy: -543.742 Base-Backbone interact. energy: -0.966 local terms energy: -642.376186 where: bonds (distance) C4'-P energy: -122.342 bonds (distance) P-C4' energy: -142.642 flat angles C4'-P-C4' energy: -140.274 flat angles P-C4'-P energy: -95.363 tors. eta vs tors. theta energy: -141.755 Dist. restrs. and SS energy: 27.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -3275.199586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.199586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.608713 (E_RNA) where: Base-Base interactions energy: -2243.855 where: short stacking energy: -947.676 Base-Backbone interact. energy: 4.998 local terms energy: -1039.751570 where: bonds (distance) C4'-P energy: -183.949 bonds (distance) P-C4' energy: -205.403 flat angles C4'-P-C4' energy: -205.205 flat angles P-C4'-P energy: -144.678 tors. eta vs tors. theta energy: -300.516 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -3113.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.093369 (E_RNA) where: Base-Base interactions energy: -2153.056 where: short stacking energy: -890.468 Base-Backbone interact. energy: -1.782 local terms energy: -960.255706 where: bonds (distance) C4'-P energy: -182.043 bonds (distance) P-C4' energy: -159.045 flat angles C4'-P-C4' energy: -197.389 flat angles P-C4'-P energy: -138.773 tors. eta vs tors. theta energy: -283.006 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -3050.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.214112 (E_RNA) where: Base-Base interactions energy: -2082.358 where: short stacking energy: -893.476 Base-Backbone interact. energy: 0.557 local terms energy: -971.413120 where: bonds (distance) C4'-P energy: -175.104 bonds (distance) P-C4' energy: -176.283 flat angles C4'-P-C4' energy: -197.005 flat angles P-C4'-P energy: -149.076 tors. eta vs tors. theta energy: -273.945 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2901.197509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.197509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.039301 (E_RNA) where: Base-Base interactions energy: -1973.494 where: short stacking energy: -801.484 Base-Backbone interact. energy: -1.687 local terms energy: -933.858374 where: bonds (distance) C4'-P energy: -176.845 bonds (distance) P-C4' energy: -179.326 flat angles C4'-P-C4' energy: -189.329 flat angles P-C4'-P energy: -138.254 tors. eta vs tors. theta energy: -250.104 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2744.312507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.312507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.230428 (E_RNA) where: Base-Base interactions energy: -1880.516 where: short stacking energy: -759.775 Base-Backbone interact. energy: 2.649 local terms energy: -869.362519 where: bonds (distance) C4'-P energy: -151.132 bonds (distance) P-C4' energy: -171.171 flat angles C4'-P-C4' energy: -187.611 flat angles P-C4'-P energy: -124.146 tors. eta vs tors. theta energy: -235.301 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2674.661741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.661741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.372320 (E_RNA) where: Base-Base interactions energy: -1823.033 where: short stacking energy: -765.582 Base-Backbone interact. energy: 0.072 local terms energy: -855.411725 where: bonds (distance) C4'-P energy: -162.773 bonds (distance) P-C4' energy: -162.902 flat angles C4'-P-C4' energy: -183.335 flat angles P-C4'-P energy: -104.026 tors. eta vs tors. theta energy: -242.375 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2453.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.239493 (E_RNA) where: Base-Base interactions energy: -1648.423 where: short stacking energy: -685.400 Base-Backbone interact. energy: -0.029 local terms energy: -812.787053 where: bonds (distance) C4'-P energy: -140.859 bonds (distance) P-C4' energy: -172.519 flat angles C4'-P-C4' energy: -178.474 flat angles P-C4'-P energy: -121.448 tors. eta vs tors. theta energy: -199.487 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2196.892360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.521254 (E_RNA) where: Base-Base interactions energy: -1482.796 where: short stacking energy: -586.193 Base-Backbone interact. energy: 0.395 local terms energy: -724.120067 where: bonds (distance) C4'-P energy: -160.507 bonds (distance) P-C4' energy: -132.239 flat angles C4'-P-C4' energy: -158.724 flat angles P-C4'-P energy: -97.355 tors. eta vs tors. theta energy: -175.294 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2193.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.781888 (E_RNA) where: Base-Base interactions energy: -1484.455 where: short stacking energy: -603.910 Base-Backbone interact. energy: 7.386 local terms energy: -728.712106 where: bonds (distance) C4'-P energy: -146.704 bonds (distance) P-C4' energy: -142.889 flat angles C4'-P-C4' energy: -160.856 flat angles P-C4'-P energy: -89.500 tors. eta vs tors. theta energy: -188.764 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1944.334325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.334325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.704765 (E_RNA) where: Base-Base interactions energy: -1298.772 where: short stacking energy: -493.852 Base-Backbone interact. energy: 3.807 local terms energy: -669.739228 where: bonds (distance) C4'-P energy: -153.466 bonds (distance) P-C4' energy: -147.122 flat angles C4'-P-C4' energy: -134.928 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -133.880 Dist. restrs. and SS energy: 20.370 (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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -3257.117081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3257.117081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.265914 (E_RNA) where: Base-Base interactions energy: -2259.223 where: short stacking energy: -945.442 Base-Backbone interact. energy: -2.115 local terms energy: -998.928659 where: bonds (distance) C4'-P energy: -187.962 bonds (distance) P-C4' energy: -181.608 flat angles C4'-P-C4' energy: -211.880 flat angles P-C4'-P energy: -141.683 tors. eta vs tors. theta energy: -275.795 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -3127.739654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.739654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.614229 (E_RNA) where: Base-Base interactions energy: -2163.363 where: short stacking energy: -903.204 Base-Backbone interact. energy: 0.120 local terms energy: -966.370979 where: bonds (distance) C4'-P energy: -168.373 bonds (distance) P-C4' energy: -168.794 flat angles C4'-P-C4' energy: -192.365 flat angles P-C4'-P energy: -153.380 tors. eta vs tors. theta energy: -283.460 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -3007.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.253819 (E_RNA) where: Base-Base interactions energy: -2056.744 where: short stacking energy: -871.490 Base-Backbone interact. energy: -3.192 local terms energy: -951.317111 where: bonds (distance) C4'-P energy: -160.613 bonds (distance) P-C4' energy: -189.219 flat angles C4'-P-C4' energy: -196.681 flat angles P-C4'-P energy: -135.817 tors. eta vs tors. theta energy: -268.987 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2856.889093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.296999 (E_RNA) where: Base-Base interactions energy: -1964.301 where: short stacking energy: -775.043 Base-Backbone interact. energy: -4.755 local terms energy: -895.240369 where: bonds (distance) C4'-P energy: -155.241 bonds (distance) P-C4' energy: -177.141 flat angles C4'-P-C4' energy: -196.857 flat angles P-C4'-P energy: -119.695 tors. eta vs tors. theta energy: -246.306 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2775.600371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.600371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.002405 (E_RNA) where: Base-Base interactions energy: -1901.292 where: short stacking energy: -782.429 Base-Backbone interact. energy: 3.355 local terms energy: -881.065960 where: bonds (distance) C4'-P energy: -144.028 bonds (distance) P-C4' energy: -175.141 flat angles C4'-P-C4' energy: -190.538 flat angles P-C4'-P energy: -121.958 tors. eta vs tors. theta energy: -249.400 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2689.873716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.873716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.263297 (E_RNA) where: Base-Base interactions energy: -1809.973 where: short stacking energy: -763.766 Base-Backbone interact. energy: -2.468 local terms energy: -882.822089 where: bonds (distance) C4'-P energy: -158.063 bonds (distance) P-C4' energy: -164.473 flat angles C4'-P-C4' energy: -197.805 flat angles P-C4'-P energy: -115.872 tors. eta vs tors. theta energy: -246.610 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2485.413623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.413623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.625505 (E_RNA) where: Base-Base interactions energy: -1707.926 where: short stacking energy: -724.622 Base-Backbone interact. energy: 0.927 local terms energy: -783.626344 where: bonds (distance) C4'-P energy: -152.930 bonds (distance) P-C4' energy: -143.666 flat angles C4'-P-C4' energy: -179.171 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -215.587 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2227.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.990578 (E_RNA) where: Base-Base interactions energy: -1526.478 where: short stacking energy: -590.244 Base-Backbone interact. energy: 2.186 local terms energy: -710.699184 where: bonds (distance) C4'-P energy: -153.915 bonds (distance) P-C4' energy: -140.075 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -106.977 tors. eta vs tors. theta energy: -158.154 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2128.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.946353 (E_RNA) where: Base-Base interactions energy: -1441.254 where: short stacking energy: -577.417 Base-Backbone interact. energy: 2.955 local terms energy: -701.646998 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -147.723 flat angles C4'-P-C4' energy: -177.974 flat angles P-C4'-P energy: -91.637 tors. eta vs tors. theta energy: -159.471 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -2017.032664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.032664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.422554 (E_RNA) where: Base-Base interactions energy: -1364.401 where: short stacking energy: -536.919 Base-Backbone interact. energy: 1.486 local terms energy: -690.507677 where: bonds (distance) C4'-P energy: -147.554 bonds (distance) P-C4' energy: -145.062 flat angles C4'-P-C4' energy: -154.650 flat angles P-C4'-P energy: -100.800 tors. eta vs tors. theta energy: -142.442 Dist. restrs. and SS energy: 36.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -3236.548755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.548755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.203109 (E_RNA) where: Base-Base interactions energy: -2243.666 where: short stacking energy: -891.812 Base-Backbone interact. energy: -5.275 local terms energy: -991.262030 where: bonds (distance) C4'-P energy: -187.615 bonds (distance) P-C4' energy: -184.635 flat angles C4'-P-C4' energy: -209.305 flat angles P-C4'-P energy: -119.344 tors. eta vs tors. theta energy: -290.362 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -3143.846338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.846338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.003507 (E_RNA) where: Base-Base interactions energy: -2165.145 where: short stacking energy: -897.411 Base-Backbone interact. energy: -0.931 local terms energy: -978.927607 where: bonds (distance) C4'-P energy: -174.774 bonds (distance) P-C4' energy: -161.993 flat angles C4'-P-C4' energy: -205.797 flat angles P-C4'-P energy: -144.630 tors. eta vs tors. theta energy: -291.734 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -3012.188425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.188425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.516385 (E_RNA) where: Base-Base interactions energy: -2064.534 where: short stacking energy: -865.497 Base-Backbone interact. energy: -4.768 local terms energy: -946.214699 where: bonds (distance) C4'-P energy: -160.447 bonds (distance) P-C4' energy: -185.181 flat angles C4'-P-C4' energy: -193.724 flat angles P-C4'-P energy: -133.993 tors. eta vs tors. theta energy: -272.870 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2899.911725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.911725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.543188 (E_RNA) where: Base-Base interactions energy: -1975.831 where: short stacking energy: -796.541 Base-Backbone interact. energy: -3.240 local terms energy: -927.472606 where: bonds (distance) C4'-P energy: -170.452 bonds (distance) P-C4' energy: -166.986 flat angles C4'-P-C4' energy: -206.231 flat angles P-C4'-P energy: -113.604 tors. eta vs tors. theta energy: -270.200 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2751.708796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.708796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.019367 (E_RNA) where: Base-Base interactions energy: -1895.999 where: short stacking energy: -782.142 Base-Backbone interact. energy: -1.997 local terms energy: -857.023168 where: bonds (distance) C4'-P energy: -161.553 bonds (distance) P-C4' energy: -148.844 flat angles C4'-P-C4' energy: -177.683 flat angles P-C4'-P energy: -130.385 tors. eta vs tors. theta energy: -238.558 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2695.234735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.234735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.230967 (E_RNA) where: Base-Base interactions energy: -1865.271 where: short stacking energy: -743.828 Base-Backbone interact. energy: -1.633 local terms energy: -833.326285 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -164.817 flat angles C4'-P-C4' energy: -168.976 flat angles P-C4'-P energy: -125.951 tors. eta vs tors. theta energy: -234.222 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2392.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.506768 (E_RNA) where: Base-Base interactions energy: -1628.488 where: short stacking energy: -679.579 Base-Backbone interact. energy: -2.144 local terms energy: -769.875039 where: bonds (distance) C4'-P energy: -158.042 bonds (distance) P-C4' energy: -133.505 flat angles C4'-P-C4' energy: -161.495 flat angles P-C4'-P energy: -98.859 tors. eta vs tors. theta energy: -217.975 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2206.462019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.462019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.846684 (E_RNA) where: Base-Base interactions energy: -1485.119 where: short stacking energy: -603.360 Base-Backbone interact. energy: -3.371 local terms energy: -745.356987 where: bonds (distance) C4'-P energy: -162.947 bonds (distance) P-C4' energy: -139.690 flat angles C4'-P-C4' energy: -170.688 flat angles P-C4'-P energy: -102.365 tors. eta vs tors. theta energy: -169.667 Dist. restrs. and SS energy: 27.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2238.132758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.076006 (E_RNA) where: Base-Base interactions energy: -1555.527 where: short stacking energy: -604.905 Base-Backbone interact. energy: -4.665 local terms energy: -683.884142 where: bonds (distance) C4'-P energy: -112.045 bonds (distance) P-C4' energy: -140.694 flat angles C4'-P-C4' energy: -160.297 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -167.065 Dist. restrs. and SS energy: 5.943 (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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1925.430310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.430310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.260127 (E_RNA) where: Base-Base interactions energy: -1319.797 where: short stacking energy: -540.057 Base-Backbone interact. energy: 3.025 local terms energy: -631.488616 where: bonds (distance) C4'-P energy: -151.515 bonds (distance) P-C4' energy: -115.627 flat angles C4'-P-C4' energy: -153.784 flat angles P-C4'-P energy: -74.401 tors. eta vs tors. theta energy: -136.162 Dist. restrs. and SS energy: 22.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -3258.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.941456 (E_RNA) where: Base-Base interactions energy: -2269.584 where: short stacking energy: -937.405 Base-Backbone interact. energy: -1.004 local terms energy: -992.353559 where: bonds (distance) C4'-P energy: -196.565 bonds (distance) P-C4' energy: -177.241 flat angles C4'-P-C4' energy: -200.372 flat angles P-C4'-P energy: -125.919 tors. eta vs tors. theta energy: -292.256 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -3147.075387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.075387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.637319 (E_RNA) where: Base-Base interactions energy: -2154.055 where: short stacking energy: -881.038 Base-Backbone interact. energy: 0.181 local terms energy: -995.763781 where: bonds (distance) C4'-P energy: -172.874 bonds (distance) P-C4' energy: -183.158 flat angles C4'-P-C4' energy: -216.655 flat angles P-C4'-P energy: -130.178 tors. eta vs tors. theta energy: -292.899 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -3042.670879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.670879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.726588 (E_RNA) where: Base-Base interactions energy: -2109.746 where: short stacking energy: -890.012 Base-Backbone interact. energy: -1.405 local terms energy: -935.576045 where: bonds (distance) C4'-P energy: -178.403 bonds (distance) P-C4' energy: -160.388 flat angles C4'-P-C4' energy: -197.597 flat angles P-C4'-P energy: -135.972 tors. eta vs tors. theta energy: -263.217 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2900.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.816355 (E_RNA) where: Base-Base interactions energy: -2013.779 where: short stacking energy: -791.331 Base-Backbone interact. energy: -5.215 local terms energy: -886.821890 where: bonds (distance) C4'-P energy: -166.460 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -188.256 flat angles P-C4'-P energy: -123.282 tors. eta vs tors. theta energy: -254.595 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2740.635781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.635781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.682379 (E_RNA) where: Base-Base interactions energy: -1870.895 where: short stacking energy: -781.996 Base-Backbone interact. energy: -6.280 local terms energy: -868.507342 where: bonds (distance) C4'-P energy: -178.580 bonds (distance) P-C4' energy: -155.383 flat angles C4'-P-C4' energy: -181.441 flat angles P-C4'-P energy: -113.081 tors. eta vs tors. theta energy: -240.022 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2635.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.954768 (E_RNA) where: Base-Base interactions energy: -1822.466 where: short stacking energy: -744.823 Base-Backbone interact. energy: -2.284 local terms energy: -819.204554 where: bonds (distance) C4'-P energy: -160.127 bonds (distance) P-C4' energy: -169.510 flat angles C4'-P-C4' energy: -186.318 flat angles P-C4'-P energy: -91.961 tors. eta vs tors. theta energy: -211.287 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2381.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.490949 (E_RNA) where: Base-Base interactions energy: -1576.065 where: short stacking energy: -628.742 Base-Backbone interact. energy: -0.232 local terms energy: -812.193996 where: bonds (distance) C4'-P energy: -167.882 bonds (distance) P-C4' energy: -170.171 flat angles C4'-P-C4' energy: -167.944 flat angles P-C4'-P energy: -121.677 tors. eta vs tors. theta energy: -184.520 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2178.845471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.845471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.582021 (E_RNA) where: Base-Base interactions energy: -1458.199 where: short stacking energy: -616.041 Base-Backbone interact. energy: -0.176 local terms energy: -744.207094 where: bonds (distance) C4'-P energy: -155.595 bonds (distance) P-C4' energy: -161.198 flat angles C4'-P-C4' energy: -150.077 flat angles P-C4'-P energy: -112.283 tors. eta vs tors. theta energy: -165.054 Dist. restrs. and SS energy: 23.737 (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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2159.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.585575 (E_RNA) where: Base-Base interactions energy: -1515.630 where: short stacking energy: -595.161 Base-Backbone interact. energy: -1.713 local terms energy: -655.242257 where: bonds (distance) C4'-P energy: -130.553 bonds (distance) P-C4' energy: -149.380 flat angles C4'-P-C4' energy: -144.899 flat angles P-C4'-P energy: -80.904 tors. eta vs tors. theta energy: -149.506 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1972.130711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.130711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.382959 (E_RNA) where: Base-Base interactions energy: -1353.791 where: short stacking energy: -557.753 Base-Backbone interact. energy: -1.887 local terms energy: -654.705555 where: bonds (distance) C4'-P energy: -130.172 bonds (distance) P-C4' energy: -138.662 flat angles C4'-P-C4' energy: -141.838 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -156.044 Dist. restrs. and SS energy: 38.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -3260.418846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.418846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.676507 (E_RNA) where: Base-Base interactions energy: -2236.528 where: short stacking energy: -927.476 Base-Backbone interact. energy: -2.361 local terms energy: -1025.787072 where: bonds (distance) C4'-P energy: -173.440 bonds (distance) P-C4' energy: -179.085 flat angles C4'-P-C4' energy: -216.845 flat angles P-C4'-P energy: -156.911 tors. eta vs tors. theta energy: -299.506 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -3166.343484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.343484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.810395 (E_RNA) where: Base-Base interactions energy: -2193.132 where: short stacking energy: -925.375 Base-Backbone interact. energy: -3.880 local terms energy: -972.798293 where: bonds (distance) C4'-P energy: -167.292 bonds (distance) P-C4' energy: -175.960 flat angles C4'-P-C4' energy: -199.297 flat angles P-C4'-P energy: -135.999 tors. eta vs tors. theta energy: -294.250 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -3049.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.013041 (E_RNA) where: Base-Base interactions energy: -2100.963 where: short stacking energy: -883.984 Base-Backbone interact. energy: -6.515 local terms energy: -948.535244 where: bonds (distance) C4'-P energy: -163.890 bonds (distance) P-C4' energy: -171.384 flat angles C4'-P-C4' energy: -212.856 flat angles P-C4'-P energy: -117.714 tors. eta vs tors. theta energy: -282.691 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2930.813654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.813654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.981295 (E_RNA) where: Base-Base interactions energy: -2000.040 where: short stacking energy: -800.582 Base-Backbone interact. energy: -3.639 local terms energy: -930.302798 where: bonds (distance) C4'-P energy: -172.020 bonds (distance) P-C4' energy: -163.741 flat angles C4'-P-C4' energy: -194.380 flat angles P-C4'-P energy: -142.231 tors. eta vs tors. theta energy: -257.930 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2769.100865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.100865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.227226 (E_RNA) where: Base-Base interactions energy: -1880.026 where: short stacking energy: -787.357 Base-Backbone interact. energy: -4.090 local terms energy: -889.110517 where: bonds (distance) C4'-P energy: -157.088 bonds (distance) P-C4' energy: -159.511 flat angles C4'-P-C4' energy: -201.900 flat angles P-C4'-P energy: -129.616 tors. eta vs tors. theta energy: -240.995 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2653.152222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.152222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.062875 (E_RNA) where: Base-Base interactions energy: -1800.528 where: short stacking energy: -760.004 Base-Backbone interact. energy: -2.387 local terms energy: -856.147702 where: bonds (distance) C4'-P energy: -151.984 bonds (distance) P-C4' energy: -164.136 flat angles C4'-P-C4' energy: -187.430 flat angles P-C4'-P energy: -112.490 tors. eta vs tors. theta energy: -240.108 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2397.107219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.107219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.629589 (E_RNA) where: Base-Base interactions energy: -1641.378 where: short stacking energy: -685.714 Base-Backbone interact. energy: 1.806 local terms energy: -768.057514 where: bonds (distance) C4'-P energy: -161.703 bonds (distance) P-C4' energy: -127.041 flat angles C4'-P-C4' energy: -163.600 flat angles P-C4'-P energy: -114.789 tors. eta vs tors. theta energy: -200.925 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2306.662111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.662111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.338501 (E_RNA) where: Base-Base interactions energy: -1589.780 where: short stacking energy: -626.198 Base-Backbone interact. energy: 3.413 local terms energy: -732.970966 where: bonds (distance) C4'-P energy: -132.958 bonds (distance) P-C4' energy: -153.972 flat angles C4'-P-C4' energy: -152.897 flat angles P-C4'-P energy: -104.255 tors. eta vs tors. theta energy: -188.890 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2145.705192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.705192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.430419 (E_RNA) where: Base-Base interactions energy: -1440.628 where: short stacking energy: -568.688 Base-Backbone interact. energy: -3.745 local terms energy: -720.057582 where: bonds (distance) C4'-P energy: -138.171 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -153.099 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -179.752 Dist. restrs. and SS energy: 18.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1955.193259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.193259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.720606 (E_RNA) where: Base-Base interactions energy: -1311.506 where: short stacking energy: -528.202 Base-Backbone interact. energy: 2.080 local terms energy: -673.295180 where: bonds (distance) C4'-P energy: -144.302 bonds (distance) P-C4' energy: -142.519 flat angles C4'-P-C4' energy: -155.746 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -148.237 Dist. restrs. and SS energy: 27.527 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -3244.030829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.171509 (E_RNA) where: Base-Base interactions energy: -2224.804 where: short stacking energy: -926.977 Base-Backbone interact. energy: -0.438 local terms energy: -1022.929557 where: bonds (distance) C4'-P energy: -178.523 bonds (distance) P-C4' energy: -190.929 flat angles C4'-P-C4' energy: -210.546 flat angles P-C4'-P energy: -150.090 tors. eta vs tors. theta energy: -292.841 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -3152.707090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.707090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.157292 (E_RNA) where: Base-Base interactions energy: -2144.611 where: short stacking energy: -889.473 Base-Backbone interact. energy: -2.422 local terms energy: -1008.124456 where: bonds (distance) C4'-P energy: -169.934 bonds (distance) P-C4' energy: -184.810 flat angles C4'-P-C4' energy: -214.757 flat angles P-C4'-P energy: -141.294 tors. eta vs tors. theta energy: -297.330 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -3041.099532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.099532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.854155 (E_RNA) where: Base-Base interactions energy: -2076.789 where: short stacking energy: -844.081 Base-Backbone interact. energy: 1.090 local terms energy: -969.154931 where: bonds (distance) C4'-P energy: -176.425 bonds (distance) P-C4' energy: -180.266 flat angles C4'-P-C4' energy: -199.497 flat angles P-C4'-P energy: -129.780 tors. eta vs tors. theta energy: -283.187 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2946.366727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.612276 (E_RNA) where: Base-Base interactions energy: -2009.629 where: short stacking energy: -805.127 Base-Backbone interact. energy: -2.980 local terms energy: -937.003030 where: bonds (distance) C4'-P energy: -161.607 bonds (distance) P-C4' energy: -179.042 flat angles C4'-P-C4' energy: -193.556 flat angles P-C4'-P energy: -128.785 tors. eta vs tors. theta energy: -274.014 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2792.368709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.368709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.061980 (E_RNA) where: Base-Base interactions energy: -1876.808 where: short stacking energy: -776.835 Base-Backbone interact. energy: -5.034 local terms energy: -913.220048 where: bonds (distance) C4'-P energy: -156.651 bonds (distance) P-C4' energy: -176.447 flat angles C4'-P-C4' energy: -186.605 flat angles P-C4'-P energy: -139.134 tors. eta vs tors. theta energy: -254.384 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2710.119483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.119483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.059593 (E_RNA) where: Base-Base interactions energy: -1876.741 where: short stacking energy: -757.790 Base-Backbone interact. energy: -1.466 local terms energy: -841.852965 where: bonds (distance) C4'-P energy: -138.231 bonds (distance) P-C4' energy: -165.822 flat angles C4'-P-C4' energy: -174.387 flat angles P-C4'-P energy: -122.384 tors. eta vs tors. theta energy: -241.029 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2337.951683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.951683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.609447 (E_RNA) where: Base-Base interactions energy: -1569.204 where: short stacking energy: -645.849 Base-Backbone interact. energy: -1.686 local terms energy: -785.719484 where: bonds (distance) C4'-P energy: -173.641 bonds (distance) P-C4' energy: -151.165 flat angles C4'-P-C4' energy: -162.379 flat angles P-C4'-P energy: -105.841 tors. eta vs tors. theta energy: -192.694 Dist. restrs. and SS energy: 18.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2359.028902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.028902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.945922 (E_RNA) where: Base-Base interactions energy: -1607.256 where: short stacking energy: -680.302 Base-Backbone interact. energy: -3.531 local terms energy: -755.159301 where: bonds (distance) C4'-P energy: -150.806 bonds (distance) P-C4' energy: -145.860 flat angles C4'-P-C4' energy: -167.594 flat angles P-C4'-P energy: -84.812 tors. eta vs tors. theta energy: -206.088 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2139.316638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.316638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.242453 (E_RNA) where: Base-Base interactions energy: -1459.597 where: short stacking energy: -582.079 Base-Backbone interact. energy: -3.359 local terms energy: -698.286474 where: bonds (distance) C4'-P energy: -165.863 bonds (distance) P-C4' energy: -141.565 flat angles C4'-P-C4' energy: -155.927 flat angles P-C4'-P energy: -81.676 tors. eta vs tors. theta energy: -153.255 Dist. restrs. and SS energy: 21.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1938.275380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.275380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.177019 (E_RNA) where: Base-Base interactions energy: -1299.459 where: short stacking energy: -523.226 Base-Backbone interact. energy: 5.627 local terms energy: -668.344288 where: bonds (distance) C4'-P energy: -144.316 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -159.929 flat angles P-C4'-P energy: -87.770 tors. eta vs tors. theta energy: -144.312 Dist. restrs. and SS energy: 23.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -3224.326199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.749013 (E_RNA) where: Base-Base interactions energy: -2247.675 where: short stacking energy: -917.168 Base-Backbone interact. energy: -3.880 local terms energy: -978.194020 where: bonds (distance) C4'-P energy: -164.954 bonds (distance) P-C4' energy: -188.551 flat angles C4'-P-C4' energy: -197.088 flat angles P-C4'-P energy: -142.216 tors. eta vs tors. theta energy: -285.384 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -3134.153349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.153349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.733027 (E_RNA) where: Base-Base interactions energy: -2166.955 where: short stacking energy: -883.372 Base-Backbone interact. energy: -3.998 local terms energy: -965.780235 where: bonds (distance) C4'-P energy: -173.767 bonds (distance) P-C4' energy: -176.452 flat angles C4'-P-C4' energy: -194.553 flat angles P-C4'-P energy: -151.831 tors. eta vs tors. theta energy: -269.178 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -3046.007929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.007929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.037699 (E_RNA) where: Base-Base interactions energy: -2105.703 where: short stacking energy: -871.857 Base-Backbone interact. energy: -3.072 local terms energy: -939.262598 where: bonds (distance) C4'-P energy: -156.807 bonds (distance) P-C4' energy: -192.262 flat angles C4'-P-C4' energy: -199.728 flat angles P-C4'-P energy: -115.990 tors. eta vs tors. theta energy: -274.475 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2963.642549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.642549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.492542 (E_RNA) where: Base-Base interactions energy: -2054.092 where: short stacking energy: -803.743 Base-Backbone interact. energy: -3.375 local terms energy: -911.026342 where: bonds (distance) C4'-P energy: -172.356 bonds (distance) P-C4' energy: -178.022 flat angles C4'-P-C4' energy: -190.566 flat angles P-C4'-P energy: -115.445 tors. eta vs tors. theta energy: -254.637 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2737.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.415623 (E_RNA) where: Base-Base interactions energy: -1891.234 where: short stacking energy: -807.984 Base-Backbone interact. energy: -0.919 local terms energy: -848.262073 where: bonds (distance) C4'-P energy: -140.940 bonds (distance) P-C4' energy: -146.308 flat angles C4'-P-C4' energy: -194.896 flat angles P-C4'-P energy: -126.197 tors. eta vs tors. theta energy: -239.921 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2711.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.878693 (E_RNA) where: Base-Base interactions energy: -1853.527 where: short stacking energy: -772.326 Base-Backbone interact. energy: -1.909 local terms energy: -863.443084 where: bonds (distance) C4'-P energy: -137.891 bonds (distance) P-C4' energy: -155.046 flat angles C4'-P-C4' energy: -193.255 flat angles P-C4'-P energy: -115.735 tors. eta vs tors. theta energy: -261.516 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2358.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.742116 (E_RNA) where: Base-Base interactions energy: -1599.733 where: short stacking energy: -638.889 Base-Backbone interact. energy: -4.027 local terms energy: -761.981885 where: bonds (distance) C4'-P energy: -154.278 bonds (distance) P-C4' energy: -160.691 flat angles C4'-P-C4' energy: -173.078 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -179.904 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2325.847489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.847489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.284652 (E_RNA) where: Base-Base interactions energy: -1546.313 where: short stacking energy: -655.617 Base-Backbone interact. energy: -0.649 local terms energy: -786.323562 where: bonds (distance) C4'-P energy: -159.518 bonds (distance) P-C4' energy: -163.096 flat angles C4'-P-C4' energy: -163.991 flat angles P-C4'-P energy: -87.119 tors. eta vs tors. theta energy: -212.601 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2197.384163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.384163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.640912 (E_RNA) where: Base-Base interactions energy: -1489.026 where: short stacking energy: -610.026 Base-Backbone interact. energy: -6.768 local terms energy: -716.846353 where: bonds (distance) C4'-P energy: -140.093 bonds (distance) P-C4' energy: -137.753 flat angles C4'-P-C4' energy: -157.439 flat angles P-C4'-P energy: -95.729 tors. eta vs tors. theta energy: -185.833 Dist. restrs. and SS energy: 15.257 (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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1913.299154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.299154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.558511 (E_RNA) where: Base-Base interactions energy: -1292.244 where: short stacking energy: -502.277 Base-Backbone interact. energy: 6.873 local terms energy: -649.187252 where: bonds (distance) C4'-P energy: -156.223 bonds (distance) P-C4' energy: -132.527 flat angles C4'-P-C4' energy: -136.672 flat angles P-C4'-P energy: -92.763 tors. eta vs tors. theta energy: -131.002 Dist. restrs. and SS energy: 21.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -3239.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.937504 (E_RNA) where: Base-Base interactions energy: -2235.804 where: short stacking energy: -904.330 Base-Backbone interact. energy: -0.171 local terms energy: -1008.962608 where: bonds (distance) C4'-P energy: -188.607 bonds (distance) P-C4' energy: -186.235 flat angles C4'-P-C4' energy: -211.796 flat angles P-C4'-P energy: -129.260 tors. eta vs tors. theta energy: -293.065 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -3122.238482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.238482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.291577 (E_RNA) where: Base-Base interactions energy: -2144.002 where: short stacking energy: -866.301 Base-Backbone interact. energy: -0.804 local terms energy: -981.484980 where: bonds (distance) C4'-P energy: -183.744 bonds (distance) P-C4' energy: -175.561 flat angles C4'-P-C4' energy: -198.806 flat angles P-C4'-P energy: -142.056 tors. eta vs tors. theta energy: -281.318 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -3043.817245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.817245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.673342 (E_RNA) where: Base-Base interactions energy: -2082.035 where: short stacking energy: -855.683 Base-Backbone interact. energy: -8.047 local terms energy: -957.591114 where: bonds (distance) C4'-P energy: -173.049 bonds (distance) P-C4' energy: -170.671 flat angles C4'-P-C4' energy: -205.209 flat angles P-C4'-P energy: -140.022 tors. eta vs tors. theta energy: -268.640 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2968.087736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.087736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.386157 (E_RNA) where: Base-Base interactions energy: -2031.941 where: short stacking energy: -839.995 Base-Backbone interact. energy: -0.825 local terms energy: -938.620325 where: bonds (distance) C4'-P energy: -165.891 bonds (distance) P-C4' energy: -171.557 flat angles C4'-P-C4' energy: -197.710 flat angles P-C4'-P energy: -137.225 tors. eta vs tors. theta energy: -266.238 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2740.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.777265 (E_RNA) where: Base-Base interactions energy: -1858.374 where: short stacking energy: -774.836 Base-Backbone interact. energy: -0.544 local terms energy: -886.859010 where: bonds (distance) C4'-P energy: -162.439 bonds (distance) P-C4' energy: -155.418 flat angles C4'-P-C4' energy: -195.086 flat angles P-C4'-P energy: -123.957 tors. eta vs tors. theta energy: -249.960 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2712.206260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.206260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.719558 (E_RNA) where: Base-Base interactions energy: -1840.687 where: short stacking energy: -785.875 Base-Backbone interact. energy: -4.270 local terms energy: -871.762414 where: bonds (distance) C4'-P energy: -165.629 bonds (distance) P-C4' energy: -172.476 flat angles C4'-P-C4' energy: -180.812 flat angles P-C4'-P energy: -107.623 tors. eta vs tors. theta energy: -245.221 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2437.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.415940 (E_RNA) where: Base-Base interactions energy: -1658.860 where: short stacking energy: -705.325 Base-Backbone interact. energy: -1.534 local terms energy: -786.022215 where: bonds (distance) C4'-P energy: -136.778 bonds (distance) P-C4' energy: -158.691 flat angles C4'-P-C4' energy: -182.890 flat angles P-C4'-P energy: -101.119 tors. eta vs tors. theta energy: -206.544 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2285.545442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.545442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.547685 (E_RNA) where: Base-Base interactions energy: -1553.818 where: short stacking energy: -618.134 Base-Backbone interact. energy: -4.633 local terms energy: -736.096820 where: bonds (distance) C4'-P energy: -141.581 bonds (distance) P-C4' energy: -135.811 flat angles C4'-P-C4' energy: -158.925 flat angles P-C4'-P energy: -111.310 tors. eta vs tors. theta energy: -188.470 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2117.790227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.790227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.540341 (E_RNA) where: Base-Base interactions energy: -1444.873 where: short stacking energy: -602.301 Base-Backbone interact. energy: -1.130 local terms energy: -690.537775 where: bonds (distance) C4'-P energy: -143.284 bonds (distance) P-C4' energy: -144.325 flat angles C4'-P-C4' energy: -153.103 flat angles P-C4'-P energy: -95.029 tors. eta vs tors. theta energy: -154.797 Dist. restrs. and SS energy: 18.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1999.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.341257 (E_RNA) where: Base-Base interactions energy: -1362.422 where: short stacking energy: -545.155 Base-Backbone interact. energy: 6.450 local terms energy: -669.369846 where: bonds (distance) C4'-P energy: -132.782 bonds (distance) P-C4' energy: -142.453 flat angles C4'-P-C4' energy: -157.999 flat angles P-C4'-P energy: -92.980 tors. eta vs tors. theta energy: -143.156 Dist. restrs. and SS energy: 25.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -3282.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.882119 (E_RNA) where: Base-Base interactions energy: -2265.627 where: short stacking energy: -911.174 Base-Backbone interact. energy: -3.482 local terms energy: -1016.773037 where: bonds (distance) C4'-P energy: -183.481 bonds (distance) P-C4' energy: -189.145 flat angles C4'-P-C4' energy: -204.953 flat angles P-C4'-P energy: -150.140 tors. eta vs tors. theta energy: -289.054 Dist. restrs. and SS energy: 3.518 (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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -3129.927805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.927805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.537068 (E_RNA) where: Base-Base interactions energy: -2182.683 where: short stacking energy: -909.107 Base-Backbone interact. energy: -2.255 local terms energy: -948.599345 where: bonds (distance) C4'-P energy: -179.153 bonds (distance) P-C4' energy: -162.275 flat angles C4'-P-C4' energy: -198.339 flat angles P-C4'-P energy: -135.459 tors. eta vs tors. theta energy: -273.373 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -3043.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.761844 (E_RNA) where: Base-Base interactions energy: -2109.727 where: short stacking energy: -868.735 Base-Backbone interact. energy: -6.038 local terms energy: -931.996787 where: bonds (distance) C4'-P energy: -158.026 bonds (distance) P-C4' energy: -175.563 flat angles C4'-P-C4' energy: -179.339 flat angles P-C4'-P energy: -141.893 tors. eta vs tors. theta energy: -277.175 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2943.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.884544 (E_RNA) where: Base-Base interactions energy: -2038.025 where: short stacking energy: -847.417 Base-Backbone interact. energy: -5.669 local terms energy: -903.190899 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -173.330 flat angles C4'-P-C4' energy: -198.999 flat angles P-C4'-P energy: -115.295 tors. eta vs tors. theta energy: -268.838 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2745.817971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.817971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.389906 (E_RNA) where: Base-Base interactions energy: -1888.333 where: short stacking energy: -790.735 Base-Backbone interact. energy: -1.672 local terms energy: -860.384732 where: bonds (distance) C4'-P energy: -162.040 bonds (distance) P-C4' energy: -154.565 flat angles C4'-P-C4' energy: -188.541 flat angles P-C4'-P energy: -112.021 tors. eta vs tors. theta energy: -243.217 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2682.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.702003 (E_RNA) where: Base-Base interactions energy: -1809.194 where: short stacking energy: -760.646 Base-Backbone interact. energy: -3.412 local terms energy: -876.095924 where: bonds (distance) C4'-P energy: -159.705 bonds (distance) P-C4' energy: -167.919 flat angles C4'-P-C4' energy: -192.625 flat angles P-C4'-P energy: -121.466 tors. eta vs tors. theta energy: -234.381 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2484.283524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.283524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.761237 (E_RNA) where: Base-Base interactions energy: -1667.217 where: short stacking energy: -677.608 Base-Backbone interact. energy: -6.317 local terms energy: -815.227204 where: bonds (distance) C4'-P energy: -129.699 bonds (distance) P-C4' energy: -168.217 flat angles C4'-P-C4' energy: -183.927 flat angles P-C4'-P energy: -123.476 tors. eta vs tors. theta energy: -209.907 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2269.209353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.209353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.596255 (E_RNA) where: Base-Base interactions energy: -1564.934 where: short stacking energy: -631.156 Base-Backbone interact. energy: 5.203 local terms energy: -714.865270 where: bonds (distance) C4'-P energy: -137.950 bonds (distance) P-C4' energy: -145.915 flat angles C4'-P-C4' energy: -163.208 flat angles P-C4'-P energy: -96.766 tors. eta vs tors. theta energy: -171.026 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2125.991714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.991714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.828705 (E_RNA) where: Base-Base interactions energy: -1450.641 where: short stacking energy: -578.638 Base-Backbone interact. energy: -0.129 local terms energy: -693.058711 where: bonds (distance) C4'-P energy: -121.922 bonds (distance) P-C4' energy: -159.741 flat angles C4'-P-C4' energy: -154.527 flat angles P-C4'-P energy: -74.183 tors. eta vs tors. theta energy: -182.685 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1947.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.185107 (E_RNA) where: Base-Base interactions energy: -1329.623 where: short stacking energy: -540.040 Base-Backbone interact. energy: -3.237 local terms energy: -632.324629 where: bonds (distance) C4'-P energy: -122.275 bonds (distance) P-C4' energy: -142.921 flat angles C4'-P-C4' energy: -144.892 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -145.655 Dist. restrs. and SS energy: 17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -3253.791435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.791435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.630659 (E_RNA) where: Base-Base interactions energy: -2260.393 where: short stacking energy: -896.096 Base-Backbone interact. energy: -2.576 local terms energy: -995.660990 where: bonds (distance) C4'-P energy: -170.479 bonds (distance) P-C4' energy: -186.435 flat angles C4'-P-C4' energy: -220.786 flat angles P-C4'-P energy: -134.260 tors. eta vs tors. theta energy: -283.700 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -3146.704421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.704421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.397783 (E_RNA) where: Base-Base interactions energy: -2203.462 where: short stacking energy: -905.164 Base-Backbone interact. energy: 1.302 local terms energy: -948.237303 where: bonds (distance) C4'-P energy: -155.487 bonds (distance) P-C4' energy: -160.501 flat angles C4'-P-C4' energy: -195.492 flat angles P-C4'-P energy: -146.479 tors. eta vs tors. theta energy: -290.278 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -3030.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.826006 (E_RNA) where: Base-Base interactions energy: -2093.369 where: short stacking energy: -851.677 Base-Backbone interact. energy: -4.756 local terms energy: -935.701145 where: bonds (distance) C4'-P energy: -170.015 bonds (distance) P-C4' energy: -180.309 flat angles C4'-P-C4' energy: -206.524 flat angles P-C4'-P energy: -122.654 tors. eta vs tors. theta energy: -256.200 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2922.660809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.660809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.766199 (E_RNA) where: Base-Base interactions energy: -1996.543 where: short stacking energy: -833.259 Base-Backbone interact. energy: -1.927 local terms energy: -930.296711 where: bonds (distance) C4'-P energy: -157.976 bonds (distance) P-C4' energy: -166.515 flat angles C4'-P-C4' energy: -205.451 flat angles P-C4'-P energy: -120.248 tors. eta vs tors. theta energy: -280.106 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2726.928019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.928019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.916892 (E_RNA) where: Base-Base interactions energy: -1865.977 where: short stacking energy: -786.649 Base-Backbone interact. energy: -1.903 local terms energy: -862.037448 where: bonds (distance) C4'-P energy: -159.263 bonds (distance) P-C4' energy: -154.302 flat angles C4'-P-C4' energy: -183.421 flat angles P-C4'-P energy: -123.546 tors. eta vs tors. theta energy: -241.506 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2678.472044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.472044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.735505 (E_RNA) where: Base-Base interactions energy: -1823.071 where: short stacking energy: -732.191 Base-Backbone interact. energy: -0.285 local terms energy: -861.379735 where: bonds (distance) C4'-P energy: -158.753 bonds (distance) P-C4' energy: -171.669 flat angles C4'-P-C4' energy: -185.997 flat angles P-C4'-P energy: -112.981 tors. eta vs tors. theta energy: -231.979 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2408.897399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.897399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.353216 (E_RNA) where: Base-Base interactions energy: -1640.510 where: short stacking energy: -664.039 Base-Backbone interact. energy: 0.564 local terms energy: -775.406758 where: bonds (distance) C4'-P energy: -138.616 bonds (distance) P-C4' energy: -152.882 flat angles C4'-P-C4' energy: -173.922 flat angles P-C4'-P energy: -108.959 tors. eta vs tors. theta energy: -201.028 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2301.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.792536 (E_RNA) where: Base-Base interactions energy: -1552.847 where: short stacking energy: -634.430 Base-Backbone interact. energy: 1.204 local terms energy: -756.149393 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -162.786 flat angles C4'-P-C4' energy: -167.947 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -181.747 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2155.676695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.676695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.681220 (E_RNA) where: Base-Base interactions energy: -1468.331 where: short stacking energy: -601.997 Base-Backbone interact. energy: -1.587 local terms energy: -714.764144 where: bonds (distance) C4'-P energy: -145.602 bonds (distance) P-C4' energy: -147.892 flat angles C4'-P-C4' energy: -154.853 flat angles P-C4'-P energy: -98.277 tors. eta vs tors. theta energy: -168.141 Dist. restrs. and SS energy: 29.005 (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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1990.036756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.036756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.657541 (E_RNA) where: Base-Base interactions energy: -1310.720 where: short stacking energy: -549.575 Base-Backbone interact. energy: -1.961 local terms energy: -705.977160 where: bonds (distance) C4'-P energy: -157.042 bonds (distance) P-C4' energy: -170.271 flat angles C4'-P-C4' energy: -162.897 flat angles P-C4'-P energy: -86.238 tors. eta vs tors. theta energy: -129.530 Dist. restrs. and SS energy: 28.621 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -3265.120282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.120282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.366069 (E_RNA) where: Base-Base interactions energy: -2266.828 where: short stacking energy: -930.234 Base-Backbone interact. energy: -7.003 local terms energy: -995.534702 where: bonds (distance) C4'-P energy: -173.288 bonds (distance) P-C4' energy: -185.589 flat angles C4'-P-C4' energy: -204.749 flat angles P-C4'-P energy: -135.251 tors. eta vs tors. theta energy: -296.659 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -3137.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.220747 (E_RNA) where: Base-Base interactions energy: -2143.103 where: short stacking energy: -900.596 Base-Backbone interact. energy: -3.156 local terms energy: -994.961988 where: bonds (distance) C4'-P energy: -169.562 bonds (distance) P-C4' energy: -188.145 flat angles C4'-P-C4' energy: -215.992 flat angles P-C4'-P energy: -127.974 tors. eta vs tors. theta energy: -293.289 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -3033.979516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.523660 (E_RNA) where: Base-Base interactions energy: -2106.351 where: short stacking energy: -845.853 Base-Backbone interact. energy: -3.048 local terms energy: -928.124545 where: bonds (distance) C4'-P energy: -181.617 bonds (distance) P-C4' energy: -179.807 flat angles C4'-P-C4' energy: -187.143 flat angles P-C4'-P energy: -117.819 tors. eta vs tors. theta energy: -261.739 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2907.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.870992 (E_RNA) where: Base-Base interactions energy: -1983.804 where: short stacking energy: -849.572 Base-Backbone interact. energy: -1.491 local terms energy: -926.575890 where: bonds (distance) C4'-P energy: -162.087 bonds (distance) P-C4' energy: -174.843 flat angles C4'-P-C4' energy: -200.489 flat angles P-C4'-P energy: -130.632 tors. eta vs tors. theta energy: -258.525 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2722.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.502508 (E_RNA) where: Base-Base interactions energy: -1877.845 where: short stacking energy: -782.494 Base-Backbone interact. energy: -4.569 local terms energy: -843.088399 where: bonds (distance) C4'-P energy: -141.136 bonds (distance) P-C4' energy: -162.616 flat angles C4'-P-C4' energy: -182.599 flat angles P-C4'-P energy: -109.265 tors. eta vs tors. theta energy: -247.473 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2672.829236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.829236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.528884 (E_RNA) where: Base-Base interactions energy: -1845.153 where: short stacking energy: -737.432 Base-Backbone interact. energy: -3.770 local terms energy: -828.605798 where: bonds (distance) C4'-P energy: -137.301 bonds (distance) P-C4' energy: -175.085 flat angles C4'-P-C4' energy: -175.878 flat angles P-C4'-P energy: -109.331 tors. eta vs tors. theta energy: -231.011 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2404.501087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.501087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.747991 (E_RNA) where: Base-Base interactions energy: -1604.050 where: short stacking energy: -663.414 Base-Backbone interact. energy: -1.230 local terms energy: -803.468069 where: bonds (distance) C4'-P energy: -161.780 bonds (distance) P-C4' energy: -151.001 flat angles C4'-P-C4' energy: -175.213 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -210.149 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2486.929615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.929615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.689055 (E_RNA) where: Base-Base interactions energy: -1725.519 where: short stacking energy: -712.560 Base-Backbone interact. energy: 2.658 local terms energy: -769.828541 where: bonds (distance) C4'-P energy: -134.827 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -170.527 flat angles P-C4'-P energy: -111.422 tors. eta vs tors. theta energy: -197.859 Dist. restrs. and SS energy: 5.759 (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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2182.601087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.601087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.943139 (E_RNA) where: Base-Base interactions energy: -1479.810 where: short stacking energy: -596.966 Base-Backbone interact. energy: -1.157 local terms energy: -712.976965 where: bonds (distance) C4'-P energy: -158.774 bonds (distance) P-C4' energy: -153.918 flat angles C4'-P-C4' energy: -151.710 flat angles P-C4'-P energy: -81.499 tors. eta vs tors. theta energy: -167.076 Dist. restrs. and SS energy: 11.342 (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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -2003.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.120291 (E_RNA) where: Base-Base interactions energy: -1403.179 where: short stacking energy: -523.086 Base-Backbone interact. energy: 3.311 local terms energy: -622.251694 where: bonds (distance) C4'-P energy: -127.025 bonds (distance) P-C4' energy: -120.888 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -82.522 tors. eta vs tors. theta energy: -142.869 Dist. restrs. and SS energy: 18.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -3211.512260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.512260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.034030 (E_RNA) where: Base-Base interactions energy: -2216.200 where: short stacking energy: -897.911 Base-Backbone interact. energy: -1.337 local terms energy: -998.497031 where: bonds (distance) C4'-P energy: -183.694 bonds (distance) P-C4' energy: -174.702 flat angles C4'-P-C4' energy: -197.450 flat angles P-C4'-P energy: -153.647 tors. eta vs tors. theta energy: -289.004 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -3165.921752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.921752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.945602 (E_RNA) where: Base-Base interactions energy: -2195.781 where: short stacking energy: -882.919 Base-Backbone interact. energy: -3.372 local terms energy: -970.791972 where: bonds (distance) C4'-P energy: -167.595 bonds (distance) P-C4' energy: -173.794 flat angles C4'-P-C4' energy: -205.462 flat angles P-C4'-P energy: -139.922 tors. eta vs tors. theta energy: -284.019 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -3054.835077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.835077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.952802 (E_RNA) where: Base-Base interactions energy: -2112.696 where: short stacking energy: -852.908 Base-Backbone interact. energy: -5.234 local terms energy: -942.022729 where: bonds (distance) C4'-P energy: -168.615 bonds (distance) P-C4' energy: -174.405 flat angles C4'-P-C4' energy: -192.925 flat angles P-C4'-P energy: -138.468 tors. eta vs tors. theta energy: -267.610 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2887.177843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.177843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.621875 (E_RNA) where: Base-Base interactions energy: -1952.585 where: short stacking energy: -807.044 Base-Backbone interact. energy: -5.048 local terms energy: -936.989036 where: bonds (distance) C4'-P energy: -181.468 bonds (distance) P-C4' energy: -164.577 flat angles C4'-P-C4' energy: -195.517 flat angles P-C4'-P energy: -134.698 tors. eta vs tors. theta energy: -260.730 Dist. restrs. and SS energy: 7.444 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2744.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.656088 (E_RNA) where: Base-Base interactions energy: -1841.319 where: short stacking energy: -770.911 Base-Backbone interact. energy: -2.319 local terms energy: -904.017887 where: bonds (distance) C4'-P energy: -168.344 bonds (distance) P-C4' energy: -166.092 flat angles C4'-P-C4' energy: -194.230 flat angles P-C4'-P energy: -130.386 tors. eta vs tors. theta energy: -244.966 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2669.442840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.625046 (E_RNA) where: Base-Base interactions energy: -1839.257 where: short stacking energy: -778.567 Base-Backbone interact. energy: 0.997 local terms energy: -836.364676 where: bonds (distance) C4'-P energy: -145.253 bonds (distance) P-C4' energy: -142.116 flat angles C4'-P-C4' energy: -188.583 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -252.969 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2591.793172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.793172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.135964 (E_RNA) where: Base-Base interactions energy: -1808.158 where: short stacking energy: -713.520 Base-Backbone interact. energy: -3.118 local terms energy: -783.860497 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -160.219 flat angles C4'-P-C4' energy: -171.149 flat angles P-C4'-P energy: -93.715 tors. eta vs tors. theta energy: -220.282 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2349.615746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.615746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.879064 (E_RNA) where: Base-Base interactions energy: -1620.057 where: short stacking energy: -686.408 Base-Backbone interact. energy: 0.464 local terms energy: -741.286559 where: bonds (distance) C4'-P energy: -123.131 bonds (distance) P-C4' energy: -148.910 flat angles C4'-P-C4' energy: -167.787 flat angles P-C4'-P energy: -102.429 tors. eta vs tors. theta energy: -199.030 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2116.388444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.388444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.260930 (E_RNA) where: Base-Base interactions energy: -1408.844 where: short stacking energy: -586.467 Base-Backbone interact. energy: -0.354 local terms energy: -731.062689 where: bonds (distance) C4'-P energy: -151.743 bonds (distance) P-C4' energy: -158.158 flat angles C4'-P-C4' energy: -148.050 flat angles P-C4'-P energy: -112.358 tors. eta vs tors. theta energy: -160.753 Dist. restrs. and SS energy: 23.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1938.953202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.953202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.520896 (E_RNA) where: Base-Base interactions energy: -1333.890 where: short stacking energy: -544.799 Base-Backbone interact. energy: 2.831 local terms energy: -630.462386 where: bonds (distance) C4'-P energy: -111.318 bonds (distance) P-C4' energy: -138.856 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -94.601 tors. eta vs tors. theta energy: -136.192 Dist. restrs. and SS energy: 22.568 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -3243.261105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.261105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3247.700078 (E_RNA) where: Base-Base interactions energy: -2229.808 where: short stacking energy: -941.267 Base-Backbone interact. energy: 3.088 local terms energy: -1020.979358 where: bonds (distance) C4'-P energy: -183.947 bonds (distance) P-C4' energy: -188.675 flat angles C4'-P-C4' energy: -223.535 flat angles P-C4'-P energy: -126.292 tors. eta vs tors. theta energy: -298.532 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -3109.228740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.228740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.505533 (E_RNA) where: Base-Base interactions energy: -2128.284 where: short stacking energy: -865.609 Base-Backbone interact. energy: -5.393 local terms energy: -979.828559 where: bonds (distance) C4'-P energy: -178.312 bonds (distance) P-C4' energy: -182.354 flat angles C4'-P-C4' energy: -209.366 flat angles P-C4'-P energy: -131.978 tors. eta vs tors. theta energy: -277.819 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -3044.604973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.604973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.256638 (E_RNA) where: Base-Base interactions energy: -2096.143 where: short stacking energy: -841.380 Base-Backbone interact. energy: -2.204 local terms energy: -950.910077 where: bonds (distance) C4'-P energy: -161.879 bonds (distance) P-C4' energy: -175.977 flat angles C4'-P-C4' energy: -197.300 flat angles P-C4'-P energy: -144.359 tors. eta vs tors. theta energy: -271.394 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2938.314607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.314607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.427217 (E_RNA) where: Base-Base interactions energy: -1974.186 where: short stacking energy: -849.320 Base-Backbone interact. energy: 1.920 local terms energy: -969.161597 where: bonds (distance) C4'-P energy: -162.611 bonds (distance) P-C4' energy: -180.180 flat angles C4'-P-C4' energy: -207.381 flat angles P-C4'-P energy: -146.194 tors. eta vs tors. theta energy: -272.796 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2820.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.713715 (E_RNA) where: Base-Base interactions energy: -1909.449 where: short stacking energy: -810.372 Base-Backbone interact. energy: -2.936 local terms energy: -911.328974 where: bonds (distance) C4'-P energy: -157.382 bonds (distance) P-C4' energy: -170.138 flat angles C4'-P-C4' energy: -187.827 flat angles P-C4'-P energy: -129.293 tors. eta vs tors. theta energy: -266.689 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2641.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.533485 (E_RNA) where: Base-Base interactions energy: -1813.763 where: short stacking energy: -738.179 Base-Backbone interact. energy: 3.136 local terms energy: -836.905967 where: bonds (distance) C4'-P energy: -161.378 bonds (distance) P-C4' energy: -174.446 flat angles C4'-P-C4' energy: -164.580 flat angles P-C4'-P energy: -104.850 tors. eta vs tors. theta energy: -231.651 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2532.549949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.549949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.579948 (E_RNA) where: Base-Base interactions energy: -1706.962 where: short stacking energy: -683.871 Base-Backbone interact. energy: 0.758 local terms energy: -832.375754 where: bonds (distance) C4'-P energy: -162.953 bonds (distance) P-C4' energy: -147.583 flat angles C4'-P-C4' energy: -177.765 flat angles P-C4'-P energy: -123.109 tors. eta vs tors. theta energy: -220.966 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2300.471904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.471904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.192131 (E_RNA) where: Base-Base interactions energy: -1571.476 where: short stacking energy: -647.751 Base-Backbone interact. energy: -3.675 local terms energy: -730.041154 where: bonds (distance) C4'-P energy: -143.053 bonds (distance) P-C4' energy: -126.183 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -115.981 tors. eta vs tors. theta energy: -187.986 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2097.031798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.031798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.438662 (E_RNA) where: Base-Base interactions energy: -1434.614 where: short stacking energy: -586.839 Base-Backbone interact. energy: -3.466 local terms energy: -673.358673 where: bonds (distance) C4'-P energy: -121.798 bonds (distance) P-C4' energy: -161.847 flat angles C4'-P-C4' energy: -148.368 flat angles P-C4'-P energy: -88.881 tors. eta vs tors. theta energy: -152.464 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1935.523090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.523090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.439283 (E_RNA) where: Base-Base interactions energy: -1347.497 where: short stacking energy: -518.742 Base-Backbone interact. energy: 1.797 local terms energy: -612.739275 where: bonds (distance) C4'-P energy: -145.523 bonds (distance) P-C4' energy: -119.696 flat angles C4'-P-C4' energy: -128.005 flat angles P-C4'-P energy: -89.624 tors. eta vs tors. theta energy: -129.891 Dist. restrs. and SS energy: 22.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -3217.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3223.685582 (E_RNA) where: Base-Base interactions energy: -2221.106 where: short stacking energy: -901.845 Base-Backbone interact. energy: -1.205 local terms energy: -1001.374378 where: bonds (distance) C4'-P energy: -173.583 bonds (distance) P-C4' energy: -187.318 flat angles C4'-P-C4' energy: -213.653 flat angles P-C4'-P energy: -130.355 tors. eta vs tors. theta energy: -296.467 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -3159.909447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.909447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.117150 (E_RNA) where: Base-Base interactions energy: -2200.878 where: short stacking energy: -914.977 Base-Backbone interact. energy: -3.889 local terms energy: -959.350663 where: bonds (distance) C4'-P energy: -159.887 bonds (distance) P-C4' energy: -171.793 flat angles C4'-P-C4' energy: -198.866 flat angles P-C4'-P energy: -143.507 tors. eta vs tors. theta energy: -285.298 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -3073.284460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.284460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.298778 (E_RNA) where: Base-Base interactions energy: -2114.349 where: short stacking energy: -872.863 Base-Backbone interact. energy: -2.455 local terms energy: -959.494150 where: bonds (distance) C4'-P energy: -158.713 bonds (distance) P-C4' energy: -162.174 flat angles C4'-P-C4' energy: -209.287 flat angles P-C4'-P energy: -143.895 tors. eta vs tors. theta energy: -285.426 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2933.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.747906 (E_RNA) where: Base-Base interactions energy: -2004.644 where: short stacking energy: -824.058 Base-Backbone interact. energy: -0.735 local terms energy: -931.368703 where: bonds (distance) C4'-P energy: -177.355 bonds (distance) P-C4' energy: -165.775 flat angles C4'-P-C4' energy: -187.344 flat angles P-C4'-P energy: -144.135 tors. eta vs tors. theta energy: -256.760 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2754.786917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.786917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.936762 (E_RNA) where: Base-Base interactions energy: -1866.685 where: short stacking energy: -752.500 Base-Backbone interact. energy: -3.129 local terms energy: -888.122991 where: bonds (distance) C4'-P energy: -152.716 bonds (distance) P-C4' energy: -179.790 flat angles C4'-P-C4' energy: -191.914 flat angles P-C4'-P energy: -115.933 tors. eta vs tors. theta energy: -247.771 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2581.061083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.061083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.585142 (E_RNA) where: Base-Base interactions energy: -1762.394 where: short stacking energy: -720.105 Base-Backbone interact. energy: -4.492 local terms energy: -821.698920 where: bonds (distance) C4'-P energy: -164.854 bonds (distance) P-C4' energy: -156.681 flat angles C4'-P-C4' energy: -178.054 flat angles P-C4'-P energy: -109.717 tors. eta vs tors. theta energy: -212.392 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2472.476125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.476125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.086971 (E_RNA) where: Base-Base interactions energy: -1685.383 where: short stacking energy: -682.398 Base-Backbone interact. energy: -1.281 local terms energy: -792.423496 where: bonds (distance) C4'-P energy: -140.738 bonds (distance) P-C4' energy: -156.384 flat angles C4'-P-C4' energy: -174.849 flat angles P-C4'-P energy: -108.447 tors. eta vs tors. theta energy: -212.006 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2357.907331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.907331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.512535 (E_RNA) where: Base-Base interactions energy: -1634.032 where: short stacking energy: -670.795 Base-Backbone interact. energy: 0.340 local terms energy: -731.820661 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -136.247 flat angles C4'-P-C4' energy: -157.334 flat angles P-C4'-P energy: -111.516 tors. eta vs tors. theta energy: -203.870 Dist. restrs. and SS energy: 7.605 (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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2050.670078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.670078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.839900 (E_RNA) where: Base-Base interactions energy: -1365.409 where: short stacking energy: -551.116 Base-Backbone interact. energy: -0.814 local terms energy: -705.617406 where: bonds (distance) C4'-P energy: -141.482 bonds (distance) P-C4' energy: -157.746 flat angles C4'-P-C4' energy: -152.572 flat angles P-C4'-P energy: -105.472 tors. eta vs tors. theta energy: -148.346 Dist. restrs. and SS energy: 21.170 (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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1952.984923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.227600 (E_RNA) where: Base-Base interactions energy: -1338.044 where: short stacking energy: -513.144 Base-Backbone interact. energy: -1.557 local terms energy: -636.625973 where: bonds (distance) C4'-P energy: -125.193 bonds (distance) P-C4' energy: -133.432 flat angles C4'-P-C4' energy: -137.891 flat angles P-C4'-P energy: -93.816 tors. eta vs tors. theta energy: -146.294 Dist. restrs. and SS energy: 23.243 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -3238.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.923307 (E_RNA) where: Base-Base interactions energy: -2230.714 where: short stacking energy: -912.832 Base-Backbone interact. energy: 0.654 local terms energy: -1011.863688 where: bonds (distance) C4'-P energy: -182.246 bonds (distance) P-C4' energy: -186.089 flat angles C4'-P-C4' energy: -212.368 flat angles P-C4'-P energy: -142.986 tors. eta vs tors. theta energy: -288.175 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -3138.555013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.495119 (E_RNA) where: Base-Base interactions energy: -2150.871 where: short stacking energy: -881.062 Base-Backbone interact. energy: -1.332 local terms energy: -992.291608 where: bonds (distance) C4'-P energy: -162.196 bonds (distance) P-C4' energy: -189.531 flat angles C4'-P-C4' energy: -211.803 flat angles P-C4'-P energy: -144.501 tors. eta vs tors. theta energy: -284.260 Dist. restrs. and SS energy: 5.940 (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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -3029.072135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.072135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.510214 (E_RNA) where: Base-Base interactions energy: -2094.161 where: short stacking energy: -836.209 Base-Backbone interact. energy: -2.813 local terms energy: -936.536019 where: bonds (distance) C4'-P energy: -164.273 bonds (distance) P-C4' energy: -173.268 flat angles C4'-P-C4' energy: -199.059 flat angles P-C4'-P energy: -132.558 tors. eta vs tors. theta energy: -267.378 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2885.866448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.866448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.955755 (E_RNA) where: Base-Base interactions energy: -1971.899 where: short stacking energy: -817.160 Base-Backbone interact. energy: -4.376 local terms energy: -914.680704 where: bonds (distance) C4'-P energy: -169.382 bonds (distance) P-C4' energy: -157.859 flat angles C4'-P-C4' energy: -188.270 flat angles P-C4'-P energy: -131.138 tors. eta vs tors. theta energy: -268.032 Dist. restrs. and SS energy: 5.089 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2770.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.075994 (E_RNA) where: Base-Base interactions energy: -1878.845 where: short stacking energy: -813.469 Base-Backbone interact. energy: 0.008 local terms energy: -895.239526 where: bonds (distance) C4'-P energy: -147.772 bonds (distance) P-C4' energy: -180.905 flat angles C4'-P-C4' energy: -194.662 flat angles P-C4'-P energy: -117.122 tors. eta vs tors. theta energy: -254.779 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2638.939401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.939401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.790979 (E_RNA) where: Base-Base interactions energy: -1818.710 where: short stacking energy: -735.293 Base-Backbone interact. energy: 1.951 local terms energy: -826.031577 where: bonds (distance) C4'-P energy: -153.456 bonds (distance) P-C4' energy: -173.071 flat angles C4'-P-C4' energy: -164.743 flat angles P-C4'-P energy: -109.366 tors. eta vs tors. theta energy: -225.395 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2487.610455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.610455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.820492 (E_RNA) where: Base-Base interactions energy: -1717.685 where: short stacking energy: -687.330 Base-Backbone interact. energy: -2.040 local terms energy: -774.095672 where: bonds (distance) C4'-P energy: -156.575 bonds (distance) P-C4' energy: -135.345 flat angles C4'-P-C4' energy: -171.709 flat angles P-C4'-P energy: -107.867 tors. eta vs tors. theta energy: -202.600 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2276.199655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.199655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.553625 (E_RNA) where: Base-Base interactions energy: -1550.649 where: short stacking energy: -663.534 Base-Backbone interact. energy: -2.206 local terms energy: -739.698841 where: bonds (distance) C4'-P energy: -140.898 bonds (distance) P-C4' energy: -144.189 flat angles C4'-P-C4' energy: -165.079 flat angles P-C4'-P energy: -101.667 tors. eta vs tors. theta energy: -187.865 Dist. restrs. and SS energy: 16.354 (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: 313 Temperature: 1.300000 Total energy: -2094.652565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.652565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.232490 (E_RNA) where: Base-Base interactions energy: -1432.274 where: short stacking energy: -564.213 Base-Backbone interact. energy: -0.316 local terms energy: -678.642645 where: bonds (distance) C4'-P energy: -119.239 bonds (distance) P-C4' energy: -160.850 flat angles C4'-P-C4' energy: -163.892 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -154.792 Dist. restrs. and SS energy: 16.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -2008.475809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.475809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.829527 (E_RNA) where: Base-Base interactions energy: -1382.663 where: short stacking energy: -537.390 Base-Backbone interact. energy: 1.773 local terms energy: -650.940023 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -149.947 flat angles C4'-P-C4' energy: -146.138 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -144.625 Dist. restrs. and SS energy: 23.354 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -3225.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3225.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.966003 (E_RNA) where: Base-Base interactions energy: -2248.993 where: short stacking energy: -949.369 Base-Backbone interact. energy: -1.769 local terms energy: -976.204151 where: bonds (distance) C4'-P energy: -174.537 bonds (distance) P-C4' energy: -170.922 flat angles C4'-P-C4' energy: -207.275 flat angles P-C4'-P energy: -142.676 tors. eta vs tors. theta energy: -280.795 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -3167.487182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.487182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.196471 (E_RNA) where: Base-Base interactions energy: -2174.858 where: short stacking energy: -893.677 Base-Backbone interact. energy: -2.743 local terms energy: -993.594851 where: bonds (distance) C4'-P energy: -171.187 bonds (distance) P-C4' energy: -185.260 flat angles C4'-P-C4' energy: -206.811 flat angles P-C4'-P energy: -141.549 tors. eta vs tors. theta energy: -288.787 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -3018.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.755179 (E_RNA) where: Base-Base interactions energy: -2063.204 where: short stacking energy: -834.907 Base-Backbone interact. energy: -7.467 local terms energy: -951.083914 where: bonds (distance) C4'-P energy: -173.984 bonds (distance) P-C4' energy: -182.743 flat angles C4'-P-C4' energy: -191.227 flat angles P-C4'-P energy: -134.687 tors. eta vs tors. theta energy: -268.443 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2914.520512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.520512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.564573 (E_RNA) where: Base-Base interactions energy: -1986.993 where: short stacking energy: -829.361 Base-Backbone interact. energy: -0.640 local terms energy: -928.931633 where: bonds (distance) C4'-P energy: -170.120 bonds (distance) P-C4' energy: -170.082 flat angles C4'-P-C4' energy: -197.784 flat angles P-C4'-P energy: -135.805 tors. eta vs tors. theta energy: -255.141 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2774.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.229351 (E_RNA) where: Base-Base interactions energy: -1892.097 where: short stacking energy: -771.966 Base-Backbone interact. energy: 2.331 local terms energy: -889.462855 where: bonds (distance) C4'-P energy: -177.743 bonds (distance) P-C4' energy: -144.179 flat angles C4'-P-C4' energy: -173.856 flat angles P-C4'-P energy: -128.710 tors. eta vs tors. theta energy: -264.976 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2621.192272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.192272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.141775 (E_RNA) where: Base-Base interactions energy: -1786.231 where: short stacking energy: -720.553 Base-Backbone interact. energy: -1.435 local terms energy: -836.475482 where: bonds (distance) C4'-P energy: -139.214 bonds (distance) P-C4' energy: -156.878 flat angles C4'-P-C4' energy: -184.615 flat angles P-C4'-P energy: -120.644 tors. eta vs tors. theta energy: -235.126 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2495.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.173380 (E_RNA) where: Base-Base interactions energy: -1697.226 where: short stacking energy: -700.756 Base-Backbone interact. energy: 1.787 local terms energy: -806.734122 where: bonds (distance) C4'-P energy: -161.519 bonds (distance) P-C4' energy: -140.246 flat angles C4'-P-C4' energy: -179.359 flat angles P-C4'-P energy: -100.580 tors. eta vs tors. theta energy: -225.030 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2262.923253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.923253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.203471 (E_RNA) where: Base-Base interactions energy: -1565.075 where: short stacking energy: -659.189 Base-Backbone interact. energy: -1.307 local terms energy: -707.821205 where: bonds (distance) C4'-P energy: -163.426 bonds (distance) P-C4' energy: -134.699 flat angles C4'-P-C4' energy: -144.517 flat angles P-C4'-P energy: -81.994 tors. eta vs tors. theta energy: -183.186 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2053.715244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.715244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.690374 (E_RNA) where: Base-Base interactions energy: -1390.732 where: short stacking energy: -559.568 Base-Backbone interact. energy: -4.482 local terms energy: -687.475881 where: bonds (distance) C4'-P energy: -149.258 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -173.064 flat angles P-C4'-P energy: -86.171 tors. eta vs tors. theta energy: -147.053 Dist. restrs. and SS energy: 28.975 (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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -2031.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.765583 (E_RNA) where: Base-Base interactions energy: -1397.703 where: short stacking energy: -548.324 Base-Backbone interact. energy: -2.644 local terms energy: -650.418773 where: bonds (distance) C4'-P energy: -122.243 bonds (distance) P-C4' energy: -124.159 flat angles C4'-P-C4' energy: -149.764 flat angles P-C4'-P energy: -96.021 tors. eta vs tors. theta energy: -158.231 Dist. restrs. and SS energy: 19.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -3266.730785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.730785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.346050 (E_RNA) where: Base-Base interactions energy: -2279.970 where: short stacking energy: -928.955 Base-Backbone interact. energy: 0.347 local terms energy: -990.722815 where: bonds (distance) C4'-P energy: -178.230 bonds (distance) P-C4' energy: -173.155 flat angles C4'-P-C4' energy: -211.956 flat angles P-C4'-P energy: -137.486 tors. eta vs tors. theta energy: -289.895 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -3188.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.062540 (E_RNA) where: Base-Base interactions energy: -2193.817 where: short stacking energy: -905.221 Base-Backbone interact. energy: -5.710 local terms energy: -993.534688 where: bonds (distance) C4'-P energy: -183.599 bonds (distance) P-C4' energy: -172.249 flat angles C4'-P-C4' energy: -207.402 flat angles P-C4'-P energy: -145.502 tors. eta vs tors. theta energy: -284.782 Dist. restrs. and SS energy: 4.764 (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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -3016.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.702390 (E_RNA) where: Base-Base interactions energy: -2079.852 where: short stacking energy: -842.768 Base-Backbone interact. energy: -4.854 local terms energy: -934.997166 where: bonds (distance) C4'-P energy: -170.308 bonds (distance) P-C4' energy: -168.633 flat angles C4'-P-C4' energy: -204.355 flat angles P-C4'-P energy: -112.854 tors. eta vs tors. theta energy: -278.847 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2926.593288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.593288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.247939 (E_RNA) where: Base-Base interactions energy: -2021.386 where: short stacking energy: -817.651 Base-Backbone interact. energy: 1.781 local terms energy: -911.643320 where: bonds (distance) C4'-P energy: -153.635 bonds (distance) P-C4' energy: -184.583 flat angles C4'-P-C4' energy: -188.327 flat angles P-C4'-P energy: -120.403 tors. eta vs tors. theta energy: -264.696 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2760.771420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.771420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.582840 (E_RNA) where: Base-Base interactions energy: -1905.027 where: short stacking energy: -793.097 Base-Backbone interact. energy: 0.216 local terms energy: -859.771996 where: bonds (distance) C4'-P energy: -150.460 bonds (distance) P-C4' energy: -163.478 flat angles C4'-P-C4' energy: -177.791 flat angles P-C4'-P energy: -115.346 tors. eta vs tors. theta energy: -252.697 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2582.975122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.552347 (E_RNA) where: Base-Base interactions energy: -1777.863 where: short stacking energy: -731.687 Base-Backbone interact. energy: 0.370 local terms energy: -810.059811 where: bonds (distance) C4'-P energy: -126.904 bonds (distance) P-C4' energy: -173.447 flat angles C4'-P-C4' energy: -190.516 flat angles P-C4'-P energy: -111.462 tors. eta vs tors. theta energy: -207.732 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2468.755956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.755956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.734606 (E_RNA) where: Base-Base interactions energy: -1696.433 where: short stacking energy: -718.648 Base-Backbone interact. energy: -2.298 local terms energy: -774.003845 where: bonds (distance) C4'-P energy: -147.543 bonds (distance) P-C4' energy: -148.391 flat angles C4'-P-C4' energy: -155.390 flat angles P-C4'-P energy: -100.236 tors. eta vs tors. theta energy: -222.444 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2278.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.091073 (E_RNA) where: Base-Base interactions energy: -1563.775 where: short stacking energy: -639.989 Base-Backbone interact. energy: -1.727 local terms energy: -719.589159 where: bonds (distance) C4'-P energy: -138.586 bonds (distance) P-C4' energy: -145.666 flat angles C4'-P-C4' energy: -160.757 flat angles P-C4'-P energy: -99.168 tors. eta vs tors. theta energy: -175.413 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2025.265224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.265224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.341471 (E_RNA) where: Base-Base interactions energy: -1378.595 where: short stacking energy: -566.536 Base-Backbone interact. energy: -3.105 local terms energy: -673.640790 where: bonds (distance) C4'-P energy: -145.937 bonds (distance) P-C4' energy: -137.921 flat angles C4'-P-C4' energy: -137.263 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -154.724 Dist. restrs. and SS energy: 30.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -2008.635276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.635276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.597913 (E_RNA) where: Base-Base interactions energy: -1350.843 where: short stacking energy: -531.707 Base-Backbone interact. energy: -0.993 local terms energy: -677.761956 where: bonds (distance) C4'-P energy: -126.876 bonds (distance) P-C4' energy: -155.460 flat angles C4'-P-C4' energy: -135.523 flat angles P-C4'-P energy: -94.314 tors. eta vs tors. theta energy: -165.590 Dist. restrs. and SS energy: 20.963 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3283.680662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.680662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.211828 (E_RNA) where: Base-Base interactions energy: -2303.246 where: short stacking energy: -914.780 Base-Backbone interact. energy: -2.055 local terms energy: -980.910070 where: bonds (distance) C4'-P energy: -196.168 bonds (distance) P-C4' energy: -181.685 flat angles C4'-P-C4' energy: -189.707 flat angles P-C4'-P energy: -131.359 tors. eta vs tors. theta energy: -281.991 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -3213.593181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.593181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.412458 (E_RNA) where: Base-Base interactions energy: -2227.395 where: short stacking energy: -922.141 Base-Backbone interact. energy: -4.660 local terms energy: -984.357956 where: bonds (distance) C4'-P energy: -173.167 bonds (distance) P-C4' energy: -179.866 flat angles C4'-P-C4' energy: -201.242 flat angles P-C4'-P energy: -140.627 tors. eta vs tors. theta energy: -289.456 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2974.103057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.103057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.966207 (E_RNA) where: Base-Base interactions energy: -2066.698 where: short stacking energy: -826.794 Base-Backbone interact. energy: -4.153 local terms energy: -910.114581 where: bonds (distance) C4'-P energy: -155.099 bonds (distance) P-C4' energy: -153.624 flat angles C4'-P-C4' energy: -194.805 flat angles P-C4'-P energy: -134.002 tors. eta vs tors. theta energy: -272.586 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2920.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.544099 (E_RNA) where: Base-Base interactions energy: -2016.769 where: short stacking energy: -815.937 Base-Backbone interact. energy: -2.466 local terms energy: -904.308843 where: bonds (distance) C4'-P energy: -159.022 bonds (distance) P-C4' energy: -165.297 flat angles C4'-P-C4' energy: -188.539 flat angles P-C4'-P energy: -128.443 tors. eta vs tors. theta energy: -263.007 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2756.383019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.383019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.462611 (E_RNA) where: Base-Base interactions energy: -1886.820 where: short stacking energy: -805.235 Base-Backbone interact. energy: -1.558 local terms energy: -874.084523 where: bonds (distance) C4'-P energy: -151.885 bonds (distance) P-C4' energy: -157.985 flat angles C4'-P-C4' energy: -178.987 flat angles P-C4'-P energy: -127.164 tors. eta vs tors. theta energy: -258.064 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. 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: -2580.558008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.558008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.026934 (E_RNA) where: Base-Base interactions energy: -1745.366 where: short stacking energy: -721.232 Base-Backbone interact. energy: -2.575 local terms energy: -838.085974 where: bonds (distance) C4'-P energy: -154.627 bonds (distance) P-C4' energy: -177.765 flat angles C4'-P-C4' energy: -163.046 flat angles P-C4'-P energy: -120.581 tors. eta vs tors. theta energy: -222.068 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2492.793391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.793391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.354267 (E_RNA) where: Base-Base interactions energy: -1663.904 where: short stacking energy: -685.379 Base-Backbone interact. energy: 1.213 local terms energy: -836.662877 where: bonds (distance) C4'-P energy: -159.778 bonds (distance) P-C4' energy: -165.802 flat angles C4'-P-C4' energy: -174.663 flat angles P-C4'-P energy: -117.520 tors. eta vs tors. theta energy: -218.900 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2256.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.099869 (E_RNA) where: Base-Base interactions energy: -1534.841 where: short stacking energy: -622.377 Base-Backbone interact. energy: -0.501 local terms energy: -726.757887 where: bonds (distance) C4'-P energy: -139.201 bonds (distance) P-C4' energy: -141.605 flat angles C4'-P-C4' energy: -162.059 flat angles P-C4'-P energy: -109.355 tors. eta vs tors. theta energy: -174.539 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2079.560441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.560441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.027552 (E_RNA) where: Base-Base interactions energy: -1462.033 where: short stacking energy: -582.364 Base-Backbone interact. energy: 3.057 local terms energy: -637.051290 where: bonds (distance) C4'-P energy: -127.302 bonds (distance) P-C4' energy: -127.203 flat angles C4'-P-C4' energy: -157.904 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -151.936 Dist. restrs. and SS energy: 16.467 (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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1912.192782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.192782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.130126 (E_RNA) where: Base-Base interactions energy: -1292.805 where: short stacking energy: -535.102 Base-Backbone interact. energy: -0.629 local terms energy: -666.696240 where: bonds (distance) C4'-P energy: -154.961 bonds (distance) P-C4' energy: -147.844 flat angles C4'-P-C4' energy: -142.715 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -136.812 Dist. restrs. and SS energy: 47.937 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -3273.978005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.978005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.219732 (E_RNA) where: Base-Base interactions energy: -2270.556 where: short stacking energy: -916.375 Base-Backbone interact. energy: -2.197 local terms energy: -1004.466606 where: bonds (distance) C4'-P energy: -181.916 bonds (distance) P-C4' energy: -187.305 flat angles C4'-P-C4' energy: -203.242 flat angles P-C4'-P energy: -141.147 tors. eta vs tors. theta energy: -290.856 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -3182.374573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.374573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.205127 (E_RNA) where: Base-Base interactions energy: -2185.093 where: short stacking energy: -884.293 Base-Backbone interact. energy: -6.702 local terms energy: -993.410427 where: bonds (distance) C4'-P energy: -180.977 bonds (distance) P-C4' energy: -186.119 flat angles C4'-P-C4' energy: -206.572 flat angles P-C4'-P energy: -129.529 tors. eta vs tors. theta energy: -290.214 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -3006.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.723459 (E_RNA) where: Base-Base interactions energy: -2088.346 where: short stacking energy: -844.786 Base-Backbone interact. energy: -2.113 local terms energy: -923.264817 where: bonds (distance) C4'-P energy: -179.038 bonds (distance) P-C4' energy: -173.310 flat angles C4'-P-C4' energy: -176.344 flat angles P-C4'-P energy: -128.778 tors. eta vs tors. theta energy: -265.794 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2891.377530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.377530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.075404 (E_RNA) where: Base-Base interactions energy: -1996.004 where: short stacking energy: -821.907 Base-Backbone interact. energy: 1.433 local terms energy: -900.504455 where: bonds (distance) C4'-P energy: -164.669 bonds (distance) P-C4' energy: -175.766 flat angles C4'-P-C4' energy: -177.391 flat angles P-C4'-P energy: -124.971 tors. eta vs tors. theta energy: -257.709 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2753.409082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.409082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.349647 (E_RNA) where: Base-Base interactions energy: -1858.873 where: short stacking energy: -769.130 Base-Backbone interact. energy: -3.101 local terms energy: -896.375804 where: bonds (distance) C4'-P energy: -183.417 bonds (distance) P-C4' energy: -156.805 flat angles C4'-P-C4' energy: -195.397 flat angles P-C4'-P energy: -127.648 tors. eta vs tors. theta energy: -233.109 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2576.887297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.887297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.917006 (E_RNA) where: Base-Base interactions energy: -1779.452 where: short stacking energy: -737.167 Base-Backbone interact. energy: 1.328 local terms energy: -802.792742 where: bonds (distance) C4'-P energy: -164.265 bonds (distance) P-C4' energy: -141.495 flat angles C4'-P-C4' energy: -165.506 flat angles P-C4'-P energy: -117.070 tors. eta vs tors. theta energy: -214.457 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2557.650522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.650522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.090502 (E_RNA) where: Base-Base interactions energy: -1756.871 where: short stacking energy: -743.306 Base-Backbone interact. energy: -2.603 local terms energy: -808.616548 where: bonds (distance) C4'-P energy: -153.883 bonds (distance) P-C4' energy: -155.287 flat angles C4'-P-C4' energy: -164.534 flat angles P-C4'-P energy: -115.690 tors. eta vs tors. theta energy: -219.222 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2342.924285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.924285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.674400 (E_RNA) where: Base-Base interactions energy: -1605.338 where: short stacking energy: -678.359 Base-Backbone interact. energy: 0.569 local terms energy: -746.905124 where: bonds (distance) C4'-P energy: -139.290 bonds (distance) P-C4' energy: -149.577 flat angles C4'-P-C4' energy: -159.222 flat angles P-C4'-P energy: -94.533 tors. eta vs tors. theta energy: -204.282 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2075.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.717635 (E_RNA) where: Base-Base interactions energy: -1395.803 where: short stacking energy: -567.085 Base-Backbone interact. energy: -2.341 local terms energy: -695.573517 where: bonds (distance) C4'-P energy: -133.833 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -151.794 flat angles P-C4'-P energy: -106.677 tors. eta vs tors. theta energy: -157.629 Dist. restrs. and SS energy: 18.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1921.696689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.696689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.837306 (E_RNA) where: Base-Base interactions energy: -1321.798 where: short stacking energy: -526.513 Base-Backbone interact. energy: -0.818 local terms energy: -631.221137 where: bonds (distance) C4'-P energy: -116.373 bonds (distance) P-C4' energy: -135.286 flat angles C4'-P-C4' energy: -152.170 flat angles P-C4'-P energy: -85.632 tors. eta vs tors. theta energy: -141.760 Dist. restrs. and SS energy: 32.141 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3237.059314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.059314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.949179 (E_RNA) where: Base-Base interactions energy: -2247.882 where: short stacking energy: -911.067 Base-Backbone interact. energy: -5.007 local terms energy: -986.059844 where: bonds (distance) C4'-P energy: -167.710 bonds (distance) P-C4' energy: -186.709 flat angles C4'-P-C4' energy: -218.762 flat angles P-C4'-P energy: -137.390 tors. eta vs tors. theta energy: -275.489 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -3181.995511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.995511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.181843 (E_RNA) where: Base-Base interactions energy: -2216.449 where: short stacking energy: -908.604 Base-Backbone interact. energy: -2.323 local terms energy: -967.410285 where: bonds (distance) C4'-P energy: -167.113 bonds (distance) P-C4' energy: -172.204 flat angles C4'-P-C4' energy: -199.799 flat angles P-C4'-P energy: -146.803 tors. eta vs tors. theta energy: -281.491 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -3028.821224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.821224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.489680 (E_RNA) where: Base-Base interactions energy: -2064.027 where: short stacking energy: -842.128 Base-Backbone interact. energy: -5.159 local terms energy: -963.303157 where: bonds (distance) C4'-P energy: -178.993 bonds (distance) P-C4' energy: -179.300 flat angles C4'-P-C4' energy: -205.519 flat angles P-C4'-P energy: -132.019 tors. eta vs tors. theta energy: -267.473 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2907.202260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.202260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.599640 (E_RNA) where: Base-Base interactions energy: -2016.522 where: short stacking energy: -823.160 Base-Backbone interact. energy: -2.854 local terms energy: -892.224254 where: bonds (distance) C4'-P energy: -169.317 bonds (distance) P-C4' energy: -148.725 flat angles C4'-P-C4' energy: -204.144 flat angles P-C4'-P energy: -112.510 tors. eta vs tors. theta energy: -257.528 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2728.752531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.752531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.955547 (E_RNA) where: Base-Base interactions energy: -1865.532 where: short stacking energy: -786.123 Base-Backbone interact. energy: -4.313 local terms energy: -863.109997 where: bonds (distance) C4'-P energy: -155.316 bonds (distance) P-C4' energy: -150.653 flat angles C4'-P-C4' energy: -189.348 flat angles P-C4'-P energy: -122.357 tors. eta vs tors. theta energy: -245.436 Dist. restrs. and SS energy: 4.203 (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: 318 Temperature: 1.150000 Total energy: -2618.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.527654 (E_RNA) where: Base-Base interactions energy: -1838.175 where: short stacking energy: -739.942 Base-Backbone interact. energy: -0.592 local terms energy: -781.760769 where: bonds (distance) C4'-P energy: -119.859 bonds (distance) P-C4' energy: -154.692 flat angles C4'-P-C4' energy: -174.785 flat angles P-C4'-P energy: -122.063 tors. eta vs tors. theta energy: -210.361 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2506.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.656007 (E_RNA) where: Base-Base interactions energy: -1685.532 where: short stacking energy: -717.967 Base-Backbone interact. energy: 2.249 local terms energy: -830.373433 where: bonds (distance) C4'-P energy: -143.730 bonds (distance) P-C4' energy: -163.054 flat angles C4'-P-C4' energy: -176.982 flat angles P-C4'-P energy: -128.147 tors. eta vs tors. theta energy: -218.461 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2308.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.502935 (E_RNA) where: Base-Base interactions energy: -1597.423 where: short stacking energy: -641.171 Base-Backbone interact. energy: -0.629 local terms energy: -719.451452 where: bonds (distance) C4'-P energy: -136.137 bonds (distance) P-C4' energy: -136.258 flat angles C4'-P-C4' energy: -164.884 flat angles P-C4'-P energy: -105.515 tors. eta vs tors. theta energy: -176.657 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2075.046587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.046587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.338824 (E_RNA) where: Base-Base interactions energy: -1387.902 where: short stacking energy: -561.595 Base-Backbone interact. energy: 1.177 local terms energy: -708.614539 where: bonds (distance) C4'-P energy: -131.548 bonds (distance) P-C4' energy: -160.704 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -123.705 tors. eta vs tors. theta energy: -146.928 Dist. restrs. and SS energy: 20.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1880.782685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.782685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.822078 (E_RNA) where: Base-Base interactions energy: -1270.685 where: short stacking energy: -523.409 Base-Backbone interact. energy: -1.439 local terms energy: -639.697765 where: bonds (distance) C4'-P energy: -125.183 bonds (distance) P-C4' energy: -150.332 flat angles C4'-P-C4' energy: -163.748 flat angles P-C4'-P energy: -63.248 tors. eta vs tors. theta energy: -137.186 Dist. restrs. and SS energy: 31.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -3233.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.839099 (E_RNA) where: Base-Base interactions energy: -2249.962 where: short stacking energy: -895.757 Base-Backbone interact. energy: -2.501 local terms energy: -983.375915 where: bonds (distance) C4'-P energy: -169.446 bonds (distance) P-C4' energy: -187.239 flat angles C4'-P-C4' energy: -210.721 flat angles P-C4'-P energy: -127.310 tors. eta vs tors. theta energy: -288.660 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -3155.981799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.981799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.088369 (E_RNA) where: Base-Base interactions energy: -2178.472 where: short stacking energy: -911.900 Base-Backbone interact. energy: -3.312 local terms energy: -978.304374 where: bonds (distance) C4'-P energy: -180.352 bonds (distance) P-C4' energy: -177.282 flat angles C4'-P-C4' energy: -198.523 flat angles P-C4'-P energy: -128.891 tors. eta vs tors. theta energy: -293.257 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2992.675134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.675134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.076197 (E_RNA) where: Base-Base interactions energy: -2064.217 where: short stacking energy: -828.019 Base-Backbone interact. energy: -5.578 local terms energy: -927.281366 where: bonds (distance) C4'-P energy: -166.086 bonds (distance) P-C4' energy: -174.458 flat angles C4'-P-C4' energy: -196.462 flat angles P-C4'-P energy: -130.258 tors. eta vs tors. theta energy: -260.018 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2936.104650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.104650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.589077 (E_RNA) where: Base-Base interactions energy: -2027.429 where: short stacking energy: -852.538 Base-Backbone interact. energy: -0.808 local terms energy: -913.351770 where: bonds (distance) C4'-P energy: -156.884 bonds (distance) P-C4' energy: -167.358 flat angles C4'-P-C4' energy: -206.351 flat angles P-C4'-P energy: -125.917 tors. eta vs tors. theta energy: -256.842 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2725.383320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.383320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.543053 (E_RNA) where: Base-Base interactions energy: -1870.385 where: short stacking energy: -797.335 Base-Backbone interact. energy: 1.625 local terms energy: -859.783484 where: bonds (distance) C4'-P energy: -160.538 bonds (distance) P-C4' energy: -164.349 flat angles C4'-P-C4' energy: -187.226 flat angles P-C4'-P energy: -110.772 tors. eta vs tors. theta energy: -236.899 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2598.368702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.368702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.293687 (E_RNA) where: Base-Base interactions energy: -1813.039 where: short stacking energy: -726.017 Base-Backbone interact. energy: 1.144 local terms energy: -790.398921 where: bonds (distance) C4'-P energy: -134.830 bonds (distance) P-C4' energy: -143.116 flat angles C4'-P-C4' energy: -170.011 flat angles P-C4'-P energy: -125.070 tors. eta vs tors. theta energy: -217.372 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2525.920656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.920656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.307620 (E_RNA) where: Base-Base interactions energy: -1719.872 where: short stacking energy: -701.276 Base-Backbone interact. energy: 3.274 local terms energy: -815.710260 where: bonds (distance) C4'-P energy: -156.998 bonds (distance) P-C4' energy: -147.941 flat angles C4'-P-C4' energy: -179.867 flat angles P-C4'-P energy: -108.646 tors. eta vs tors. theta energy: -222.258 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2306.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.687052 (E_RNA) where: Base-Base interactions energy: -1577.471 where: short stacking energy: -632.082 Base-Backbone interact. energy: -0.325 local terms energy: -735.891161 where: bonds (distance) C4'-P energy: -143.661 bonds (distance) P-C4' energy: -126.820 flat angles C4'-P-C4' energy: -160.901 flat angles P-C4'-P energy: -99.861 tors. eta vs tors. theta energy: -204.647 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2071.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.950925 (E_RNA) where: Base-Base interactions energy: -1415.460 where: short stacking energy: -566.404 Base-Backbone interact. energy: 0.761 local terms energy: -677.251859 where: bonds (distance) C4'-P energy: -141.155 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -148.458 flat angles P-C4'-P energy: -109.031 tors. eta vs tors. theta energy: -149.245 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1909.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.108674 (E_RNA) where: Base-Base interactions energy: -1314.565 where: short stacking energy: -540.107 Base-Backbone interact. energy: 0.732 local terms energy: -626.275131 where: bonds (distance) C4'-P energy: -110.671 bonds (distance) P-C4' energy: -138.237 flat angles C4'-P-C4' energy: -134.148 flat angles P-C4'-P energy: -98.495 tors. eta vs tors. theta energy: -144.725 Dist. restrs. and SS energy: 30.839 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -3256.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.914227 (E_RNA) where: Base-Base interactions energy: -2264.432 where: short stacking energy: -939.446 Base-Backbone interact. energy: -2.323 local terms energy: -994.158934 where: bonds (distance) C4'-P energy: -180.935 bonds (distance) P-C4' energy: -167.552 flat angles C4'-P-C4' energy: -215.987 flat angles P-C4'-P energy: -135.159 tors. eta vs tors. theta energy: -294.525 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -3210.550855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.550855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.823173 (E_RNA) where: Base-Base interactions energy: -2236.039 where: short stacking energy: -952.836 Base-Backbone interact. energy: -1.545 local terms energy: -976.239637 where: bonds (distance) C4'-P energy: -159.326 bonds (distance) P-C4' energy: -160.117 flat angles C4'-P-C4' energy: -219.124 flat angles P-C4'-P energy: -139.897 tors. eta vs tors. theta energy: -297.776 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2982.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.214016 (E_RNA) where: Base-Base interactions energy: -2064.936 where: short stacking energy: -859.667 Base-Backbone interact. energy: -6.862 local terms energy: -914.415391 where: bonds (distance) C4'-P energy: -175.435 bonds (distance) P-C4' energy: -165.713 flat angles C4'-P-C4' energy: -184.190 flat angles P-C4'-P energy: -115.372 tors. eta vs tors. theta energy: -273.705 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2917.004503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.004503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.430759 (E_RNA) where: Base-Base interactions energy: -2024.609 where: short stacking energy: -828.929 Base-Backbone interact. energy: -1.608 local terms energy: -896.214152 where: bonds (distance) C4'-P energy: -149.604 bonds (distance) P-C4' energy: -166.931 flat angles C4'-P-C4' energy: -185.552 flat angles P-C4'-P energy: -132.440 tors. eta vs tors. theta energy: -261.687 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2717.920052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.920052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.149172 (E_RNA) where: Base-Base interactions energy: -1844.224 where: short stacking energy: -752.077 Base-Backbone interact. energy: 1.986 local terms energy: -878.910812 where: bonds (distance) C4'-P energy: -147.550 bonds (distance) P-C4' energy: -179.011 flat angles C4'-P-C4' energy: -174.496 flat angles P-C4'-P energy: -134.590 tors. eta vs tors. theta energy: -243.264 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2652.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.562813 (E_RNA) where: Base-Base interactions energy: -1825.341 where: short stacking energy: -744.260 Base-Backbone interact. energy: -3.112 local terms energy: -829.109779 where: bonds (distance) C4'-P energy: -148.517 bonds (distance) P-C4' energy: -159.131 flat angles C4'-P-C4' energy: -173.959 flat angles P-C4'-P energy: -125.407 tors. eta vs tors. theta energy: -222.096 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2478.844685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.844685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.179728 (E_RNA) where: Base-Base interactions energy: -1726.300 where: short stacking energy: -708.242 Base-Backbone interact. energy: -1.074 local terms energy: -755.806033 where: bonds (distance) C4'-P energy: -140.624 bonds (distance) P-C4' energy: -153.540 flat angles C4'-P-C4' energy: -183.798 flat angles P-C4'-P energy: -75.945 tors. eta vs tors. theta energy: -201.899 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2362.933637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.933637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.860580 (E_RNA) where: Base-Base interactions energy: -1628.284 where: short stacking energy: -673.005 Base-Backbone interact. energy: -1.694 local terms energy: -737.882460 where: bonds (distance) C4'-P energy: -144.382 bonds (distance) P-C4' energy: -144.320 flat angles C4'-P-C4' energy: -165.633 flat angles P-C4'-P energy: -89.481 tors. eta vs tors. theta energy: -194.067 Dist. restrs. and SS energy: 4.927 (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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2143.734250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.734250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.477329 (E_RNA) where: Base-Base interactions energy: -1467.787 where: short stacking energy: -583.791 Base-Backbone interact. energy: -3.796 local terms energy: -682.893947 where: bonds (distance) C4'-P energy: -143.831 bonds (distance) P-C4' energy: -142.146 flat angles C4'-P-C4' energy: -130.778 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -163.747 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1919.539446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.539446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.307554 (E_RNA) where: Base-Base interactions energy: -1314.402 where: short stacking energy: -519.919 Base-Backbone interact. energy: -0.460 local terms energy: -638.445003 where: bonds (distance) C4'-P energy: -119.064 bonds (distance) P-C4' energy: -130.278 flat angles C4'-P-C4' energy: -148.402 flat angles P-C4'-P energy: -87.768 tors. eta vs tors. theta energy: -152.934 Dist. restrs. and SS energy: 33.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -3220.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3220.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.032459 (E_RNA) where: Base-Base interactions energy: -2249.369 where: short stacking energy: -925.250 Base-Backbone interact. energy: 1.390 local terms energy: -978.053685 where: bonds (distance) C4'-P energy: -189.372 bonds (distance) P-C4' energy: -171.658 flat angles C4'-P-C4' energy: -209.702 flat angles P-C4'-P energy: -128.051 tors. eta vs tors. theta energy: -279.271 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -3169.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.420046 (E_RNA) where: Base-Base interactions energy: -2171.686 where: short stacking energy: -901.947 Base-Backbone interact. energy: -3.397 local terms energy: -998.337319 where: bonds (distance) C4'-P energy: -182.587 bonds (distance) P-C4' energy: -179.719 flat angles C4'-P-C4' energy: -202.051 flat angles P-C4'-P energy: -140.577 tors. eta vs tors. theta energy: -293.404 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -3027.780631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.780631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.684848 (E_RNA) where: Base-Base interactions energy: -2105.398 where: short stacking energy: -873.455 Base-Backbone interact. energy: -6.067 local terms energy: -921.219802 where: bonds (distance) C4'-P energy: -158.716 bonds (distance) P-C4' energy: -174.366 flat angles C4'-P-C4' energy: -201.387 flat angles P-C4'-P energy: -120.881 tors. eta vs tors. theta energy: -265.869 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2915.783901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.783901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.875064 (E_RNA) where: Base-Base interactions energy: -1993.198 where: short stacking energy: -806.433 Base-Backbone interact. energy: -1.573 local terms energy: -925.103367 where: bonds (distance) C4'-P energy: -161.776 bonds (distance) P-C4' energy: -171.688 flat angles C4'-P-C4' energy: -196.518 flat angles P-C4'-P energy: -140.502 tors. eta vs tors. theta energy: -254.618 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2657.896262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.896262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.038771 (E_RNA) where: Base-Base interactions energy: -1820.937 where: short stacking energy: -731.479 Base-Backbone interact. energy: 1.719 local terms energy: -843.820590 where: bonds (distance) C4'-P energy: -156.219 bonds (distance) P-C4' energy: -163.967 flat angles C4'-P-C4' energy: -198.338 flat angles P-C4'-P energy: -98.648 tors. eta vs tors. theta energy: -226.648 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2660.400599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.400599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.413644 (E_RNA) where: Base-Base interactions energy: -1799.787 where: short stacking energy: -710.767 Base-Backbone interact. energy: 0.496 local terms energy: -865.122561 where: bonds (distance) C4'-P energy: -155.504 bonds (distance) P-C4' energy: -187.751 flat angles C4'-P-C4' energy: -188.184 flat angles P-C4'-P energy: -109.527 tors. eta vs tors. theta energy: -224.156 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2511.538274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.538274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.086165 (E_RNA) where: Base-Base interactions energy: -1749.243 where: short stacking energy: -707.492 Base-Backbone interact. energy: -3.862 local terms energy: -764.980443 where: bonds (distance) C4'-P energy: -155.349 bonds (distance) P-C4' energy: -137.135 flat angles C4'-P-C4' energy: -156.528 flat angles P-C4'-P energy: -99.284 tors. eta vs tors. theta energy: -216.685 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2338.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.405483 (E_RNA) where: Base-Base interactions energy: -1635.146 where: short stacking energy: -631.199 Base-Backbone interact. energy: -1.717 local terms energy: -712.542481 where: bonds (distance) C4'-P energy: -115.821 bonds (distance) P-C4' energy: -146.631 flat angles C4'-P-C4' energy: -188.384 flat angles P-C4'-P energy: -93.320 tors. eta vs tors. theta energy: -168.386 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2139.814528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.814528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.260954 (E_RNA) where: Base-Base interactions energy: -1470.790 where: short stacking energy: -592.458 Base-Backbone interact. energy: -1.897 local terms energy: -685.574331 where: bonds (distance) C4'-P energy: -127.379 bonds (distance) P-C4' energy: -119.680 flat angles C4'-P-C4' energy: -178.049 flat angles P-C4'-P energy: -111.031 tors. eta vs tors. theta energy: -149.435 Dist. restrs. and SS energy: 18.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1899.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.657801 (E_RNA) where: Base-Base interactions energy: -1256.960 where: short stacking energy: -508.002 Base-Backbone interact. energy: -0.574 local terms energy: -671.124086 where: bonds (distance) C4'-P energy: -130.448 bonds (distance) P-C4' energy: -148.665 flat angles C4'-P-C4' energy: -170.541 flat angles P-C4'-P energy: -79.904 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: 29.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -3250.315003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.031659 (E_RNA) where: Base-Base interactions energy: -2258.055 where: short stacking energy: -911.331 Base-Backbone interact. energy: 4.531 local terms energy: -1001.507497 where: bonds (distance) C4'-P energy: -191.031 bonds (distance) P-C4' energy: -187.202 flat angles C4'-P-C4' energy: -198.585 flat angles P-C4'-P energy: -143.303 tors. eta vs tors. theta energy: -281.386 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -3164.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.394571 (E_RNA) where: Base-Base interactions energy: -2177.030 where: short stacking energy: -892.540 Base-Backbone interact. energy: -5.554 local terms energy: -985.810248 where: bonds (distance) C4'-P energy: -171.124 bonds (distance) P-C4' energy: -178.096 flat angles C4'-P-C4' energy: -216.187 flat angles P-C4'-P energy: -128.881 tors. eta vs tors. theta energy: -291.522 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -3051.405334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.405334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.063225 (E_RNA) where: Base-Base interactions energy: -2086.318 where: short stacking energy: -836.027 Base-Backbone interact. energy: -4.483 local terms energy: -965.262037 where: bonds (distance) C4'-P energy: -157.951 bonds (distance) P-C4' energy: -184.695 flat angles C4'-P-C4' energy: -207.748 flat angles P-C4'-P energy: -139.915 tors. eta vs tors. theta energy: -274.954 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2906.542794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.542794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.162599 (E_RNA) where: Base-Base interactions energy: -1991.951 where: short stacking energy: -813.178 Base-Backbone interact. energy: -3.239 local terms energy: -916.973032 where: bonds (distance) C4'-P energy: -173.113 bonds (distance) P-C4' energy: -158.503 flat angles C4'-P-C4' energy: -204.177 flat angles P-C4'-P energy: -132.420 tors. eta vs tors. theta energy: -248.759 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2738.327532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.327532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.352357 (E_RNA) where: Base-Base interactions energy: -1869.687 where: short stacking energy: -735.729 Base-Backbone interact. energy: -3.351 local terms energy: -870.313455 where: bonds (distance) C4'-P energy: -161.288 bonds (distance) P-C4' energy: -171.508 flat angles C4'-P-C4' energy: -188.757 flat angles P-C4'-P energy: -123.180 tors. eta vs tors. theta energy: -225.580 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2611.780138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.791891 (E_RNA) where: Base-Base interactions energy: -1797.501 where: short stacking energy: -756.731 Base-Backbone interact. energy: -6.430 local terms energy: -811.860888 where: bonds (distance) C4'-P energy: -145.034 bonds (distance) P-C4' energy: -152.534 flat angles C4'-P-C4' energy: -168.541 flat angles P-C4'-P energy: -121.515 tors. eta vs tors. theta energy: -224.236 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2468.841272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.841272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.772614 (E_RNA) where: Base-Base interactions energy: -1680.335 where: short stacking energy: -653.103 Base-Backbone interact. energy: 0.547 local terms energy: -793.984497 where: bonds (distance) C4'-P energy: -153.587 bonds (distance) P-C4' energy: -159.154 flat angles C4'-P-C4' energy: -176.450 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -208.279 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2308.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.052053 (E_RNA) where: Base-Base interactions energy: -1568.257 where: short stacking energy: -618.456 Base-Backbone interact. energy: 0.913 local terms energy: -751.707782 where: bonds (distance) C4'-P energy: -148.320 bonds (distance) P-C4' energy: -157.135 flat angles C4'-P-C4' energy: -168.962 flat angles P-C4'-P energy: -93.816 tors. eta vs tors. theta energy: -183.476 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2108.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.387589 (E_RNA) where: Base-Base interactions energy: -1454.322 where: short stacking energy: -573.952 Base-Backbone interact. energy: -0.603 local terms energy: -666.462346 where: bonds (distance) C4'-P energy: -123.085 bonds (distance) P-C4' energy: -151.460 flat angles C4'-P-C4' energy: -158.694 flat angles P-C4'-P energy: -77.865 tors. eta vs tors. theta energy: -155.359 Dist. restrs. and SS energy: 13.245 (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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1979.345828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.260928 (E_RNA) where: Base-Base interactions energy: -1321.097 where: short stacking energy: -521.712 Base-Backbone interact. energy: 1.964 local terms energy: -678.128347 where: bonds (distance) C4'-P energy: -171.775 bonds (distance) P-C4' energy: -151.624 flat angles C4'-P-C4' energy: -132.446 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -127.852 Dist. restrs. and SS energy: 17.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3269.421197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3269.421197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3273.746208 (E_RNA) where: Base-Base interactions energy: -2296.018 where: short stacking energy: -914.378 Base-Backbone interact. energy: -2.870 local terms energy: -974.858103 where: bonds (distance) C4'-P energy: -179.678 bonds (distance) P-C4' energy: -175.423 flat angles C4'-P-C4' energy: -200.024 flat angles P-C4'-P energy: -121.889 tors. eta vs tors. theta energy: -297.843 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -3151.732224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.732224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.704709 (E_RNA) where: Base-Base interactions energy: -2220.609 where: short stacking energy: -900.542 Base-Backbone interact. energy: -1.498 local terms energy: -933.597764 where: bonds (distance) C4'-P energy: -153.756 bonds (distance) P-C4' energy: -164.634 flat angles C4'-P-C4' energy: -198.211 flat angles P-C4'-P energy: -131.950 tors. eta vs tors. theta energy: -285.046 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -3030.640199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.640199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.718703 (E_RNA) where: Base-Base interactions energy: -2071.509 where: short stacking energy: -838.801 Base-Backbone interact. energy: -5.115 local terms energy: -959.094968 where: bonds (distance) C4'-P energy: -166.814 bonds (distance) P-C4' energy: -180.468 flat angles C4'-P-C4' energy: -205.874 flat angles P-C4'-P energy: -136.691 tors. eta vs tors. theta energy: -269.249 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2898.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.324321 (E_RNA) where: Base-Base interactions energy: -1994.495 where: short stacking energy: -787.825 Base-Backbone interact. energy: -3.765 local terms energy: -905.064115 where: bonds (distance) C4'-P energy: -139.060 bonds (distance) P-C4' energy: -177.336 flat angles C4'-P-C4' energy: -207.058 flat angles P-C4'-P energy: -135.647 tors. eta vs tors. theta energy: -245.963 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2775.364567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.364567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.850550 (E_RNA) where: Base-Base interactions energy: -1927.763 where: short stacking energy: -772.698 Base-Backbone interact. energy: -4.695 local terms energy: -846.392667 where: bonds (distance) C4'-P energy: -153.595 bonds (distance) P-C4' energy: -158.015 flat angles C4'-P-C4' energy: -182.814 flat angles P-C4'-P energy: -113.694 tors. eta vs tors. theta energy: -238.275 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2710.368325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.368325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.921796 (E_RNA) where: Base-Base interactions energy: -1869.531 where: short stacking energy: -756.746 Base-Backbone interact. energy: -1.932 local terms energy: -842.459149 where: bonds (distance) C4'-P energy: -143.221 bonds (distance) P-C4' energy: -151.915 flat angles C4'-P-C4' energy: -197.522 flat angles P-C4'-P energy: -112.226 tors. eta vs tors. theta energy: -237.574 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2408.711615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.711615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.301740 (E_RNA) where: Base-Base interactions energy: -1636.607 where: short stacking energy: -662.198 Base-Backbone interact. energy: -2.833 local terms energy: -776.861566 where: bonds (distance) C4'-P energy: -156.850 bonds (distance) P-C4' energy: -172.072 flat angles C4'-P-C4' energy: -158.848 flat angles P-C4'-P energy: -94.996 tors. eta vs tors. theta energy: -194.096 Dist. restrs. and SS energy: 7.590 (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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2296.290636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.290636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.266663 (E_RNA) where: Base-Base interactions energy: -1584.028 where: short stacking energy: -664.187 Base-Backbone interact. energy: 2.222 local terms energy: -720.460624 where: bonds (distance) C4'-P energy: -136.182 bonds (distance) P-C4' energy: -158.997 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -193.238 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2090.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.340789 (E_RNA) where: Base-Base interactions energy: -1422.227 where: short stacking energy: -567.214 Base-Backbone interact. energy: -3.809 local terms energy: -691.304074 where: bonds (distance) C4'-P energy: -128.305 bonds (distance) P-C4' energy: -143.473 flat angles C4'-P-C4' energy: -172.334 flat angles P-C4'-P energy: -85.237 tors. eta vs tors. theta energy: -161.956 Dist. restrs. and SS energy: 26.922 (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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1970.454234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.454234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.436872 (E_RNA) where: Base-Base interactions energy: -1371.124 where: short stacking energy: -535.314 Base-Backbone interact. energy: 3.781 local terms energy: -625.093295 where: bonds (distance) C4'-P energy: -131.771 bonds (distance) P-C4' energy: -126.863 flat angles C4'-P-C4' energy: -164.483 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -142.727 Dist. restrs. and SS energy: 21.983 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3254.594061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3254.594061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.165388 (E_RNA) where: Base-Base interactions energy: -2266.940 where: short stacking energy: -889.403 Base-Backbone interact. energy: -0.749 local terms energy: -990.476604 where: bonds (distance) C4'-P energy: -186.829 bonds (distance) P-C4' energy: -191.511 flat angles C4'-P-C4' energy: -216.149 flat angles P-C4'-P energy: -122.356 tors. eta vs tors. theta energy: -273.632 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -3155.103866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.103866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.985217 (E_RNA) where: Base-Base interactions energy: -2205.870 where: short stacking energy: -903.026 Base-Backbone interact. energy: 8.254 local terms energy: -964.369324 where: bonds (distance) C4'-P energy: -178.867 bonds (distance) P-C4' energy: -173.803 flat angles C4'-P-C4' energy: -191.992 flat angles P-C4'-P energy: -126.168 tors. eta vs tors. theta energy: -293.540 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -3014.205876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.205876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.215451 (E_RNA) where: Base-Base interactions energy: -2078.025 where: short stacking energy: -838.102 Base-Backbone interact. energy: -2.523 local terms energy: -943.667418 where: bonds (distance) C4'-P energy: -174.904 bonds (distance) P-C4' energy: -169.093 flat angles C4'-P-C4' energy: -199.169 flat angles P-C4'-P energy: -135.243 tors. eta vs tors. theta energy: -265.258 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2966.368475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.055522 (E_RNA) where: Base-Base interactions energy: -2054.224 where: short stacking energy: -853.901 Base-Backbone interact. energy: -4.106 local terms energy: -911.725332 where: bonds (distance) C4'-P energy: -158.863 bonds (distance) P-C4' energy: -162.453 flat angles C4'-P-C4' energy: -186.456 flat angles P-C4'-P energy: -141.042 tors. eta vs tors. theta energy: -262.911 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2809.324809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.324809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.155885 (E_RNA) where: Base-Base interactions energy: -1931.055 where: short stacking energy: -818.039 Base-Backbone interact. energy: -0.923 local terms energy: -881.178587 where: bonds (distance) C4'-P energy: -163.568 bonds (distance) P-C4' energy: -179.448 flat angles C4'-P-C4' energy: -184.664 flat angles P-C4'-P energy: -102.322 tors. eta vs tors. theta energy: -251.176 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2651.411046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.411046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.513310 (E_RNA) where: Base-Base interactions energy: -1807.962 where: short stacking energy: -723.580 Base-Backbone interact. energy: -2.472 local terms energy: -849.078534 where: bonds (distance) C4'-P energy: -173.163 bonds (distance) P-C4' energy: -157.733 flat angles C4'-P-C4' energy: -173.769 flat angles P-C4'-P energy: -119.833 tors. eta vs tors. theta energy: -224.581 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2466.720992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.720992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.183009 (E_RNA) where: Base-Base interactions energy: -1690.461 where: short stacking energy: -675.733 Base-Backbone interact. energy: -0.292 local terms energy: -786.430237 where: bonds (distance) C4'-P energy: -149.822 bonds (distance) P-C4' energy: -156.684 flat angles C4'-P-C4' energy: -161.950 flat angles P-C4'-P energy: -108.487 tors. eta vs tors. theta energy: -209.488 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2313.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.101963 (E_RNA) where: Base-Base interactions energy: -1588.126 where: short stacking energy: -635.385 Base-Backbone interact. energy: -0.859 local terms energy: -735.117234 where: bonds (distance) C4'-P energy: -147.866 bonds (distance) P-C4' energy: -145.753 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -111.895 tors. eta vs tors. theta energy: -184.910 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2119.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.584269 (E_RNA) where: Base-Base interactions energy: -1460.296 where: short stacking energy: -561.854 Base-Backbone interact. energy: -2.404 local terms energy: -674.884335 where: bonds (distance) C4'-P energy: -140.989 bonds (distance) P-C4' energy: -148.091 flat angles C4'-P-C4' energy: -144.883 flat angles P-C4'-P energy: -88.639 tors. eta vs tors. theta energy: -152.283 Dist. restrs. and SS energy: 18.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1970.791933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.791933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.307038 (E_RNA) where: Base-Base interactions energy: -1319.609 where: short stacking energy: -544.714 Base-Backbone interact. energy: -0.548 local terms energy: -677.150322 where: bonds (distance) C4'-P energy: -124.338 bonds (distance) P-C4' energy: -154.327 flat angles C4'-P-C4' energy: -171.523 flat angles P-C4'-P energy: -86.631 tors. eta vs tors. theta energy: -140.331 Dist. restrs. and SS energy: 26.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3229.184821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3229.184821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.862404 (E_RNA) where: Base-Base interactions energy: -2257.349 where: short stacking energy: -895.026 Base-Backbone interact. energy: -0.065 local terms energy: -974.448445 where: bonds (distance) C4'-P energy: -182.352 bonds (distance) P-C4' energy: -180.937 flat angles C4'-P-C4' energy: -199.997 flat angles P-C4'-P energy: -131.848 tors. eta vs tors. theta energy: -279.313 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -3193.442674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.442674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.195670 (E_RNA) where: Base-Base interactions energy: -2218.088 where: short stacking energy: -914.582 Base-Backbone interact. energy: -2.827 local terms energy: -980.280833 where: bonds (distance) C4'-P energy: -170.864 bonds (distance) P-C4' energy: -176.072 flat angles C4'-P-C4' energy: -204.891 flat angles P-C4'-P energy: -137.293 tors. eta vs tors. theta energy: -291.161 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -3002.374323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.374323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.613272 (E_RNA) where: Base-Base interactions energy: -2063.867 where: short stacking energy: -815.390 Base-Backbone interact. energy: -3.519 local terms energy: -939.227511 where: bonds (distance) C4'-P energy: -180.429 bonds (distance) P-C4' energy: -152.578 flat angles C4'-P-C4' energy: -207.279 flat angles P-C4'-P energy: -127.439 tors. eta vs tors. theta energy: -271.502 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2968.139606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.139606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.771808 (E_RNA) where: Base-Base interactions energy: -2042.369 where: short stacking energy: -831.607 Base-Backbone interact. energy: 0.654 local terms energy: -929.057154 where: bonds (distance) C4'-P energy: -178.542 bonds (distance) P-C4' energy: -170.239 flat angles C4'-P-C4' energy: -206.650 flat angles P-C4'-P energy: -122.057 tors. eta vs tors. theta energy: -251.569 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2730.120467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.120467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.240397 (E_RNA) where: Base-Base interactions energy: -1891.603 where: short stacking energy: -773.142 Base-Backbone interact. energy: -4.303 local terms energy: -843.334978 where: bonds (distance) C4'-P energy: -157.346 bonds (distance) P-C4' energy: -164.878 flat angles C4'-P-C4' energy: -169.375 flat angles P-C4'-P energy: -127.973 tors. eta vs tors. theta energy: -223.763 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2669.277608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.277608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.438346 (E_RNA) where: Base-Base interactions energy: -1833.410 where: short stacking energy: -716.987 Base-Backbone interact. energy: 5.732 local terms energy: -844.760792 where: bonds (distance) C4'-P energy: -163.373 bonds (distance) P-C4' energy: -153.425 flat angles C4'-P-C4' energy: -173.295 flat angles P-C4'-P energy: -124.973 tors. eta vs tors. theta energy: -229.696 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2407.919940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.919940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.262136 (E_RNA) where: Base-Base interactions energy: -1636.777 where: short stacking energy: -692.507 Base-Backbone interact. energy: -1.148 local terms energy: -777.337907 where: bonds (distance) C4'-P energy: -144.271 bonds (distance) P-C4' energy: -146.756 flat angles C4'-P-C4' energy: -178.534 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -206.015 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2341.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.366545 (E_RNA) where: Base-Base interactions energy: -1598.615 where: short stacking energy: -652.396 Base-Backbone interact. energy: 7.151 local terms energy: -757.902973 where: bonds (distance) C4'-P energy: -157.213 bonds (distance) P-C4' energy: -149.972 flat angles C4'-P-C4' energy: -147.118 flat angles P-C4'-P energy: -110.909 tors. eta vs tors. theta energy: -192.691 Dist. restrs. and SS energy: 8.076 (S_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: 325 Temperature: 1.300000 Total energy: -2153.041279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.041279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.180147 (E_RNA) where: Base-Base interactions energy: -1426.553 where: short stacking energy: -580.237 Base-Backbone interact. energy: -3.383 local terms energy: -746.243484 where: bonds (distance) C4'-P energy: -147.901 bonds (distance) P-C4' energy: -147.422 flat angles C4'-P-C4' energy: -164.391 flat angles P-C4'-P energy: -119.913 tors. eta vs tors. theta energy: -166.616 Dist. restrs. and SS energy: 23.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2003.958921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.958921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.199792 (E_RNA) where: Base-Base interactions energy: -1339.272 where: short stacking energy: -559.627 Base-Backbone interact. energy: -0.125 local terms energy: -688.802399 where: bonds (distance) C4'-P energy: -143.849 bonds (distance) P-C4' energy: -150.310 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -90.785 tors. eta vs tors. theta energy: -145.046 Dist. restrs. and SS energy: 24.241 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3210.618546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.618546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.259789 (E_RNA) where: Base-Base interactions energy: -2219.448 where: short stacking energy: -894.103 Base-Backbone interact. energy: -1.021 local terms energy: -992.791093 where: bonds (distance) C4'-P energy: -189.300 bonds (distance) P-C4' energy: -173.798 flat angles C4'-P-C4' energy: -202.150 flat angles P-C4'-P energy: -143.519 tors. eta vs tors. theta energy: -284.024 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -3207.096393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.096393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.520100 (E_RNA) where: Base-Base interactions energy: -2233.720 where: short stacking energy: -924.105 Base-Backbone interact. energy: -4.236 local terms energy: -972.563643 where: bonds (distance) C4'-P energy: -151.028 bonds (distance) P-C4' energy: -177.159 flat angles C4'-P-C4' energy: -204.980 flat angles P-C4'-P energy: -140.107 tors. eta vs tors. theta energy: -299.290 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -3030.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.549424 (E_RNA) where: Base-Base interactions energy: -2080.343 where: short stacking energy: -844.960 Base-Backbone interact. energy: -2.176 local terms energy: -951.030329 where: bonds (distance) C4'-P energy: -171.884 bonds (distance) P-C4' energy: -179.642 flat angles C4'-P-C4' energy: -201.426 flat angles P-C4'-P energy: -123.508 tors. eta vs tors. theta energy: -274.569 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2931.040447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.040447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.319477 (E_RNA) where: Base-Base interactions energy: -1990.714 where: short stacking energy: -815.010 Base-Backbone interact. energy: -4.419 local terms energy: -938.186609 where: bonds (distance) C4'-P energy: -179.795 bonds (distance) P-C4' energy: -178.180 flat angles C4'-P-C4' energy: -192.411 flat angles P-C4'-P energy: -131.022 tors. eta vs tors. theta energy: -256.779 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2719.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.428107 (E_RNA) where: Base-Base interactions energy: -1870.139 where: short stacking energy: -775.586 Base-Backbone interact. energy: -2.641 local terms energy: -850.648411 where: bonds (distance) C4'-P energy: -152.008 bonds (distance) P-C4' energy: -165.675 flat angles C4'-P-C4' energy: -182.680 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -232.296 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2629.315259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.315259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.276810 (E_RNA) where: Base-Base interactions energy: -1830.676 where: short stacking energy: -756.925 Base-Backbone interact. energy: -3.784 local terms energy: -798.816406 where: bonds (distance) C4'-P energy: -115.541 bonds (distance) P-C4' energy: -156.722 flat angles C4'-P-C4' energy: -189.106 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -234.845 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2410.409115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.409115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.914540 (E_RNA) where: Base-Base interactions energy: -1623.772 where: short stacking energy: -665.846 Base-Backbone interact. energy: -0.819 local terms energy: -793.322762 where: bonds (distance) C4'-P energy: -148.269 bonds (distance) P-C4' energy: -167.041 flat angles C4'-P-C4' energy: -167.986 flat angles P-C4'-P energy: -109.658 tors. eta vs tors. theta energy: -200.370 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2347.606471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.606471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.381536 (E_RNA) where: Base-Base interactions energy: -1577.698 where: short stacking energy: -637.062 Base-Backbone interact. energy: 1.786 local terms energy: -778.469230 where: bonds (distance) C4'-P energy: -166.085 bonds (distance) P-C4' energy: -141.721 flat angles C4'-P-C4' energy: -162.917 flat angles P-C4'-P energy: -104.843 tors. eta vs tors. theta energy: -202.903 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2057.578711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.578711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.413152 (E_RNA) where: Base-Base interactions energy: -1376.778 where: short stacking energy: -546.780 Base-Backbone interact. energy: -3.215 local terms energy: -697.420545 where: bonds (distance) C4'-P energy: -131.590 bonds (distance) P-C4' energy: -157.759 flat angles C4'-P-C4' energy: -135.003 flat angles P-C4'-P energy: -105.467 tors. eta vs tors. theta energy: -167.601 Dist. restrs. and SS energy: 19.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2061.707873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.707873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.636258 (E_RNA) where: Base-Base interactions energy: -1404.466 where: short stacking energy: -546.762 Base-Backbone interact. energy: -3.154 local terms energy: -678.015727 where: bonds (distance) C4'-P energy: -152.342 bonds (distance) P-C4' energy: -120.568 flat angles C4'-P-C4' energy: -150.484 flat angles P-C4'-P energy: -103.399 tors. eta vs tors. theta energy: -151.222 Dist. restrs. and SS energy: 23.928 (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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -3267.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.976687 (E_RNA) where: Base-Base interactions energy: -2263.170 where: short stacking energy: -916.627 Base-Backbone interact. energy: 0.103 local terms energy: -1008.910076 where: bonds (distance) C4'-P energy: -181.966 bonds (distance) P-C4' energy: -193.200 flat angles C4'-P-C4' energy: -216.672 flat angles P-C4'-P energy: -122.872 tors. eta vs tors. theta energy: -294.199 Dist. restrs. and SS energy: 4.472 (S_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: 327 Temperature: 0.950000 Total energy: -3242.461492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.461492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3245.797863 (E_RNA) where: Base-Base interactions energy: -2263.248 where: short stacking energy: -951.463 Base-Backbone interact. energy: -2.281 local terms energy: -980.269454 where: bonds (distance) C4'-P energy: -171.608 bonds (distance) P-C4' energy: -183.332 flat angles C4'-P-C4' energy: -192.440 flat angles P-C4'-P energy: -136.318 tors. eta vs tors. theta energy: -296.571 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -3022.610555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.610555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.694480 (E_RNA) where: Base-Base interactions energy: -2082.143 where: short stacking energy: -845.031 Base-Backbone interact. energy: -6.783 local terms energy: -937.768464 where: bonds (distance) C4'-P energy: -184.336 bonds (distance) P-C4' energy: -179.296 flat angles C4'-P-C4' energy: -185.966 flat angles P-C4'-P energy: -124.657 tors. eta vs tors. theta energy: -263.514 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2955.047261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.047261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.016871 (E_RNA) where: Base-Base interactions energy: -2022.045 where: short stacking energy: -855.399 Base-Backbone interact. energy: -1.121 local terms energy: -937.851480 where: bonds (distance) C4'-P energy: -178.654 bonds (distance) P-C4' energy: -159.828 flat angles C4'-P-C4' energy: -214.031 flat angles P-C4'-P energy: -124.617 tors. eta vs tors. theta energy: -260.721 Dist. restrs. and SS energy: 5.970 (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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2779.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.835869 (E_RNA) where: Base-Base interactions energy: -1908.993 where: short stacking energy: -770.408 Base-Backbone interact. energy: -5.895 local terms energy: -868.947950 where: bonds (distance) C4'-P energy: -154.737 bonds (distance) P-C4' energy: -173.879 flat angles C4'-P-C4' energy: -190.871 flat angles P-C4'-P energy: -122.042 tors. eta vs tors. theta energy: -227.420 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2632.504049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.504049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.730129 (E_RNA) where: Base-Base interactions energy: -1790.016 where: short stacking energy: -745.678 Base-Backbone interact. energy: 0.528 local terms energy: -847.241782 where: bonds (distance) C4'-P energy: -148.010 bonds (distance) P-C4' energy: -157.610 flat angles C4'-P-C4' energy: -191.832 flat angles P-C4'-P energy: -119.520 tors. eta vs tors. theta energy: -230.270 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2429.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.539319 (E_RNA) where: Base-Base interactions energy: -1654.666 where: short stacking energy: -694.856 Base-Backbone interact. energy: -3.701 local terms energy: -783.172402 where: bonds (distance) C4'-P energy: -150.951 bonds (distance) P-C4' energy: -152.906 flat angles C4'-P-C4' energy: -186.289 flat angles P-C4'-P energy: -85.666 tors. eta vs tors. theta energy: -207.361 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2376.888828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.157841 (E_RNA) where: Base-Base interactions energy: -1614.786 where: short stacking energy: -651.933 Base-Backbone interact. energy: 0.765 local terms energy: -767.136532 where: bonds (distance) C4'-P energy: -158.662 bonds (distance) P-C4' energy: -161.028 flat angles C4'-P-C4' energy: -143.400 flat angles P-C4'-P energy: -107.874 tors. eta vs tors. theta energy: -196.172 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2057.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.560470 (E_RNA) where: Base-Base interactions energy: -1394.332 where: short stacking energy: -515.346 Base-Backbone interact. energy: -0.632 local terms energy: -683.596869 where: bonds (distance) C4'-P energy: -150.337 bonds (distance) P-C4' energy: -150.961 flat angles C4'-P-C4' energy: -136.262 flat angles P-C4'-P energy: -93.576 tors. eta vs tors. theta energy: -152.462 Dist. restrs. and SS energy: 20.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2037.591760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.591760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.710255 (E_RNA) where: Base-Base interactions energy: -1383.502 where: short stacking energy: -551.180 Base-Backbone interact. energy: 7.774 local terms energy: -690.982195 where: bonds (distance) C4'-P energy: -151.256 bonds (distance) P-C4' energy: -153.672 flat angles C4'-P-C4' energy: -141.401 flat angles P-C4'-P energy: -93.426 tors. eta vs tors. theta energy: -151.228 Dist. restrs. and SS energy: 29.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -3228.029062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.029062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.258779 (E_RNA) where: Base-Base interactions energy: -2248.747 where: short stacking energy: -896.600 Base-Backbone interact. energy: -4.122 local terms energy: -978.389924 where: bonds (distance) C4'-P energy: -174.049 bonds (distance) P-C4' energy: -170.421 flat angles C4'-P-C4' energy: -216.212 flat angles P-C4'-P energy: -139.626 tors. eta vs tors. theta energy: -278.082 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -3166.846107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.846107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.030933 (E_RNA) where: Base-Base interactions energy: -2166.431 where: short stacking energy: -904.328 Base-Backbone interact. energy: -1.000 local terms energy: -1003.599978 where: bonds (distance) C4'-P energy: -175.753 bonds (distance) P-C4' energy: -178.122 flat angles C4'-P-C4' energy: -213.752 flat angles P-C4'-P energy: -152.682 tors. eta vs tors. theta energy: -283.292 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2993.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.348273 (E_RNA) where: Base-Base interactions energy: -2051.215 where: short stacking energy: -830.965 Base-Backbone interact. energy: -3.463 local terms energy: -943.670995 where: bonds (distance) C4'-P energy: -159.623 bonds (distance) P-C4' energy: -176.940 flat angles C4'-P-C4' energy: -211.173 flat angles P-C4'-P energy: -136.870 tors. eta vs tors. theta energy: -259.065 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2934.981580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.981580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.645090 (E_RNA) where: Base-Base interactions energy: -1979.673 where: short stacking energy: -833.110 Base-Backbone interact. energy: -1.727 local terms energy: -959.245207 where: bonds (distance) C4'-P energy: -167.104 bonds (distance) P-C4' energy: -185.325 flat angles C4'-P-C4' energy: -207.625 flat angles P-C4'-P energy: -129.772 tors. eta vs tors. theta energy: -269.418 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2774.986047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.022003 (E_RNA) where: Base-Base interactions energy: -1947.470 where: short stacking energy: -783.470 Base-Backbone interact. energy: -2.101 local terms energy: -830.450689 where: bonds (distance) C4'-P energy: -151.719 bonds (distance) P-C4' energy: -139.745 flat angles C4'-P-C4' energy: -182.998 flat angles P-C4'-P energy: -129.955 tors. eta vs tors. theta energy: -226.034 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2561.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.027230 (E_RNA) where: Base-Base interactions energy: -1734.837 where: short stacking energy: -735.001 Base-Backbone interact. energy: -0.473 local terms energy: -829.717887 where: bonds (distance) C4'-P energy: -154.489 bonds (distance) P-C4' energy: -152.390 flat angles C4'-P-C4' energy: -167.412 flat angles P-C4'-P energy: -118.715 tors. eta vs tors. theta energy: -236.711 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2409.152140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.152140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.621031 (E_RNA) where: Base-Base interactions energy: -1640.341 where: short stacking energy: -664.760 Base-Backbone interact. energy: -3.928 local terms energy: -772.351624 where: bonds (distance) C4'-P energy: -136.814 bonds (distance) P-C4' energy: -143.275 flat angles C4'-P-C4' energy: -175.871 flat angles P-C4'-P energy: -112.673 tors. eta vs tors. theta energy: -203.718 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2323.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.412661 (E_RNA) where: Base-Base interactions energy: -1560.402 where: short stacking energy: -630.574 Base-Backbone interact. energy: -0.623 local terms energy: -771.387272 where: bonds (distance) C4'-P energy: -146.683 bonds (distance) P-C4' energy: -152.037 flat angles C4'-P-C4' energy: -181.134 flat angles P-C4'-P energy: -95.394 tors. eta vs tors. theta energy: -196.139 Dist. restrs. and SS energy: 9.257 (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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2117.127128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.127128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.499591 (E_RNA) where: Base-Base interactions energy: -1441.356 where: short stacking energy: -585.231 Base-Backbone interact. energy: -1.697 local terms energy: -690.447052 where: bonds (distance) C4'-P energy: -124.199 bonds (distance) P-C4' energy: -142.307 flat angles C4'-P-C4' energy: -161.112 flat angles P-C4'-P energy: -93.890 tors. eta vs tors. theta energy: -168.939 Dist. restrs. and SS energy: 16.372 (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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -2034.357426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.357426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.654465 (E_RNA) where: Base-Base interactions energy: -1370.194 where: short stacking energy: -540.545 Base-Backbone interact. energy: -1.668 local terms energy: -685.792564 where: bonds (distance) C4'-P energy: -159.249 bonds (distance) P-C4' energy: -156.553 flat angles C4'-P-C4' energy: -134.451 flat angles P-C4'-P energy: -91.273 tors. eta vs tors. theta energy: -144.266 Dist. restrs. and SS energy: 23.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -3285.769114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.769114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.379984 (E_RNA) where: Base-Base interactions energy: -2273.860 where: short stacking energy: -923.298 Base-Backbone interact. energy: 0.476 local terms energy: -1015.996057 where: bonds (distance) C4'-P energy: -179.410 bonds (distance) P-C4' energy: -195.339 flat angles C4'-P-C4' energy: -213.846 flat angles P-C4'-P energy: -137.132 tors. eta vs tors. theta energy: -290.269 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -3163.269450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.269450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.608185 (E_RNA) where: Base-Base interactions energy: -2188.848 where: short stacking energy: -926.912 Base-Backbone interact. energy: -2.197 local terms energy: -975.562758 where: bonds (distance) C4'-P energy: -178.522 bonds (distance) P-C4' energy: -153.977 flat angles C4'-P-C4' energy: -207.119 flat angles P-C4'-P energy: -146.258 tors. eta vs tors. theta energy: -289.686 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2999.444185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.444185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.102052 (E_RNA) where: Base-Base interactions energy: -2047.585 where: short stacking energy: -839.556 Base-Backbone interact. energy: -0.868 local terms energy: -954.648899 where: bonds (distance) C4'-P energy: -170.383 bonds (distance) P-C4' energy: -176.643 flat angles C4'-P-C4' energy: -200.987 flat angles P-C4'-P energy: -152.312 tors. eta vs tors. theta energy: -254.324 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2942.813166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.813166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.041184 (E_RNA) where: Base-Base interactions energy: -1982.243 where: short stacking energy: -832.079 Base-Backbone interact. energy: -2.620 local terms energy: -962.177728 where: bonds (distance) C4'-P energy: -187.668 bonds (distance) P-C4' energy: -165.227 flat angles C4'-P-C4' energy: -188.370 flat angles P-C4'-P energy: -141.398 tors. eta vs tors. theta energy: -279.514 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2791.811713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.811713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.298322 (E_RNA) where: Base-Base interactions energy: -1933.360 where: short stacking energy: -829.702 Base-Backbone interact. energy: 1.630 local terms energy: -863.567823 where: bonds (distance) C4'-P energy: -136.562 bonds (distance) P-C4' energy: -169.645 flat angles C4'-P-C4' energy: -181.266 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -266.501 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2622.183299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.183299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.502426 (E_RNA) where: Base-Base interactions energy: -1779.686 where: short stacking energy: -746.812 Base-Backbone interact. energy: -2.767 local terms energy: -844.050152 where: bonds (distance) C4'-P energy: -151.576 bonds (distance) P-C4' energy: -161.518 flat angles C4'-P-C4' energy: -169.602 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -242.926 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2474.922068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.922068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.528210 (E_RNA) where: Base-Base interactions energy: -1699.039 where: short stacking energy: -705.776 Base-Backbone interact. energy: 0.463 local terms energy: -784.951689 where: bonds (distance) C4'-P energy: -130.954 bonds (distance) P-C4' energy: -151.047 flat angles C4'-P-C4' energy: -185.272 flat angles P-C4'-P energy: -108.005 tors. eta vs tors. theta energy: -209.674 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2270.931216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.931216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.383296 (E_RNA) where: Base-Base interactions energy: -1549.033 where: short stacking energy: -662.276 Base-Backbone interact. energy: -1.242 local terms energy: -738.107645 where: bonds (distance) C4'-P energy: -137.689 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -180.658 flat angles P-C4'-P energy: -107.974 tors. eta vs tors. theta energy: -174.377 Dist. restrs. and SS energy: 17.452 (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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2079.715229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.715229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.692932 (E_RNA) where: Base-Base interactions energy: -1361.608 where: short stacking energy: -600.369 Base-Backbone interact. energy: -2.271 local terms energy: -743.813825 where: bonds (distance) C4'-P energy: -142.410 bonds (distance) P-C4' energy: -143.701 flat angles C4'-P-C4' energy: -167.053 flat angles P-C4'-P energy: -111.664 tors. eta vs tors. theta energy: -178.985 Dist. restrs. and SS energy: 27.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1995.419328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.419328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.806958 (E_RNA) where: Base-Base interactions energy: -1359.256 where: short stacking energy: -535.779 Base-Backbone interact. energy: -0.882 local terms energy: -655.668257 where: bonds (distance) C4'-P energy: -135.049 bonds (distance) P-C4' energy: -140.318 flat angles C4'-P-C4' energy: -145.576 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -151.090 Dist. restrs. and SS energy: 20.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3267.681134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.681134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.955748 (E_RNA) where: Base-Base interactions energy: -2288.908 where: short stacking energy: -903.002 Base-Backbone interact. energy: -0.271 local terms energy: -981.776095 where: bonds (distance) C4'-P energy: -154.140 bonds (distance) P-C4' energy: -182.184 flat angles C4'-P-C4' energy: -216.308 flat angles P-C4'-P energy: -133.501 tors. eta vs tors. theta energy: -295.643 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -3182.699158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.699158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.509040 (E_RNA) where: Base-Base interactions energy: -2197.059 where: short stacking energy: -920.243 Base-Backbone interact. energy: -1.607 local terms energy: -986.842998 where: bonds (distance) C4'-P energy: -163.853 bonds (distance) P-C4' energy: -174.381 flat angles C4'-P-C4' energy: -210.423 flat angles P-C4'-P energy: -141.069 tors. eta vs tors. theta energy: -297.118 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -3015.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.226930 (E_RNA) where: Base-Base interactions energy: -2031.265 where: short stacking energy: -843.258 Base-Backbone interact. energy: 0.385 local terms energy: -989.346904 where: bonds (distance) C4'-P energy: -182.235 bonds (distance) P-C4' energy: -177.965 flat angles C4'-P-C4' energy: -210.682 flat angles P-C4'-P energy: -137.807 tors. eta vs tors. theta energy: -280.659 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2905.371334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.371334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.750947 (E_RNA) where: Base-Base interactions energy: -1988.639 where: short stacking energy: -839.845 Base-Backbone interact. energy: -1.296 local terms energy: -919.815851 where: bonds (distance) C4'-P energy: -180.244 bonds (distance) P-C4' energy: -169.049 flat angles C4'-P-C4' energy: -191.666 flat angles P-C4'-P energy: -111.256 tors. eta vs tors. theta energy: -267.602 Dist. restrs. and SS energy: 4.380 (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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2782.354690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.317415 (E_RNA) where: Base-Base interactions energy: -1888.872 where: short stacking energy: -804.810 Base-Backbone interact. energy: 0.276 local terms energy: -897.721335 where: bonds (distance) C4'-P energy: -157.350 bonds (distance) P-C4' energy: -177.827 flat angles C4'-P-C4' energy: -190.862 flat angles P-C4'-P energy: -114.738 tors. eta vs tors. theta energy: -256.944 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2603.673523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.673523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.751967 (E_RNA) where: Base-Base interactions energy: -1776.709 where: short stacking energy: -721.892 Base-Backbone interact. energy: 1.457 local terms energy: -832.499450 where: bonds (distance) C4'-P energy: -169.769 bonds (distance) P-C4' energy: -151.872 flat angles C4'-P-C4' energy: -184.808 flat angles P-C4'-P energy: -100.463 tors. eta vs tors. theta energy: -225.587 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2406.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.142249 (E_RNA) where: Base-Base interactions energy: -1676.842 where: short stacking energy: -680.736 Base-Backbone interact. energy: -2.652 local terms energy: -738.648460 where: bonds (distance) C4'-P energy: -135.732 bonds (distance) P-C4' energy: -135.501 flat angles C4'-P-C4' energy: -181.314 flat angles P-C4'-P energy: -87.125 tors. eta vs tors. theta energy: -198.977 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2273.998500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.998500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.193336 (E_RNA) where: Base-Base interactions energy: -1543.457 where: short stacking energy: -618.727 Base-Backbone interact. energy: -1.976 local terms energy: -737.760584 where: bonds (distance) C4'-P energy: -143.796 bonds (distance) P-C4' energy: -146.031 flat angles C4'-P-C4' energy: -176.863 flat angles P-C4'-P energy: -88.928 tors. eta vs tors. theta energy: -182.142 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2143.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.293818 (E_RNA) where: Base-Base interactions energy: -1440.385 where: short stacking energy: -567.791 Base-Backbone interact. energy: 1.256 local terms energy: -734.165214 where: bonds (distance) C4'-P energy: -146.540 bonds (distance) P-C4' energy: -155.886 flat angles C4'-P-C4' energy: -147.712 flat angles P-C4'-P energy: -118.576 tors. eta vs tors. theta energy: -165.452 Dist. restrs. and SS energy: 29.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2074.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.568451 (E_RNA) where: Base-Base interactions energy: -1434.207 where: short stacking energy: -576.602 Base-Backbone interact. energy: -0.185 local terms energy: -654.176549 where: bonds (distance) C4'-P energy: -133.951 bonds (distance) P-C4' energy: -123.522 flat angles C4'-P-C4' energy: -162.751 flat angles P-C4'-P energy: -87.467 tors. eta vs tors. theta energy: -146.485 Dist. restrs. and SS energy: 14.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3235.163694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.163694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.059137 (E_RNA) where: Base-Base interactions energy: -2233.945 where: short stacking energy: -891.543 Base-Backbone interact. energy: 2.495 local terms energy: -1005.609651 where: bonds (distance) C4'-P energy: -188.006 bonds (distance) P-C4' energy: -194.699 flat angles C4'-P-C4' energy: -204.135 flat angles P-C4'-P energy: -139.106 tors. eta vs tors. theta energy: -279.664 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -3199.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.284319 (E_RNA) where: Base-Base interactions energy: -2228.505 where: short stacking energy: -943.115 Base-Backbone interact. energy: 0.808 local terms energy: -974.587079 where: bonds (distance) C4'-P energy: -159.207 bonds (distance) P-C4' energy: -172.228 flat angles C4'-P-C4' energy: -206.828 flat angles P-C4'-P energy: -144.166 tors. eta vs tors. theta energy: -292.159 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -3027.246622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.246622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.168628 (E_RNA) where: Base-Base interactions energy: -2097.629 where: short stacking energy: -831.719 Base-Backbone interact. energy: -4.496 local terms energy: -932.043859 where: bonds (distance) C4'-P energy: -178.786 bonds (distance) P-C4' energy: -157.612 flat angles C4'-P-C4' energy: -205.550 flat angles P-C4'-P energy: -128.454 tors. eta vs tors. theta energy: -261.641 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2967.141292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.141292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.521320 (E_RNA) where: Base-Base interactions energy: -2061.314 where: short stacking energy: -838.736 Base-Backbone interact. energy: 0.486 local terms energy: -909.692963 where: bonds (distance) C4'-P energy: -160.646 bonds (distance) P-C4' energy: -184.752 flat angles C4'-P-C4' energy: -168.954 flat angles P-C4'-P energy: -131.204 tors. eta vs tors. theta energy: -264.136 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2811.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.356130 (E_RNA) where: Base-Base interactions energy: -1922.494 where: short stacking energy: -802.693 Base-Backbone interact. energy: 3.189 local terms energy: -897.051130 where: bonds (distance) C4'-P energy: -172.362 bonds (distance) P-C4' energy: -149.660 flat angles C4'-P-C4' energy: -189.484 flat angles P-C4'-P energy: -139.324 tors. eta vs tors. theta energy: -246.222 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2575.384926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.384926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.153082 (E_RNA) where: Base-Base interactions energy: -1784.936 where: short stacking energy: -716.437 Base-Backbone interact. energy: -1.175 local terms energy: -794.042015 where: bonds (distance) C4'-P energy: -133.444 bonds (distance) P-C4' energy: -145.657 flat angles C4'-P-C4' energy: -182.086 flat angles P-C4'-P energy: -111.030 tors. eta vs tors. theta energy: -221.825 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2442.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.588355 (E_RNA) where: Base-Base interactions energy: -1690.769 where: short stacking energy: -680.294 Base-Backbone interact. energy: 10.633 local terms energy: -771.452569 where: bonds (distance) C4'-P energy: -135.037 bonds (distance) P-C4' energy: -154.702 flat angles C4'-P-C4' energy: -178.858 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -212.534 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2335.751393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.403892 (E_RNA) where: Base-Base interactions energy: -1573.023 where: short stacking energy: -624.439 Base-Backbone interact. energy: 2.720 local terms energy: -772.100771 where: bonds (distance) C4'-P energy: -150.877 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -112.683 tors. eta vs tors. theta energy: -192.943 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2039.403265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.403265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.405225 (E_RNA) where: Base-Base interactions energy: -1384.561 where: short stacking energy: -570.388 Base-Backbone interact. energy: 1.561 local terms energy: -679.404790 where: bonds (distance) C4'-P energy: -127.609 bonds (distance) P-C4' energy: -143.634 flat angles C4'-P-C4' energy: -157.301 flat angles P-C4'-P energy: -79.514 tors. eta vs tors. theta energy: -171.347 Dist. restrs. and SS energy: 23.002 (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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2163.985284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.985284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.799056 (E_RNA) where: Base-Base interactions energy: -1480.901 where: short stacking energy: -610.687 Base-Backbone interact. energy: 2.860 local terms energy: -701.757667 where: bonds (distance) C4'-P energy: -139.162 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -147.739 flat angles P-C4'-P energy: -96.226 tors. eta vs tors. theta energy: -182.128 Dist. restrs. and SS energy: 15.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -3281.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.543221 (E_RNA) where: Base-Base interactions energy: -2288.882 where: short stacking energy: -912.975 Base-Backbone interact. energy: -3.950 local terms energy: -990.711288 where: bonds (distance) C4'-P energy: -185.823 bonds (distance) P-C4' energy: -175.784 flat angles C4'-P-C4' energy: -185.814 flat angles P-C4'-P energy: -150.945 tors. eta vs tors. theta energy: -292.346 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -3200.652481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.652481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.556808 (E_RNA) where: Base-Base interactions energy: -2241.082 where: short stacking energy: -927.401 Base-Backbone interact. energy: -2.429 local terms energy: -960.046004 where: bonds (distance) C4'-P energy: -176.246 bonds (distance) P-C4' energy: -164.805 flat angles C4'-P-C4' energy: -196.258 flat angles P-C4'-P energy: -129.317 tors. eta vs tors. theta energy: -293.420 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -3037.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.580208 (E_RNA) where: Base-Base interactions energy: -2087.155 where: short stacking energy: -874.043 Base-Backbone interact. energy: -5.605 local terms energy: -948.820468 where: bonds (distance) C4'-P energy: -165.074 bonds (distance) P-C4' energy: -180.381 flat angles C4'-P-C4' energy: -198.852 flat angles P-C4'-P energy: -129.241 tors. eta vs tors. theta energy: -275.272 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -3025.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.674376 (E_RNA) where: Base-Base interactions energy: -2088.176 where: short stacking energy: -898.312 Base-Backbone interact. energy: 0.602 local terms energy: -940.101224 where: bonds (distance) C4'-P energy: -158.405 bonds (distance) P-C4' energy: -160.246 flat angles C4'-P-C4' energy: -192.279 flat angles P-C4'-P energy: -146.211 tors. eta vs tors. theta energy: -282.960 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2755.198241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.093748 (E_RNA) where: Base-Base interactions energy: -1856.810 where: short stacking energy: -758.824 Base-Backbone interact. energy: -1.389 local terms energy: -901.894416 where: bonds (distance) C4'-P energy: -163.802 bonds (distance) P-C4' energy: -179.276 flat angles C4'-P-C4' energy: -201.820 flat angles P-C4'-P energy: -119.830 tors. eta vs tors. theta energy: -237.166 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2625.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.022210 (E_RNA) where: Base-Base interactions energy: -1775.588 where: short stacking energy: -737.525 Base-Backbone interact. energy: 4.213 local terms energy: -858.646713 where: bonds (distance) C4'-P energy: -166.707 bonds (distance) P-C4' energy: -154.090 flat angles C4'-P-C4' energy: -191.737 flat angles P-C4'-P energy: -124.018 tors. eta vs tors. theta energy: -222.096 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2509.149539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.938132 (E_RNA) where: Base-Base interactions energy: -1732.354 where: short stacking energy: -715.008 Base-Backbone interact. energy: -0.826 local terms energy: -780.757777 where: bonds (distance) C4'-P energy: -138.463 bonds (distance) P-C4' energy: -147.384 flat angles C4'-P-C4' energy: -158.125 flat angles P-C4'-P energy: -112.923 tors. eta vs tors. theta energy: -223.862 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2324.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.428294 (E_RNA) where: Base-Base interactions energy: -1589.534 where: short stacking energy: -667.911 Base-Backbone interact. energy: -0.805 local terms energy: -743.089302 where: bonds (distance) C4'-P energy: -117.991 bonds (distance) P-C4' energy: -161.089 flat angles C4'-P-C4' energy: -179.455 flat angles P-C4'-P energy: -93.823 tors. eta vs tors. theta energy: -190.731 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2166.976474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.976474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.795008 (E_RNA) where: Base-Base interactions energy: -1456.992 where: short stacking energy: -609.791 Base-Backbone interact. energy: 0.099 local terms energy: -731.901417 where: bonds (distance) C4'-P energy: -149.908 bonds (distance) P-C4' energy: -140.312 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -104.500 tors. eta vs tors. theta energy: -182.804 Dist. restrs. and SS energy: 21.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2039.828715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.828715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.386211 (E_RNA) where: Base-Base interactions energy: -1400.572 where: short stacking energy: -542.158 Base-Backbone interact. energy: -0.201 local terms energy: -662.612650 where: bonds (distance) C4'-P energy: -145.632 bonds (distance) P-C4' energy: -121.725 flat angles C4'-P-C4' energy: -136.603 flat angles P-C4'-P energy: -99.767 tors. eta vs tors. theta energy: -158.886 Dist. restrs. and SS energy: 23.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -3256.102011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.102011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.086981 (E_RNA) where: Base-Base interactions energy: -2235.008 where: short stacking energy: -923.532 Base-Backbone interact. energy: -2.014 local terms energy: -1023.064872 where: bonds (distance) C4'-P energy: -178.857 bonds (distance) P-C4' energy: -197.124 flat angles C4'-P-C4' energy: -221.916 flat angles P-C4'-P energy: -132.256 tors. eta vs tors. theta energy: -292.911 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -3194.096945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.096945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3197.019175 (E_RNA) where: Base-Base interactions energy: -2235.456 where: short stacking energy: -936.322 Base-Backbone interact. energy: 7.535 local terms energy: -969.098337 where: bonds (distance) C4'-P energy: -170.674 bonds (distance) P-C4' energy: -161.015 flat angles C4'-P-C4' energy: -195.597 flat angles P-C4'-P energy: -139.549 tors. eta vs tors. theta energy: -302.264 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -3033.123634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.123634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.131585 (E_RNA) where: Base-Base interactions energy: -2093.819 where: short stacking energy: -863.916 Base-Backbone interact. energy: -5.195 local terms energy: -941.118250 where: bonds (distance) C4'-P energy: -172.561 bonds (distance) P-C4' energy: -181.358 flat angles C4'-P-C4' energy: -196.979 flat angles P-C4'-P energy: -125.194 tors. eta vs tors. theta energy: -265.026 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -3010.019181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.019181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.197134 (E_RNA) where: Base-Base interactions energy: -2087.234 where: short stacking energy: -852.871 Base-Backbone interact. energy: -5.035 local terms energy: -923.928197 where: bonds (distance) C4'-P energy: -141.608 bonds (distance) P-C4' energy: -180.070 flat angles C4'-P-C4' energy: -201.017 flat angles P-C4'-P energy: -127.065 tors. eta vs tors. theta energy: -274.168 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2770.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.528361 (E_RNA) where: Base-Base interactions energy: -1891.378 where: short stacking energy: -783.107 Base-Backbone interact. energy: -2.535 local terms energy: -879.615589 where: bonds (distance) C4'-P energy: -154.730 bonds (distance) P-C4' energy: -170.321 flat angles C4'-P-C4' energy: -187.701 flat angles P-C4'-P energy: -123.653 tors. eta vs tors. theta energy: -243.210 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2623.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.403908 (E_RNA) where: Base-Base interactions energy: -1791.626 where: short stacking energy: -760.534 Base-Backbone interact. energy: -3.743 local terms energy: -832.034899 where: bonds (distance) C4'-P energy: -147.813 bonds (distance) P-C4' energy: -153.558 flat angles C4'-P-C4' energy: -184.333 flat angles P-C4'-P energy: -106.126 tors. eta vs tors. theta energy: -240.205 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2436.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.036472 (E_RNA) where: Base-Base interactions energy: -1657.873 where: short stacking energy: -693.759 Base-Backbone interact. energy: -2.637 local terms energy: -783.527161 where: bonds (distance) C4'-P energy: -152.256 bonds (distance) P-C4' energy: -151.029 flat angles C4'-P-C4' energy: -165.362 flat angles P-C4'-P energy: -108.751 tors. eta vs tors. theta energy: -206.129 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2318.502391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.502391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.082857 (E_RNA) where: Base-Base interactions energy: -1597.410 where: short stacking energy: -658.402 Base-Backbone interact. energy: 0.607 local terms energy: -735.280401 where: bonds (distance) C4'-P energy: -143.535 bonds (distance) P-C4' energy: -138.897 flat angles C4'-P-C4' energy: -146.329 flat angles P-C4'-P energy: -118.910 tors. eta vs tors. theta energy: -187.610 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2074.125808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.125808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.899048 (E_RNA) where: Base-Base interactions energy: -1366.593 where: short stacking energy: -568.897 Base-Backbone interact. energy: -0.731 local terms energy: -729.575442 where: bonds (distance) C4'-P energy: -139.748 bonds (distance) P-C4' energy: -153.029 flat angles C4'-P-C4' energy: -165.512 flat angles P-C4'-P energy: -98.049 tors. eta vs tors. theta energy: -173.237 Dist. restrs. and SS energy: 22.773 (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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1955.054456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.054456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.616127 (E_RNA) where: Base-Base interactions energy: -1341.968 where: short stacking energy: -547.880 Base-Backbone interact. energy: 5.490 local terms energy: -647.138357 where: bonds (distance) C4'-P energy: -141.732 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -130.010 flat angles P-C4'-P energy: -85.352 tors. eta vs tors. theta energy: -163.031 Dist. restrs. and SS energy: 28.562 (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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -3260.003826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.003826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.687978 (E_RNA) where: Base-Base interactions energy: -2263.582 where: short stacking energy: -928.315 Base-Backbone interact. energy: 0.114 local terms energy: -999.219479 where: bonds (distance) C4'-P energy: -190.411 bonds (distance) P-C4' energy: -199.094 flat angles C4'-P-C4' energy: -189.996 flat angles P-C4'-P energy: -135.949 tors. eta vs tors. theta energy: -283.770 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -3197.600367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3197.600367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.838659 (E_RNA) where: Base-Base interactions energy: -2203.483 where: short stacking energy: -937.867 Base-Backbone interact. energy: -3.607 local terms energy: -994.747940 where: bonds (distance) C4'-P energy: -179.730 bonds (distance) P-C4' energy: -187.802 flat angles C4'-P-C4' energy: -214.228 flat angles P-C4'-P energy: -128.075 tors. eta vs tors. theta energy: -284.913 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -3074.189312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.189312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.040110 (E_RNA) where: Base-Base interactions energy: -2117.463 where: short stacking energy: -862.770 Base-Backbone interact. energy: -5.302 local terms energy: -959.275238 where: bonds (distance) C4'-P energy: -174.021 bonds (distance) P-C4' energy: -177.338 flat angles C4'-P-C4' energy: -196.210 flat angles P-C4'-P energy: -129.112 tors. eta vs tors. theta energy: -282.595 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2949.235353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.235353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.065087 (E_RNA) where: Base-Base interactions energy: -2038.759 where: short stacking energy: -837.706 Base-Backbone interact. energy: -2.978 local terms energy: -913.328778 where: bonds (distance) C4'-P energy: -146.214 bonds (distance) P-C4' energy: -165.293 flat angles C4'-P-C4' energy: -200.503 flat angles P-C4'-P energy: -137.812 tors. eta vs tors. theta energy: -263.508 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2799.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.072956 (E_RNA) where: Base-Base interactions energy: -1924.248 where: short stacking energy: -789.759 Base-Backbone interact. energy: -1.182 local terms energy: -878.643027 where: bonds (distance) C4'-P energy: -148.665 bonds (distance) P-C4' energy: -166.571 flat angles C4'-P-C4' energy: -195.654 flat angles P-C4'-P energy: -112.066 tors. eta vs tors. theta energy: -255.688 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2593.306863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.306863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.677422 (E_RNA) where: Base-Base interactions energy: -1796.353 where: short stacking energy: -714.940 Base-Backbone interact. energy: 3.258 local terms energy: -803.582787 where: bonds (distance) C4'-P energy: -165.137 bonds (distance) P-C4' energy: -134.201 flat angles C4'-P-C4' energy: -176.525 flat angles P-C4'-P energy: -95.860 tors. eta vs tors. theta energy: -231.859 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2353.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.986685 (E_RNA) where: Base-Base interactions energy: -1616.324 where: short stacking energy: -631.378 Base-Backbone interact. energy: 0.792 local terms energy: -748.455070 where: bonds (distance) C4'-P energy: -148.450 bonds (distance) P-C4' energy: -137.324 flat angles C4'-P-C4' energy: -177.982 flat angles P-C4'-P energy: -85.588 tors. eta vs tors. theta energy: -199.110 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2266.463854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.463854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.977176 (E_RNA) where: Base-Base interactions energy: -1515.226 where: short stacking energy: -620.011 Base-Backbone interact. energy: -2.589 local terms energy: -765.162004 where: bonds (distance) C4'-P energy: -153.654 bonds (distance) P-C4' energy: -160.661 flat angles C4'-P-C4' energy: -164.048 flat angles P-C4'-P energy: -104.842 tors. eta vs tors. theta energy: -181.956 Dist. restrs. and SS energy: 16.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2045.147607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.147607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.189168 (E_RNA) where: Base-Base interactions energy: -1409.101 where: short stacking energy: -552.171 Base-Backbone interact. energy: 1.932 local terms energy: -662.020561 where: bonds (distance) C4'-P energy: -124.908 bonds (distance) P-C4' energy: -157.332 flat angles C4'-P-C4' energy: -154.499 flat angles P-C4'-P energy: -92.517 tors. eta vs tors. theta energy: -132.764 Dist. restrs. and SS energy: 24.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1886.288274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.288274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.905539 (E_RNA) where: Base-Base interactions energy: -1238.012 where: short stacking energy: -525.825 Base-Backbone interact. energy: 0.014 local terms energy: -683.906694 where: bonds (distance) C4'-P energy: -160.826 bonds (distance) P-C4' energy: -151.865 flat angles C4'-P-C4' energy: -143.448 flat angles P-C4'-P energy: -85.649 tors. eta vs tors. theta energy: -142.118 Dist. restrs. and SS energy: 35.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -3244.133258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.133258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.231743 (E_RNA) where: Base-Base interactions energy: -2279.276 where: short stacking energy: -906.147 Base-Backbone interact. energy: -4.536 local terms energy: -962.419835 where: bonds (distance) C4'-P energy: -181.578 bonds (distance) P-C4' energy: -180.880 flat angles C4'-P-C4' energy: -194.095 flat angles P-C4'-P energy: -132.746 tors. eta vs tors. theta energy: -273.121 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -3167.765618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.765618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.335020 (E_RNA) where: Base-Base interactions energy: -2175.249 where: short stacking energy: -900.985 Base-Backbone interact. energy: -2.628 local terms energy: -993.458169 where: bonds (distance) C4'-P energy: -165.787 bonds (distance) P-C4' energy: -177.308 flat angles C4'-P-C4' energy: -214.760 flat angles P-C4'-P energy: -146.996 tors. eta vs tors. theta energy: -288.606 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -3013.443840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.443840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.544855 (E_RNA) where: Base-Base interactions energy: -2101.797 where: short stacking energy: -862.462 Base-Backbone interact. energy: -1.794 local terms energy: -916.954135 where: bonds (distance) C4'-P energy: -163.870 bonds (distance) P-C4' energy: -171.922 flat angles C4'-P-C4' energy: -185.349 flat angles P-C4'-P energy: -129.514 tors. eta vs tors. theta energy: -266.299 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2980.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.671381 (E_RNA) where: Base-Base interactions energy: -2034.481 where: short stacking energy: -868.315 Base-Backbone interact. energy: 0.985 local terms energy: -953.176223 where: bonds (distance) C4'-P energy: -168.283 bonds (distance) P-C4' energy: -186.413 flat angles C4'-P-C4' energy: -201.756 flat angles P-C4'-P energy: -125.071 tors. eta vs tors. theta energy: -271.653 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2785.971473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.971473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.684793 (E_RNA) where: Base-Base interactions energy: -1903.964 where: short stacking energy: -790.228 Base-Backbone interact. energy: -2.848 local terms energy: -882.873610 where: bonds (distance) C4'-P energy: -162.564 bonds (distance) P-C4' energy: -156.444 flat angles C4'-P-C4' energy: -192.272 flat angles P-C4'-P energy: -126.733 tors. eta vs tors. theta energy: -244.860 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2627.558843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.558843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.106343 (E_RNA) where: Base-Base interactions energy: -1797.239 where: short stacking energy: -726.976 Base-Backbone interact. energy: 2.122 local terms energy: -835.989288 where: bonds (distance) C4'-P energy: -178.692 bonds (distance) P-C4' energy: -152.882 flat angles C4'-P-C4' energy: -166.478 flat angles P-C4'-P energy: -118.744 tors. eta vs tors. theta energy: -219.194 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2394.077253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.077253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.892521 (E_RNA) where: Base-Base interactions energy: -1602.337 where: short stacking energy: -694.628 Base-Backbone interact. energy: 2.069 local terms energy: -808.624164 where: bonds (distance) C4'-P energy: -152.608 bonds (distance) P-C4' energy: -145.610 flat angles C4'-P-C4' energy: -170.536 flat angles P-C4'-P energy: -123.168 tors. eta vs tors. theta energy: -216.702 Dist. restrs. and SS energy: 14.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2292.265122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.265122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.477210 (E_RNA) where: Base-Base interactions energy: -1561.045 where: short stacking energy: -613.098 Base-Backbone interact. energy: -2.238 local terms energy: -736.194473 where: bonds (distance) C4'-P energy: -143.257 bonds (distance) P-C4' energy: -150.928 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -109.996 tors. eta vs tors. theta energy: -174.551 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2111.940787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.940787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.864393 (E_RNA) where: Base-Base interactions energy: -1419.475 where: short stacking energy: -520.447 Base-Backbone interact. energy: 2.433 local terms energy: -706.821725 where: bonds (distance) C4'-P energy: -143.003 bonds (distance) P-C4' energy: -148.315 flat angles C4'-P-C4' energy: -174.918 flat angles P-C4'-P energy: -87.429 tors. eta vs tors. theta energy: -153.157 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1823.682877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.682877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.507068 (E_RNA) where: Base-Base interactions energy: -1270.950 where: short stacking energy: -481.668 Base-Backbone interact. energy: -2.231 local terms energy: -580.326094 where: bonds (distance) C4'-P energy: -96.675 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -137.517 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -116.569 Dist. restrs. and SS energy: 29.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -3258.255874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.255874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.009755 (E_RNA) where: Base-Base interactions energy: -2267.333 where: short stacking energy: -893.237 Base-Backbone interact. energy: -3.241 local terms energy: -993.435761 where: bonds (distance) C4'-P energy: -183.166 bonds (distance) P-C4' energy: -186.696 flat angles C4'-P-C4' energy: -208.546 flat angles P-C4'-P energy: -130.694 tors. eta vs tors. theta energy: -284.334 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -3184.905460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.905460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.990069 (E_RNA) where: Base-Base interactions energy: -2218.168 where: short stacking energy: -872.389 Base-Backbone interact. energy: -4.855 local terms energy: -964.967115 where: bonds (distance) C4'-P energy: -167.545 bonds (distance) P-C4' energy: -170.303 flat angles C4'-P-C4' energy: -210.961 flat angles P-C4'-P energy: -141.360 tors. eta vs tors. theta energy: -274.799 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -3010.348532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.348532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.450986 (E_RNA) where: Base-Base interactions energy: -2051.348 where: short stacking energy: -854.624 Base-Backbone interact. energy: -2.779 local terms energy: -962.323824 where: bonds (distance) C4'-P energy: -173.394 bonds (distance) P-C4' energy: -169.523 flat angles C4'-P-C4' energy: -206.661 flat angles P-C4'-P energy: -139.162 tors. eta vs tors. theta energy: -273.585 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2956.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.908930 (E_RNA) where: Base-Base interactions energy: -2072.699 where: short stacking energy: -865.535 Base-Backbone interact. energy: -4.755 local terms energy: -884.455707 where: bonds (distance) C4'-P energy: -145.120 bonds (distance) P-C4' energy: -140.781 flat angles C4'-P-C4' energy: -190.003 flat angles P-C4'-P energy: -134.539 tors. eta vs tors. theta energy: -274.014 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2845.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.454105 (E_RNA) where: Base-Base interactions energy: -1965.960 where: short stacking energy: -803.697 Base-Backbone interact. energy: -0.662 local terms energy: -880.831789 where: bonds (distance) C4'-P energy: -175.125 bonds (distance) P-C4' energy: -142.620 flat angles C4'-P-C4' energy: -182.268 flat angles P-C4'-P energy: -132.865 tors. eta vs tors. theta energy: -247.953 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2647.882118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.882118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.198355 (E_RNA) where: Base-Base interactions energy: -1804.133 where: short stacking energy: -749.481 Base-Backbone interact. energy: -0.191 local terms energy: -846.874249 where: bonds (distance) C4'-P energy: -152.788 bonds (distance) P-C4' energy: -169.689 flat angles C4'-P-C4' energy: -171.328 flat angles P-C4'-P energy: -115.048 tors. eta vs tors. theta energy: -238.021 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2405.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.143586 (E_RNA) where: Base-Base interactions energy: -1649.475 where: short stacking energy: -671.885 Base-Backbone interact. energy: 3.163 local terms energy: -764.831805 where: bonds (distance) C4'-P energy: -161.234 bonds (distance) P-C4' energy: -141.650 flat angles C4'-P-C4' energy: -184.966 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -195.323 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2355.324593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.324593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.741344 (E_RNA) where: Base-Base interactions energy: -1611.867 where: short stacking energy: -651.079 Base-Backbone interact. energy: -0.441 local terms energy: -751.433661 where: bonds (distance) C4'-P energy: -135.768 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -169.916 flat angles P-C4'-P energy: -114.087 tors. eta vs tors. theta energy: -200.914 Dist. restrs. and SS energy: 8.417 (S_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: 336 Temperature: 1.300000 Total energy: -2064.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.273049 (E_RNA) where: Base-Base interactions energy: -1412.646 where: short stacking energy: -570.029 Base-Backbone interact. energy: 2.334 local terms energy: -675.961039 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -160.285 flat angles C4'-P-C4' energy: -143.952 flat angles P-C4'-P energy: -95.720 tors. eta vs tors. theta energy: -156.893 Dist. restrs. and SS energy: 21.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1851.028038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.028038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.569253 (E_RNA) where: Base-Base interactions energy: -1238.345 where: short stacking energy: -478.425 Base-Backbone interact. energy: -1.565 local terms energy: -646.659489 where: bonds (distance) C4'-P energy: -134.820 bonds (distance) P-C4' energy: -145.727 flat angles C4'-P-C4' energy: -154.610 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -133.471 Dist. restrs. and SS energy: 35.541 (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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -3244.118950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.118950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3249.575111 (E_RNA) where: Base-Base interactions energy: -2264.279 where: short stacking energy: -937.175 Base-Backbone interact. energy: -3.507 local terms energy: -981.788563 where: bonds (distance) C4'-P energy: -186.437 bonds (distance) P-C4' energy: -189.225 flat angles C4'-P-C4' energy: -204.581 flat angles P-C4'-P energy: -128.044 tors. eta vs tors. theta energy: -273.502 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -3204.272097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.272097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.145962 (E_RNA) where: Base-Base interactions energy: -2222.382 where: short stacking energy: -893.571 Base-Backbone interact. energy: -3.833 local terms energy: -979.931682 where: bonds (distance) C4'-P energy: -179.016 bonds (distance) P-C4' energy: -173.104 flat angles C4'-P-C4' energy: -207.573 flat angles P-C4'-P energy: -136.745 tors. eta vs tors. theta energy: -283.494 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -3060.440855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.460286 (E_RNA) where: Base-Base interactions energy: -2089.617 where: short stacking energy: -857.680 Base-Backbone interact. energy: -5.575 local terms energy: -972.268305 where: bonds (distance) C4'-P energy: -177.742 bonds (distance) P-C4' energy: -171.694 flat angles C4'-P-C4' energy: -205.529 flat angles P-C4'-P energy: -146.362 tors. eta vs tors. theta energy: -270.941 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2941.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.507828 (E_RNA) where: Base-Base interactions energy: -2001.365 where: short stacking energy: -844.812 Base-Backbone interact. energy: 2.775 local terms energy: -949.918483 where: bonds (distance) C4'-P energy: -174.761 bonds (distance) P-C4' energy: -166.500 flat angles C4'-P-C4' energy: -199.404 flat angles P-C4'-P energy: -127.205 tors. eta vs tors. theta energy: -282.049 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2753.313879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.313879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.043362 (E_RNA) where: Base-Base interactions energy: -1885.595 where: short stacking energy: -769.137 Base-Backbone interact. energy: -3.893 local terms energy: -871.554849 where: bonds (distance) C4'-P energy: -158.474 bonds (distance) P-C4' energy: -157.519 flat angles C4'-P-C4' energy: -184.233 flat angles P-C4'-P energy: -123.502 tors. eta vs tors. theta energy: -247.826 Dist. restrs. and SS energy: 7.729 (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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2609.560867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.560867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.314891 (E_RNA) where: Base-Base interactions energy: -1797.753 where: short stacking energy: -738.437 Base-Backbone interact. energy: 3.730 local terms energy: -819.291454 where: bonds (distance) C4'-P energy: -154.622 bonds (distance) P-C4' energy: -149.956 flat angles C4'-P-C4' energy: -180.453 flat angles P-C4'-P energy: -120.192 tors. eta vs tors. theta energy: -214.068 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2431.359118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.359118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.409281 (E_RNA) where: Base-Base interactions energy: -1662.963 where: short stacking energy: -657.962 Base-Backbone interact. energy: -1.472 local terms energy: -774.973695 where: bonds (distance) C4'-P energy: -158.244 bonds (distance) P-C4' energy: -164.012 flat angles C4'-P-C4' energy: -146.086 flat angles P-C4'-P energy: -108.516 tors. eta vs tors. theta energy: -198.116 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2383.179648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.179648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.462173 (E_RNA) where: Base-Base interactions energy: -1617.450 where: short stacking energy: -665.519 Base-Backbone interact. energy: -3.787 local terms energy: -771.225216 where: bonds (distance) C4'-P energy: -142.733 bonds (distance) P-C4' energy: -158.920 flat angles C4'-P-C4' energy: -162.778 flat angles P-C4'-P energy: -109.318 tors. eta vs tors. theta energy: -197.476 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2136.395232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.395232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.148634 (E_RNA) where: Base-Base interactions energy: -1463.576 where: short stacking energy: -563.230 Base-Backbone interact. energy: 5.264 local terms energy: -705.837104 where: bonds (distance) C4'-P energy: -132.123 bonds (distance) P-C4' energy: -144.131 flat angles C4'-P-C4' energy: -167.775 flat angles P-C4'-P energy: -100.317 tors. eta vs tors. theta energy: -161.491 Dist. restrs. and SS energy: 27.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1839.836371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.836371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.770475 (E_RNA) where: Base-Base interactions energy: -1254.752 where: short stacking energy: -502.345 Base-Backbone interact. energy: 6.284 local terms energy: -625.302402 where: bonds (distance) C4'-P energy: -138.066 bonds (distance) P-C4' energy: -151.506 flat angles C4'-P-C4' energy: -145.288 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -122.624 Dist. restrs. and SS energy: 33.934 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3251.436985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.436985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.995570 (E_RNA) where: Base-Base interactions energy: -2247.727 where: short stacking energy: -925.082 Base-Backbone interact. energy: -0.648 local terms energy: -1007.620551 where: bonds (distance) C4'-P energy: -196.350 bonds (distance) P-C4' energy: -170.938 flat angles C4'-P-C4' energy: -207.488 flat angles P-C4'-P energy: -148.471 tors. eta vs tors. theta energy: -284.374 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -3200.438087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.438087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.552431 (E_RNA) where: Base-Base interactions energy: -2251.206 where: short stacking energy: -897.952 Base-Backbone interact. energy: -1.815 local terms energy: -949.531708 where: bonds (distance) C4'-P energy: -149.839 bonds (distance) P-C4' energy: -183.906 flat angles C4'-P-C4' energy: -194.127 flat angles P-C4'-P energy: -136.242 tors. eta vs tors. theta energy: -285.418 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -3052.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.904423 (E_RNA) where: Base-Base interactions energy: -2114.101 where: short stacking energy: -850.364 Base-Backbone interact. energy: -4.974 local terms energy: -940.829307 where: bonds (distance) C4'-P energy: -172.610 bonds (distance) P-C4' energy: -162.032 flat angles C4'-P-C4' energy: -201.494 flat angles P-C4'-P energy: -139.688 tors. eta vs tors. theta energy: -265.006 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2942.084002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.084002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.934056 (E_RNA) where: Base-Base interactions energy: -2028.263 where: short stacking energy: -848.362 Base-Backbone interact. energy: -2.241 local terms energy: -922.429974 where: bonds (distance) C4'-P energy: -163.580 bonds (distance) P-C4' energy: -164.551 flat angles C4'-P-C4' energy: -190.469 flat angles P-C4'-P energy: -131.834 tors. eta vs tors. theta energy: -271.997 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2747.118459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.118459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.009492 (E_RNA) where: Base-Base interactions energy: -1858.177 where: short stacking energy: -762.042 Base-Backbone interact. energy: -5.095 local terms energy: -888.738129 where: bonds (distance) C4'-P energy: -142.760 bonds (distance) P-C4' energy: -189.277 flat angles C4'-P-C4' energy: -186.796 flat angles P-C4'-P energy: -135.823 tors. eta vs tors. theta energy: -234.083 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2667.213753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.213753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.698593 (E_RNA) where: Base-Base interactions energy: -1839.014 where: short stacking energy: -760.771 Base-Backbone interact. energy: -0.875 local terms energy: -829.809644 where: bonds (distance) C4'-P energy: -135.290 bonds (distance) P-C4' energy: -161.317 flat angles C4'-P-C4' energy: -178.137 flat angles P-C4'-P energy: -118.570 tors. eta vs tors. theta energy: -236.495 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2415.854906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.854906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.578112 (E_RNA) where: Base-Base interactions energy: -1668.075 where: short stacking energy: -664.095 Base-Backbone interact. energy: -0.542 local terms energy: -751.961924 where: bonds (distance) C4'-P energy: -162.065 bonds (distance) P-C4' energy: -139.671 flat angles C4'-P-C4' energy: -174.953 flat angles P-C4'-P energy: -88.313 tors. eta vs tors. theta energy: -186.960 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2290.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.732230 (E_RNA) where: Base-Base interactions energy: -1581.506 where: short stacking energy: -636.228 Base-Backbone interact. energy: 2.363 local terms energy: -719.589543 where: bonds (distance) C4'-P energy: -149.297 bonds (distance) P-C4' energy: -142.532 flat angles C4'-P-C4' energy: -171.995 flat angles P-C4'-P energy: -86.036 tors. eta vs tors. theta energy: -169.728 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2191.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.044409 (E_RNA) where: Base-Base interactions energy: -1507.909 where: short stacking energy: -618.747 Base-Backbone interact. energy: -2.241 local terms energy: -707.894987 where: bonds (distance) C4'-P energy: -124.325 bonds (distance) P-C4' energy: -140.298 flat angles C4'-P-C4' energy: -164.915 flat angles P-C4'-P energy: -116.664 tors. eta vs tors. theta energy: -161.693 Dist. restrs. and SS energy: 26.310 (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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1868.046186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.046186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.499191 (E_RNA) where: Base-Base interactions energy: -1270.436 where: short stacking energy: -509.977 Base-Backbone interact. energy: -1.886 local terms energy: -616.176899 where: bonds (distance) C4'-P energy: -136.309 bonds (distance) P-C4' energy: -146.994 flat angles C4'-P-C4' energy: -126.005 flat angles P-C4'-P energy: -79.056 tors. eta vs tors. theta energy: -127.813 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -3224.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.575908 (E_RNA) where: Base-Base interactions energy: -2252.107 where: short stacking energy: -936.937 Base-Backbone interact. energy: -0.610 local terms energy: -975.858212 where: bonds (distance) C4'-P energy: -186.185 bonds (distance) P-C4' energy: -157.754 flat angles C4'-P-C4' energy: -194.298 flat angles P-C4'-P energy: -147.330 tors. eta vs tors. theta energy: -290.291 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -3205.628301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.274826 (E_RNA) where: Base-Base interactions energy: -2234.981 where: short stacking energy: -894.541 Base-Backbone interact. energy: -2.672 local terms energy: -972.622647 where: bonds (distance) C4'-P energy: -176.120 bonds (distance) P-C4' energy: -164.476 flat angles C4'-P-C4' energy: -205.515 flat angles P-C4'-P energy: -138.946 tors. eta vs tors. theta energy: -287.566 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -3079.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.374759 (E_RNA) where: Base-Base interactions energy: -2129.074 where: short stacking energy: -867.843 Base-Backbone interact. energy: -3.688 local terms energy: -951.612866 where: bonds (distance) C4'-P energy: -173.422 bonds (distance) P-C4' energy: -167.321 flat angles C4'-P-C4' energy: -194.850 flat angles P-C4'-P energy: -138.303 tors. eta vs tors. theta energy: -277.716 Dist. restrs. and SS energy: 4.968 (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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2907.294422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.577617 (E_RNA) where: Base-Base interactions energy: -2015.275 where: short stacking energy: -836.464 Base-Backbone interact. energy: -3.200 local terms energy: -894.103184 where: bonds (distance) C4'-P energy: -168.938 bonds (distance) P-C4' energy: -144.035 flat angles C4'-P-C4' energy: -192.871 flat angles P-C4'-P energy: -130.915 tors. eta vs tors. theta energy: -257.344 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2781.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.978014 (E_RNA) where: Base-Base interactions energy: -1910.505 where: short stacking energy: -797.454 Base-Backbone interact. energy: -3.734 local terms energy: -873.739081 where: bonds (distance) C4'-P energy: -132.582 bonds (distance) P-C4' energy: -158.476 flat angles C4'-P-C4' energy: -200.872 flat angles P-C4'-P energy: -127.929 tors. eta vs tors. theta energy: -253.882 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2646.640224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.640224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.643819 (E_RNA) where: Base-Base interactions energy: -1828.138 where: short stacking energy: -757.454 Base-Backbone interact. energy: -1.239 local terms energy: -823.266845 where: bonds (distance) C4'-P energy: -148.493 bonds (distance) P-C4' energy: -154.741 flat angles C4'-P-C4' energy: -160.130 flat angles P-C4'-P energy: -130.624 tors. eta vs tors. theta energy: -229.280 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2427.440297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.440297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.355651 (E_RNA) where: Base-Base interactions energy: -1649.301 where: short stacking energy: -677.937 Base-Backbone interact. energy: -2.944 local terms energy: -783.110309 where: bonds (distance) C4'-P energy: -148.854 bonds (distance) P-C4' energy: -157.859 flat angles C4'-P-C4' energy: -168.853 flat angles P-C4'-P energy: -109.406 tors. eta vs tors. theta energy: -198.138 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2355.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.466300 (E_RNA) where: Base-Base interactions energy: -1608.656 where: short stacking energy: -672.331 Base-Backbone interact. energy: 0.409 local terms energy: -753.218840 where: bonds (distance) C4'-P energy: -141.212 bonds (distance) P-C4' energy: -151.679 flat angles C4'-P-C4' energy: -178.172 flat angles P-C4'-P energy: -85.040 tors. eta vs tors. theta energy: -197.116 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2202.528231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.528231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.940238 (E_RNA) where: Base-Base interactions energy: -1487.232 where: short stacking energy: -608.058 Base-Backbone interact. energy: 2.591 local terms energy: -736.299816 where: bonds (distance) C4'-P energy: -140.107 bonds (distance) P-C4' energy: -162.768 flat angles C4'-P-C4' energy: -163.379 flat angles P-C4'-P energy: -87.026 tors. eta vs tors. theta energy: -183.020 Dist. restrs. and SS energy: 18.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1914.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.205530 (E_RNA) where: Base-Base interactions energy: -1375.056 where: short stacking energy: -549.905 Base-Backbone interact. energy: 1.034 local terms energy: -565.183529 where: bonds (distance) C4'-P energy: -111.469 bonds (distance) P-C4' energy: -111.848 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -66.693 tors. eta vs tors. theta energy: -146.982 Dist. restrs. and SS energy: 24.336 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -3276.491346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.491346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.419633 (E_RNA) where: Base-Base interactions energy: -2247.869 where: short stacking energy: -918.815 Base-Backbone interact. energy: -2.410 local terms energy: -1029.140101 where: bonds (distance) C4'-P energy: -184.024 bonds (distance) P-C4' energy: -199.478 flat angles C4'-P-C4' energy: -203.330 flat angles P-C4'-P energy: -153.898 tors. eta vs tors. theta energy: -288.410 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -3165.467939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.467939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.923649 (E_RNA) where: Base-Base interactions energy: -2168.272 where: short stacking energy: -904.886 Base-Backbone interact. energy: -4.678 local terms energy: -996.973621 where: bonds (distance) C4'-P energy: -177.049 bonds (distance) P-C4' energy: -187.733 flat angles C4'-P-C4' energy: -199.783 flat angles P-C4'-P energy: -150.189 tors. eta vs tors. theta energy: -282.220 Dist. restrs. and SS energy: 4.456 (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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -3039.362106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.362106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.113380 (E_RNA) where: Base-Base interactions energy: -2090.339 where: short stacking energy: -857.529 Base-Backbone interact. energy: -2.239 local terms energy: -953.535273 where: bonds (distance) C4'-P energy: -177.527 bonds (distance) P-C4' energy: -189.293 flat angles C4'-P-C4' energy: -187.970 flat angles P-C4'-P energy: -128.067 tors. eta vs tors. theta energy: -270.679 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2909.395203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.395203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.559676 (E_RNA) where: Base-Base interactions energy: -1990.224 where: short stacking energy: -800.512 Base-Backbone interact. energy: -3.322 local terms energy: -920.013369 where: bonds (distance) C4'-P energy: -157.720 bonds (distance) P-C4' energy: -178.387 flat angles C4'-P-C4' energy: -205.398 flat angles P-C4'-P energy: -126.256 tors. eta vs tors. theta energy: -252.253 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2726.847282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.847282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.721701 (E_RNA) where: Base-Base interactions energy: -1879.693 where: short stacking energy: -767.029 Base-Backbone interact. energy: 4.320 local terms energy: -857.348881 where: bonds (distance) C4'-P energy: -147.236 bonds (distance) P-C4' energy: -170.752 flat angles C4'-P-C4' energy: -174.437 flat angles P-C4'-P energy: -115.451 tors. eta vs tors. theta energy: -249.473 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2719.124964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.124964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.972103 (E_RNA) where: Base-Base interactions energy: -1838.069 where: short stacking energy: -796.400 Base-Backbone interact. energy: -0.447 local terms energy: -884.455554 where: bonds (distance) C4'-P energy: -167.653 bonds (distance) P-C4' energy: -164.485 flat angles C4'-P-C4' energy: -188.988 flat angles P-C4'-P energy: -117.426 tors. eta vs tors. theta energy: -245.904 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2441.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.917640 (E_RNA) where: Base-Base interactions energy: -1682.202 where: short stacking energy: -699.566 Base-Backbone interact. energy: 0.529 local terms energy: -764.243982 where: bonds (distance) C4'-P energy: -129.382 bonds (distance) P-C4' energy: -158.738 flat angles C4'-P-C4' energy: -171.969 flat angles P-C4'-P energy: -118.881 tors. eta vs tors. theta energy: -185.275 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2439.523921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.523921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.349426 (E_RNA) where: Base-Base interactions energy: -1653.320 where: short stacking energy: -673.703 Base-Backbone interact. energy: -0.145 local terms energy: -792.884199 where: bonds (distance) C4'-P energy: -137.705 bonds (distance) P-C4' energy: -156.757 flat angles C4'-P-C4' energy: -166.577 flat angles P-C4'-P energy: -115.046 tors. eta vs tors. theta energy: -216.800 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2183.219583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.219583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.794386 (E_RNA) where: Base-Base interactions energy: -1513.189 where: short stacking energy: -594.233 Base-Backbone interact. energy: 4.266 local terms energy: -688.871770 where: bonds (distance) C4'-P energy: -159.262 bonds (distance) P-C4' energy: -143.278 flat angles C4'-P-C4' energy: -156.019 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -170.614 Dist. restrs. and SS energy: 14.575 (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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1966.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.185460 (E_RNA) where: Base-Base interactions energy: -1344.261 where: short stacking energy: -539.900 Base-Backbone interact. energy: -0.803 local terms energy: -654.121910 where: bonds (distance) C4'-P energy: -143.420 bonds (distance) P-C4' energy: -126.603 flat angles C4'-P-C4' energy: -158.267 flat angles P-C4'-P energy: -71.372 tors. eta vs tors. theta energy: -154.460 Dist. restrs. and SS energy: 32.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -3290.405254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.405254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.870372 (E_RNA) where: Base-Base interactions energy: -2303.644 where: short stacking energy: -930.763 Base-Backbone interact. energy: -2.922 local terms energy: -987.304241 where: bonds (distance) C4'-P energy: -165.340 bonds (distance) P-C4' energy: -185.720 flat angles C4'-P-C4' energy: -214.615 flat angles P-C4'-P energy: -137.162 tors. eta vs tors. theta energy: -284.466 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -3176.738469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.738469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3178.414799 (E_RNA) where: Base-Base interactions energy: -2185.172 where: short stacking energy: -889.106 Base-Backbone interact. energy: -2.732 local terms energy: -990.510096 where: bonds (distance) C4'-P energy: -183.855 bonds (distance) P-C4' energy: -171.585 flat angles C4'-P-C4' energy: -213.904 flat angles P-C4'-P energy: -141.036 tors. eta vs tors. theta energy: -280.130 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -3020.346691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.346691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.387961 (E_RNA) where: Base-Base interactions energy: -2061.952 where: short stacking energy: -851.493 Base-Backbone interact. energy: -5.382 local terms energy: -957.053782 where: bonds (distance) C4'-P energy: -171.867 bonds (distance) P-C4' energy: -187.666 flat angles C4'-P-C4' energy: -198.577 flat angles P-C4'-P energy: -120.189 tors. eta vs tors. theta energy: -278.756 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2922.478269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.478269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.125746 (E_RNA) where: Base-Base interactions energy: -2026.401 where: short stacking energy: -833.103 Base-Backbone interact. energy: 2.426 local terms energy: -902.151411 where: bonds (distance) C4'-P energy: -163.648 bonds (distance) P-C4' energy: -168.307 flat angles C4'-P-C4' energy: -188.379 flat angles P-C4'-P energy: -119.654 tors. eta vs tors. theta energy: -262.164 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2698.301073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.301073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.932264 (E_RNA) where: Base-Base interactions energy: -1847.139 where: short stacking energy: -775.755 Base-Backbone interact. energy: 1.024 local terms energy: -859.817517 where: bonds (distance) C4'-P energy: -156.532 bonds (distance) P-C4' energy: -158.138 flat angles C4'-P-C4' energy: -179.848 flat angles P-C4'-P energy: -112.526 tors. eta vs tors. theta energy: -252.775 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2640.253569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.253569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.143025 (E_RNA) where: Base-Base interactions energy: -1809.816 where: short stacking energy: -741.692 Base-Backbone interact. energy: -3.656 local terms energy: -831.670496 where: bonds (distance) C4'-P energy: -161.212 bonds (distance) P-C4' energy: -153.401 flat angles C4'-P-C4' energy: -173.971 flat angles P-C4'-P energy: -108.868 tors. eta vs tors. theta energy: -234.218 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2447.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.091329 (E_RNA) where: Base-Base interactions energy: -1635.399 where: short stacking energy: -658.507 Base-Backbone interact. energy: 1.581 local terms energy: -820.273894 where: bonds (distance) C4'-P energy: -153.217 bonds (distance) P-C4' energy: -176.485 flat angles C4'-P-C4' energy: -177.241 flat angles P-C4'-P energy: -107.958 tors. eta vs tors. theta energy: -205.373 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2364.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.471008 (E_RNA) where: Base-Base interactions energy: -1636.316 where: short stacking energy: -682.671 Base-Backbone interact. energy: -1.898 local terms energy: -734.257153 where: bonds (distance) C4'-P energy: -151.728 bonds (distance) P-C4' energy: -125.248 flat angles C4'-P-C4' energy: -155.574 flat angles P-C4'-P energy: -101.171 tors. eta vs tors. theta energy: -200.537 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2138.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.906094 (E_RNA) where: Base-Base interactions energy: -1444.550 where: short stacking energy: -559.065 Base-Backbone interact. energy: -0.951 local terms energy: -712.404580 where: bonds (distance) C4'-P energy: -158.527 bonds (distance) P-C4' energy: -132.569 flat angles C4'-P-C4' energy: -175.082 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -162.967 Dist. restrs. and SS energy: 19.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1973.018131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.018131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.407823 (E_RNA) where: Base-Base interactions energy: -1340.437 where: short stacking energy: -527.640 Base-Backbone interact. energy: 0.012 local terms energy: -667.982068 where: bonds (distance) C4'-P energy: -144.342 bonds (distance) P-C4' energy: -122.945 flat angles C4'-P-C4' energy: -154.126 flat angles P-C4'-P energy: -94.633 tors. eta vs tors. theta energy: -151.936 Dist. restrs. and SS energy: 35.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3319.451952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.451952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3324.363474 (E_RNA) where: Base-Base interactions energy: -2329.433 where: short stacking energy: -930.316 Base-Backbone interact. energy: -0.661 local terms energy: -994.269026 where: bonds (distance) C4'-P energy: -157.689 bonds (distance) P-C4' energy: -194.475 flat angles C4'-P-C4' energy: -199.807 flat angles P-C4'-P energy: -142.978 tors. eta vs tors. theta energy: -299.321 Dist. restrs. and SS energy: 4.912 (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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -3176.939484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.939484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.494279 (E_RNA) where: Base-Base interactions energy: -2207.146 where: short stacking energy: -892.003 Base-Backbone interact. energy: -0.515 local terms energy: -973.832844 where: bonds (distance) C4'-P energy: -168.721 bonds (distance) P-C4' energy: -164.444 flat angles C4'-P-C4' energy: -214.574 flat angles P-C4'-P energy: -137.216 tors. eta vs tors. theta energy: -288.877 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -3034.125344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.125344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.973516 (E_RNA) where: Base-Base interactions energy: -2056.482 where: short stacking energy: -839.216 Base-Backbone interact. energy: -4.295 local terms energy: -977.196748 where: bonds (distance) C4'-P energy: -174.838 bonds (distance) P-C4' energy: -181.450 flat angles C4'-P-C4' energy: -207.609 flat angles P-C4'-P energy: -130.542 tors. eta vs tors. theta energy: -282.758 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2929.983043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.983043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.621636 (E_RNA) where: Base-Base interactions energy: -1988.611 where: short stacking energy: -857.125 Base-Backbone interact. energy: -3.411 local terms energy: -942.600025 where: bonds (distance) C4'-P energy: -173.853 bonds (distance) P-C4' energy: -172.052 flat angles C4'-P-C4' energy: -189.170 flat angles P-C4'-P energy: -136.185 tors. eta vs tors. theta energy: -271.340 Dist. restrs. and SS energy: 4.639 (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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2764.001177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.001177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.185078 (E_RNA) where: Base-Base interactions energy: -1880.939 where: short stacking energy: -767.302 Base-Backbone interact. energy: -1.404 local terms energy: -885.842340 where: bonds (distance) C4'-P energy: -170.555 bonds (distance) P-C4' energy: -168.634 flat angles C4'-P-C4' energy: -179.798 flat angles P-C4'-P energy: -126.415 tors. eta vs tors. theta energy: -240.440 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2599.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.422720 (E_RNA) where: Base-Base interactions energy: -1775.313 where: short stacking energy: -727.914 Base-Backbone interact. energy: -2.517 local terms energy: -830.592679 where: bonds (distance) C4'-P energy: -156.875 bonds (distance) P-C4' energy: -160.958 flat angles C4'-P-C4' energy: -184.171 flat angles P-C4'-P energy: -107.328 tors. eta vs tors. theta energy: -221.261 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2489.710436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.710436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.525144 (E_RNA) where: Base-Base interactions energy: -1686.506 where: short stacking energy: -719.734 Base-Backbone interact. energy: -0.835 local terms energy: -809.184213 where: bonds (distance) C4'-P energy: -141.110 bonds (distance) P-C4' energy: -180.053 flat angles C4'-P-C4' energy: -171.283 flat angles P-C4'-P energy: -104.117 tors. eta vs tors. theta energy: -212.621 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2332.851883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.851883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.554078 (E_RNA) where: Base-Base interactions energy: -1581.682 where: short stacking energy: -649.327 Base-Backbone interact. energy: -2.142 local terms energy: -757.729290 where: bonds (distance) C4'-P energy: -139.770 bonds (distance) P-C4' energy: -161.356 flat angles C4'-P-C4' energy: -159.256 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -206.393 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2194.865123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.865123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.709454 (E_RNA) where: Base-Base interactions energy: -1502.783 where: short stacking energy: -594.833 Base-Backbone interact. energy: -2.780 local terms energy: -706.146235 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -147.312 flat angles C4'-P-C4' energy: -172.371 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -162.860 Dist. restrs. and SS energy: 16.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1908.455866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.455866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.798699 (E_RNA) where: Base-Base interactions energy: -1319.346 where: short stacking energy: -500.552 Base-Backbone interact. energy: 1.222 local terms energy: -617.674025 where: bonds (distance) C4'-P energy: -114.846 bonds (distance) P-C4' energy: -121.830 flat angles C4'-P-C4' energy: -136.446 flat angles P-C4'-P energy: -107.118 tors. eta vs tors. theta energy: -137.434 Dist. restrs. and SS energy: 27.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -3291.144831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.144831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3294.230552 (E_RNA) where: Base-Base interactions energy: -2281.289 where: short stacking energy: -949.888 Base-Backbone interact. energy: -3.720 local terms energy: -1009.221351 where: bonds (distance) C4'-P energy: -169.705 bonds (distance) P-C4' energy: -176.986 flat angles C4'-P-C4' energy: -217.070 flat angles P-C4'-P energy: -149.122 tors. eta vs tors. theta energy: -296.338 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -3146.736601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.736601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.390121 (E_RNA) where: Base-Base interactions energy: -2195.716 where: short stacking energy: -888.891 Base-Backbone interact. energy: 1.748 local terms energy: -955.422056 where: bonds (distance) C4'-P energy: -170.222 bonds (distance) P-C4' energy: -171.735 flat angles C4'-P-C4' energy: -196.887 flat angles P-C4'-P energy: -139.018 tors. eta vs tors. theta energy: -277.560 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -3001.998024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.998024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.037113 (E_RNA) where: Base-Base interactions energy: -2042.948 where: short stacking energy: -842.572 Base-Backbone interact. energy: -4.399 local terms energy: -959.689980 where: bonds (distance) C4'-P energy: -172.190 bonds (distance) P-C4' energy: -165.552 flat angles C4'-P-C4' energy: -209.364 flat angles P-C4'-P energy: -135.896 tors. eta vs tors. theta energy: -276.688 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2980.462349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.462349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.260751 (E_RNA) where: Base-Base interactions energy: -2018.237 where: short stacking energy: -849.040 Base-Backbone interact. energy: 0.691 local terms energy: -966.714979 where: bonds (distance) C4'-P energy: -180.178 bonds (distance) P-C4' energy: -174.532 flat angles C4'-P-C4' energy: -197.413 flat angles P-C4'-P energy: -136.495 tors. eta vs tors. theta energy: -278.097 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2767.132367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.262982 (E_RNA) where: Base-Base interactions energy: -1874.415 where: short stacking energy: -781.431 Base-Backbone interact. energy: -5.630 local terms energy: -890.218225 where: bonds (distance) C4'-P energy: -170.979 bonds (distance) P-C4' energy: -172.535 flat angles C4'-P-C4' energy: -180.304 flat angles P-C4'-P energy: -116.105 tors. eta vs tors. theta energy: -250.295 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2627.793571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.793571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.828410 (E_RNA) where: Base-Base interactions energy: -1803.109 where: short stacking energy: -706.101 Base-Backbone interact. energy: 0.226 local terms energy: -829.944679 where: bonds (distance) C4'-P energy: -157.327 bonds (distance) P-C4' energy: -167.194 flat angles C4'-P-C4' energy: -174.487 flat angles P-C4'-P energy: -110.883 tors. eta vs tors. theta energy: -220.053 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2482.203024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.203024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.658673 (E_RNA) where: Base-Base interactions energy: -1728.689 where: short stacking energy: -737.534 Base-Backbone interact. energy: -2.900 local terms energy: -758.069645 where: bonds (distance) C4'-P energy: -126.508 bonds (distance) P-C4' energy: -163.234 flat angles C4'-P-C4' energy: -156.842 flat angles P-C4'-P energy: -92.582 tors. eta vs tors. theta energy: -218.903 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2203.397690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.397690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.487795 (E_RNA) where: Base-Base interactions energy: -1522.405 where: short stacking energy: -636.599 Base-Backbone interact. energy: -1.822 local terms energy: -705.261309 where: bonds (distance) C4'-P energy: -132.646 bonds (distance) P-C4' energy: -144.631 flat angles C4'-P-C4' energy: -160.259 flat angles P-C4'-P energy: -83.608 tors. eta vs tors. theta energy: -184.117 Dist. restrs. and SS energy: 26.090 (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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2259.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.959640 (E_RNA) where: Base-Base interactions energy: -1558.091 where: short stacking energy: -644.574 Base-Backbone interact. energy: -2.434 local terms energy: -703.435371 where: bonds (distance) C4'-P energy: -148.317 bonds (distance) P-C4' energy: -149.005 flat angles C4'-P-C4' energy: -149.576 flat angles P-C4'-P energy: -98.024 tors. eta vs tors. theta energy: -158.514 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1862.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.131937 (E_RNA) where: Base-Base interactions energy: -1276.846 where: short stacking energy: -512.211 Base-Backbone interact. energy: 10.234 local terms energy: -636.519373 where: bonds (distance) C4'-P energy: -127.019 bonds (distance) P-C4' energy: -154.797 flat angles C4'-P-C4' energy: -146.024 flat angles P-C4'-P energy: -85.178 tors. eta vs tors. theta energy: -123.500 Dist. restrs. and SS energy: 40.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3261.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.359781 (E_RNA) where: Base-Base interactions energy: -2271.560 where: short stacking energy: -916.106 Base-Backbone interact. energy: -1.569 local terms energy: -994.230741 where: bonds (distance) C4'-P energy: -192.361 bonds (distance) P-C4' energy: -166.111 flat angles C4'-P-C4' energy: -203.153 flat angles P-C4'-P energy: -144.064 tors. eta vs tors. theta energy: -288.542 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -3148.887522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.887522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.795253 (E_RNA) where: Base-Base interactions energy: -2170.768 where: short stacking energy: -885.126 Base-Backbone interact. energy: -0.655 local terms energy: -980.372172 where: bonds (distance) C4'-P energy: -189.502 bonds (distance) P-C4' energy: -188.784 flat angles C4'-P-C4' energy: -183.700 flat angles P-C4'-P energy: -142.480 tors. eta vs tors. theta energy: -275.906 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2999.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.160130 (E_RNA) where: Base-Base interactions energy: -2048.351 where: short stacking energy: -845.733 Base-Backbone interact. energy: 1.932 local terms energy: -958.741309 where: bonds (distance) C4'-P energy: -158.369 bonds (distance) P-C4' energy: -173.713 flat angles C4'-P-C4' energy: -218.047 flat angles P-C4'-P energy: -133.487 tors. eta vs tors. theta energy: -275.126 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2930.976683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.976683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.231023 (E_RNA) where: Base-Base interactions energy: -2017.698 where: short stacking energy: -841.870 Base-Backbone interact. energy: 5.878 local terms energy: -922.410730 where: bonds (distance) C4'-P energy: -179.173 bonds (distance) P-C4' energy: -167.661 flat angles C4'-P-C4' energy: -188.125 flat angles P-C4'-P energy: -129.202 tors. eta vs tors. theta energy: -258.250 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2797.159276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.159276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.325476 (E_RNA) where: Base-Base interactions energy: -1924.434 where: short stacking energy: -816.128 Base-Backbone interact. energy: -3.405 local terms energy: -875.486601 where: bonds (distance) C4'-P energy: -137.178 bonds (distance) P-C4' energy: -176.113 flat angles C4'-P-C4' energy: -187.821 flat angles P-C4'-P energy: -128.120 tors. eta vs tors. theta energy: -246.255 Dist. restrs. and SS energy: 6.166 (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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2619.932442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.932442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.736232 (E_RNA) where: Base-Base interactions energy: -1791.517 where: short stacking energy: -763.409 Base-Backbone interact. energy: -2.690 local terms energy: -829.528877 where: bonds (distance) C4'-P energy: -142.094 bonds (distance) P-C4' energy: -152.730 flat angles C4'-P-C4' energy: -176.067 flat angles P-C4'-P energy: -120.904 tors. eta vs tors. theta energy: -237.734 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2430.741622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.741622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.859247 (E_RNA) where: Base-Base interactions energy: -1666.348 where: short stacking energy: -682.803 Base-Backbone interact. energy: -2.311 local terms energy: -768.199958 where: bonds (distance) C4'-P energy: -149.627 bonds (distance) P-C4' energy: -140.705 flat angles C4'-P-C4' energy: -164.838 flat angles P-C4'-P energy: -98.960 tors. eta vs tors. theta energy: -214.069 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2230.984496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.984496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.174160 (E_RNA) where: Base-Base interactions energy: -1523.494 where: short stacking energy: -608.674 Base-Backbone interact. energy: -2.884 local terms energy: -725.795931 where: bonds (distance) C4'-P energy: -134.457 bonds (distance) P-C4' energy: -147.625 flat angles C4'-P-C4' energy: -172.138 flat angles P-C4'-P energy: -100.367 tors. eta vs tors. theta energy: -171.209 Dist. restrs. and SS energy: 21.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2254.291882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.291882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.624154 (E_RNA) where: Base-Base interactions energy: -1559.404 where: short stacking energy: -621.335 Base-Backbone interact. energy: -1.738 local terms energy: -701.481497 where: bonds (distance) C4'-P energy: -152.949 bonds (distance) P-C4' energy: -140.686 flat angles C4'-P-C4' energy: -157.411 flat angles P-C4'-P energy: -91.703 tors. eta vs tors. theta energy: -158.732 Dist. restrs. and SS energy: 8.332 (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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1871.026773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.026773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.972077 (E_RNA) where: Base-Base interactions energy: -1285.881 where: short stacking energy: -525.186 Base-Backbone interact. energy: -1.696 local terms energy: -609.395462 where: bonds (distance) C4'-P energy: -146.713 bonds (distance) P-C4' energy: -116.361 flat angles C4'-P-C4' energy: -118.451 flat angles P-C4'-P energy: -93.659 tors. eta vs tors. theta energy: -134.212 Dist. restrs. and SS energy: 25.945 (S_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: 345 Temperature: 0.900000 Total energy: -3269.725903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3269.725903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3276.219670 (E_RNA) where: Base-Base interactions energy: -2276.353 where: short stacking energy: -910.604 Base-Backbone interact. energy: -1.683 local terms energy: -998.184151 where: bonds (distance) C4'-P energy: -171.444 bonds (distance) P-C4' energy: -177.860 flat angles C4'-P-C4' energy: -206.895 flat angles P-C4'-P energy: -145.824 tors. eta vs tors. theta energy: -296.161 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -3162.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.070028 (E_RNA) where: Base-Base interactions energy: -2196.333 where: short stacking energy: -887.296 Base-Backbone interact. energy: -0.666 local terms energy: -969.071324 where: bonds (distance) C4'-P energy: -167.071 bonds (distance) P-C4' energy: -186.541 flat angles C4'-P-C4' energy: -204.022 flat angles P-C4'-P energy: -133.253 tors. eta vs tors. theta energy: -278.184 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -3029.144057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.144057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.264417 (E_RNA) where: Base-Base interactions energy: -2087.494 where: short stacking energy: -845.917 Base-Backbone interact. energy: -5.106 local terms energy: -940.664530 where: bonds (distance) C4'-P energy: -160.962 bonds (distance) P-C4' energy: -178.195 flat angles C4'-P-C4' energy: -205.494 flat angles P-C4'-P energy: -134.553 tors. eta vs tors. theta energy: -261.460 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2954.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.622371 (E_RNA) where: Base-Base interactions energy: -2026.082 where: short stacking energy: -859.912 Base-Backbone interact. energy: -3.737 local terms energy: -926.802439 where: bonds (distance) C4'-P energy: -163.420 bonds (distance) P-C4' energy: -162.740 flat angles C4'-P-C4' energy: -191.415 flat angles P-C4'-P energy: -137.292 tors. eta vs tors. theta energy: -271.935 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2748.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.822879 (E_RNA) where: Base-Base interactions energy: -1867.385 where: short stacking energy: -796.799 Base-Backbone interact. energy: -2.400 local terms energy: -883.038215 where: bonds (distance) C4'-P energy: -178.917 bonds (distance) P-C4' energy: -158.467 flat angles C4'-P-C4' energy: -190.728 flat angles P-C4'-P energy: -109.642 tors. eta vs tors. theta energy: -245.286 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2615.446740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.446740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.323631 (E_RNA) where: Base-Base interactions energy: -1800.967 where: short stacking energy: -733.913 Base-Backbone interact. energy: -5.963 local terms energy: -813.394055 where: bonds (distance) C4'-P energy: -151.413 bonds (distance) P-C4' energy: -153.370 flat angles C4'-P-C4' energy: -178.362 flat angles P-C4'-P energy: -99.331 tors. eta vs tors. theta energy: -230.917 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2405.666123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.666123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.851386 (E_RNA) where: Base-Base interactions energy: -1626.739 where: short stacking energy: -646.540 Base-Backbone interact. energy: -1.268 local terms energy: -783.843902 where: bonds (distance) C4'-P energy: -159.041 bonds (distance) P-C4' energy: -163.194 flat angles C4'-P-C4' energy: -162.350 flat angles P-C4'-P energy: -107.298 tors. eta vs tors. theta energy: -191.962 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2274.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.327689 (E_RNA) where: Base-Base interactions energy: -1557.941 where: short stacking energy: -610.106 Base-Backbone interact. energy: -2.907 local terms energy: -728.479708 where: bonds (distance) C4'-P energy: -125.800 bonds (distance) P-C4' energy: -149.337 flat angles C4'-P-C4' energy: -153.183 flat angles P-C4'-P energy: -124.410 tors. eta vs tors. theta energy: -175.749 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2140.381729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.381729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.955367 (E_RNA) where: Base-Base interactions energy: -1460.932 where: short stacking energy: -596.492 Base-Backbone interact. energy: -6.352 local terms energy: -700.671892 where: bonds (distance) C4'-P energy: -130.703 bonds (distance) P-C4' energy: -155.291 flat angles C4'-P-C4' energy: -169.824 flat angles P-C4'-P energy: -89.838 tors. eta vs tors. theta energy: -155.016 Dist. restrs. and SS energy: 27.574 (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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1943.164701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.164701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.677752 (E_RNA) where: Base-Base interactions energy: -1298.373 where: short stacking energy: -509.581 Base-Backbone interact. energy: 0.457 local terms energy: -676.761710 where: bonds (distance) C4'-P energy: -144.088 bonds (distance) P-C4' energy: -138.244 flat angles C4'-P-C4' energy: -161.768 flat angles P-C4'-P energy: -95.515 tors. eta vs tors. theta energy: -137.147 Dist. restrs. and SS energy: 31.513 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -3227.328779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.328779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.718190 (E_RNA) where: Base-Base interactions energy: -2211.789 where: short stacking energy: -890.849 Base-Backbone interact. energy: 1.753 local terms energy: -1019.681526 where: bonds (distance) C4'-P energy: -192.849 bonds (distance) P-C4' energy: -187.946 flat angles C4'-P-C4' energy: -201.464 flat angles P-C4'-P energy: -146.618 tors. eta vs tors. theta energy: -290.805 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -3217.573125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.573125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.764950 (E_RNA) where: Base-Base interactions energy: -2222.169 where: short stacking energy: -894.511 Base-Backbone interact. energy: -5.355 local terms energy: -994.240944 where: bonds (distance) C4'-P energy: -181.424 bonds (distance) P-C4' energy: -172.896 flat angles C4'-P-C4' energy: -206.710 flat angles P-C4'-P energy: -143.874 tors. eta vs tors. theta energy: -289.337 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -3061.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.750785 (E_RNA) where: Base-Base interactions energy: -2102.947 where: short stacking energy: -851.772 Base-Backbone interact. energy: -3.726 local terms energy: -958.077441 where: bonds (distance) C4'-P energy: -172.759 bonds (distance) P-C4' energy: -187.995 flat angles C4'-P-C4' energy: -198.198 flat angles P-C4'-P energy: -132.722 tors. eta vs tors. theta energy: -266.404 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2903.654867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.654867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.360540 (E_RNA) where: Base-Base interactions energy: -1987.213 where: short stacking energy: -800.279 Base-Backbone interact. energy: -2.831 local terms energy: -916.316600 where: bonds (distance) C4'-P energy: -170.639 bonds (distance) P-C4' energy: -173.322 flat angles C4'-P-C4' energy: -191.131 flat angles P-C4'-P energy: -131.328 tors. eta vs tors. theta energy: -249.897 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2770.352968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.352968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.467374 (E_RNA) where: Base-Base interactions energy: -1885.048 where: short stacking energy: -786.652 Base-Backbone interact. energy: -2.786 local terms energy: -888.633661 where: bonds (distance) C4'-P energy: -177.328 bonds (distance) P-C4' energy: -154.203 flat angles C4'-P-C4' energy: -189.479 flat angles P-C4'-P energy: -117.996 tors. eta vs tors. theta energy: -249.628 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2592.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.202361 (E_RNA) where: Base-Base interactions energy: -1721.929 where: short stacking energy: -725.494 Base-Backbone interact. energy: -1.901 local terms energy: -877.371787 where: bonds (distance) C4'-P energy: -159.219 bonds (distance) P-C4' energy: -160.307 flat angles C4'-P-C4' energy: -198.896 flat angles P-C4'-P energy: -113.561 tors. eta vs tors. theta energy: -245.389 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2411.319365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.319365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.506691 (E_RNA) where: Base-Base interactions energy: -1623.616 where: short stacking energy: -685.440 Base-Backbone interact. energy: -1.528 local terms energy: -791.362612 where: bonds (distance) C4'-P energy: -141.755 bonds (distance) P-C4' energy: -159.192 flat angles C4'-P-C4' energy: -175.241 flat angles P-C4'-P energy: -105.683 tors. eta vs tors. theta energy: -209.492 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2252.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.638589 (E_RNA) where: Base-Base interactions energy: -1544.467 where: short stacking energy: -592.055 Base-Backbone interact. energy: -2.668 local terms energy: -720.502889 where: bonds (distance) C4'-P energy: -149.319 bonds (distance) P-C4' energy: -138.560 flat angles C4'-P-C4' energy: -164.155 flat angles P-C4'-P energy: -90.212 tors. eta vs tors. theta energy: -178.257 Dist. restrs. and SS energy: 14.739 (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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2158.762386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.762386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.436520 (E_RNA) where: Base-Base interactions energy: -1469.509 where: short stacking energy: -612.094 Base-Backbone interact. energy: -4.719 local terms energy: -701.208846 where: bonds (distance) C4'-P energy: -128.672 bonds (distance) P-C4' energy: -156.354 flat angles C4'-P-C4' energy: -148.240 flat angles P-C4'-P energy: -96.027 tors. eta vs tors. theta energy: -171.916 Dist. restrs. and SS energy: 16.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1944.870097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.870097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.517150 (E_RNA) where: Base-Base interactions energy: -1330.764 where: short stacking energy: -535.514 Base-Backbone interact. energy: 0.415 local terms energy: -646.168372 where: bonds (distance) C4'-P energy: -127.969 bonds (distance) P-C4' energy: -169.660 flat angles C4'-P-C4' energy: -156.439 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -146.264 Dist. restrs. and SS energy: 31.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3248.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.133571 (E_RNA) where: Base-Base interactions energy: -2237.838 where: short stacking energy: -908.422 Base-Backbone interact. energy: -1.830 local terms energy: -1011.465696 where: bonds (distance) C4'-P energy: -185.630 bonds (distance) P-C4' energy: -189.324 flat angles C4'-P-C4' energy: -201.654 flat angles P-C4'-P energy: -138.755 tors. eta vs tors. theta energy: -296.103 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -3218.179525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.179525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.476209 (E_RNA) where: Base-Base interactions energy: -2246.116 where: short stacking energy: -898.660 Base-Backbone interact. energy: -3.208 local terms energy: -973.152267 where: bonds (distance) C4'-P energy: -175.327 bonds (distance) P-C4' energy: -177.597 flat angles C4'-P-C4' energy: -195.100 flat angles P-C4'-P energy: -140.094 tors. eta vs tors. theta energy: -285.035 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -3037.625205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.625205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.910229 (E_RNA) where: Base-Base interactions energy: -2125.882 where: short stacking energy: -827.708 Base-Backbone interact. energy: -3.803 local terms energy: -910.225607 where: bonds (distance) C4'-P energy: -169.412 bonds (distance) P-C4' energy: -169.108 flat angles C4'-P-C4' energy: -196.679 flat angles P-C4'-P energy: -123.430 tors. eta vs tors. theta energy: -251.597 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2917.238202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.238202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.344945 (E_RNA) where: Base-Base interactions energy: -1998.302 where: short stacking energy: -830.070 Base-Backbone interact. energy: -5.265 local terms energy: -915.777761 where: bonds (distance) C4'-P energy: -155.661 bonds (distance) P-C4' energy: -159.383 flat angles C4'-P-C4' energy: -200.406 flat angles P-C4'-P energy: -138.999 tors. eta vs tors. theta energy: -261.329 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2792.230007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.016280 (E_RNA) where: Base-Base interactions energy: -1925.185 where: short stacking energy: -797.290 Base-Backbone interact. energy: -1.579 local terms energy: -869.253117 where: bonds (distance) C4'-P energy: -147.280 bonds (distance) P-C4' energy: -163.947 flat angles C4'-P-C4' energy: -197.346 flat angles P-C4'-P energy: -115.538 tors. eta vs tors. theta energy: -245.142 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2622.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.310688 (E_RNA) where: Base-Base interactions energy: -1772.024 where: short stacking energy: -747.078 Base-Backbone interact. energy: 3.088 local terms energy: -862.373972 where: bonds (distance) C4'-P energy: -151.426 bonds (distance) P-C4' energy: -173.319 flat angles C4'-P-C4' energy: -179.370 flat angles P-C4'-P energy: -108.850 tors. eta vs tors. theta energy: -249.410 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2424.943519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.943519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.007872 (E_RNA) where: Base-Base interactions energy: -1604.217 where: short stacking energy: -649.066 Base-Backbone interact. energy: -0.532 local terms energy: -827.258130 where: bonds (distance) C4'-P energy: -167.567 bonds (distance) P-C4' energy: -169.300 flat angles C4'-P-C4' energy: -170.097 flat angles P-C4'-P energy: -123.391 tors. eta vs tors. theta energy: -196.903 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2278.676656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.676656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.663599 (E_RNA) where: Base-Base interactions energy: -1554.016 where: short stacking energy: -643.506 Base-Backbone interact. energy: 0.786 local terms energy: -741.433462 where: bonds (distance) C4'-P energy: -145.370 bonds (distance) P-C4' energy: -152.621 flat angles C4'-P-C4' energy: -170.519 flat angles P-C4'-P energy: -101.022 tors. eta vs tors. theta energy: -171.902 Dist. restrs. and SS energy: 15.987 (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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2192.074730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.074730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.909288 (E_RNA) where: Base-Base interactions energy: -1475.389 where: short stacking energy: -599.275 Base-Backbone interact. energy: 3.593 local terms energy: -737.112945 where: bonds (distance) C4'-P energy: -142.120 bonds (distance) P-C4' energy: -152.657 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -116.541 tors. eta vs tors. theta energy: -166.983 Dist. restrs. and SS energy: 16.835 (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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1939.935655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.935655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.360845 (E_RNA) where: Base-Base interactions energy: -1316.654 where: short stacking energy: -510.851 Base-Backbone interact. energy: -3.905 local terms energy: -645.800986 where: bonds (distance) C4'-P energy: -154.122 bonds (distance) P-C4' energy: -127.774 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -147.240 Dist. restrs. and SS energy: 26.425 (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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3261.474360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.474360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.207490 (E_RNA) where: Base-Base interactions energy: -2234.300 where: short stacking energy: -906.970 Base-Backbone interact. energy: -3.814 local terms energy: -1025.093624 where: bonds (distance) C4'-P energy: -183.527 bonds (distance) P-C4' energy: -191.540 flat angles C4'-P-C4' energy: -208.160 flat angles P-C4'-P energy: -144.381 tors. eta vs tors. theta energy: -297.486 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -3236.916596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.916596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.609841 (E_RNA) where: Base-Base interactions energy: -2265.710 where: short stacking energy: -939.423 Base-Backbone interact. energy: -0.279 local terms energy: -976.621401 where: bonds (distance) C4'-P energy: -183.239 bonds (distance) P-C4' energy: -175.626 flat angles C4'-P-C4' energy: -189.913 flat angles P-C4'-P energy: -136.644 tors. eta vs tors. theta energy: -291.200 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -3047.746736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.746736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.462147 (E_RNA) where: Base-Base interactions energy: -2093.996 where: short stacking energy: -858.032 Base-Backbone interact. energy: -0.312 local terms energy: -956.153891 where: bonds (distance) C4'-P energy: -166.511 bonds (distance) P-C4' energy: -174.215 flat angles C4'-P-C4' energy: -211.939 flat angles P-C4'-P energy: -133.668 tors. eta vs tors. theta energy: -269.821 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2915.491439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.491439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.765265 (E_RNA) where: Base-Base interactions energy: -1967.614 where: short stacking energy: -827.196 Base-Backbone interact. energy: -2.728 local terms energy: -950.423457 where: bonds (distance) C4'-P energy: -159.920 bonds (distance) P-C4' energy: -184.553 flat angles C4'-P-C4' energy: -200.970 flat angles P-C4'-P energy: -138.625 tors. eta vs tors. theta energy: -266.355 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2811.939898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.939898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.762665 (E_RNA) where: Base-Base interactions energy: -1929.153 where: short stacking energy: -783.451 Base-Backbone interact. energy: 4.521 local terms energy: -891.131102 where: bonds (distance) C4'-P energy: -158.875 bonds (distance) P-C4' energy: -164.598 flat angles C4'-P-C4' energy: -191.859 flat angles P-C4'-P energy: -134.230 tors. eta vs tors. theta energy: -241.568 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2537.894121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.894121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.655217 (E_RNA) where: Base-Base interactions energy: -1745.037 where: short stacking energy: -711.143 Base-Backbone interact. energy: -1.226 local terms energy: -796.392594 where: bonds (distance) C4'-P energy: -158.010 bonds (distance) P-C4' energy: -150.190 flat angles C4'-P-C4' energy: -184.553 flat angles P-C4'-P energy: -99.758 tors. eta vs tors. theta energy: -203.882 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2436.978909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.978909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.045762 (E_RNA) where: Base-Base interactions energy: -1625.617 where: short stacking energy: -674.072 Base-Backbone interact. energy: -1.754 local terms energy: -817.675029 where: bonds (distance) C4'-P energy: -153.975 bonds (distance) P-C4' energy: -162.290 flat angles C4'-P-C4' energy: -168.280 flat angles P-C4'-P energy: -122.679 tors. eta vs tors. theta energy: -210.452 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2332.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.676222 (E_RNA) where: Base-Base interactions energy: -1600.744 where: short stacking energy: -645.218 Base-Backbone interact. energy: -2.816 local terms energy: -736.115546 where: bonds (distance) C4'-P energy: -131.416 bonds (distance) P-C4' energy: -136.234 flat angles C4'-P-C4' energy: -178.246 flat angles P-C4'-P energy: -104.213 tors. eta vs tors. theta energy: -186.007 Dist. restrs. and SS energy: 6.921 (S_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: -2137.679196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.679196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.582385 (E_RNA) where: Base-Base interactions energy: -1441.081 where: short stacking energy: -562.671 Base-Backbone interact. energy: 5.472 local terms energy: -716.973086 where: bonds (distance) C4'-P energy: -141.828 bonds (distance) P-C4' energy: -158.873 flat angles C4'-P-C4' energy: -166.715 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -162.677 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1915.392758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.392758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.831966 (E_RNA) where: Base-Base interactions energy: -1332.764 where: short stacking energy: -542.836 Base-Backbone interact. energy: -0.076 local terms energy: -613.992007 where: bonds (distance) C4'-P energy: -114.770 bonds (distance) P-C4' energy: -129.304 flat angles C4'-P-C4' energy: -130.560 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -152.864 Dist. restrs. and SS energy: 31.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3238.873513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.873513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.017873 (E_RNA) where: Base-Base interactions energy: -2245.732 where: short stacking energy: -922.379 Base-Backbone interact. energy: -1.968 local terms energy: -993.317614 where: bonds (distance) C4'-P energy: -162.722 bonds (distance) P-C4' energy: -177.547 flat angles C4'-P-C4' energy: -216.890 flat angles P-C4'-P energy: -149.058 tors. eta vs tors. theta energy: -287.101 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -3212.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.952058 (E_RNA) where: Base-Base interactions energy: -2250.439 where: short stacking energy: -915.150 Base-Backbone interact. energy: -0.759 local terms energy: -965.753578 where: bonds (distance) C4'-P energy: -172.103 bonds (distance) P-C4' energy: -174.481 flat angles C4'-P-C4' energy: -208.894 flat angles P-C4'-P energy: -122.574 tors. eta vs tors. theta energy: -287.702 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -3057.212066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.212066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.680393 (E_RNA) where: Base-Base interactions energy: -2143.400 where: short stacking energy: -884.213 Base-Backbone interact. energy: 1.470 local terms energy: -918.750252 where: bonds (distance) C4'-P energy: -152.647 bonds (distance) P-C4' energy: -174.700 flat angles C4'-P-C4' energy: -187.740 flat angles P-C4'-P energy: -129.890 tors. eta vs tors. theta energy: -273.774 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2920.571117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.571117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.419107 (E_RNA) where: Base-Base interactions energy: -2033.955 where: short stacking energy: -841.131 Base-Backbone interact. energy: -4.240 local terms energy: -887.224402 where: bonds (distance) C4'-P energy: -152.745 bonds (distance) P-C4' energy: -165.279 flat angles C4'-P-C4' energy: -186.333 flat angles P-C4'-P energy: -119.875 tors. eta vs tors. theta energy: -262.992 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2799.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.432517 (E_RNA) where: Base-Base interactions energy: -1921.062 where: short stacking energy: -799.677 Base-Backbone interact. energy: -3.961 local terms energy: -878.409569 where: bonds (distance) C4'-P energy: -150.599 bonds (distance) P-C4' energy: -161.288 flat angles C4'-P-C4' energy: -178.487 flat angles P-C4'-P energy: -131.325 tors. eta vs tors. theta energy: -256.710 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2545.619063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.619063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.372739 (E_RNA) where: Base-Base interactions energy: -1728.435 where: short stacking energy: -710.549 Base-Backbone interact. energy: -2.781 local terms energy: -818.156659 where: bonds (distance) C4'-P energy: -148.943 bonds (distance) P-C4' energy: -147.800 flat angles C4'-P-C4' energy: -184.085 flat angles P-C4'-P energy: -106.710 tors. eta vs tors. theta energy: -230.618 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2452.575736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.575736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.164037 (E_RNA) where: Base-Base interactions energy: -1675.120 where: short stacking energy: -707.115 Base-Backbone interact. energy: 3.026 local terms energy: -791.069603 where: bonds (distance) C4'-P energy: -134.966 bonds (distance) P-C4' energy: -128.401 flat angles C4'-P-C4' energy: -191.293 flat angles P-C4'-P energy: -119.680 tors. eta vs tors. theta energy: -216.729 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2265.917520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.917520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.694825 (E_RNA) where: Base-Base interactions energy: -1543.282 where: short stacking energy: -636.800 Base-Backbone interact. energy: -2.952 local terms energy: -741.460137 where: bonds (distance) C4'-P energy: -126.871 bonds (distance) P-C4' energy: -150.772 flat angles C4'-P-C4' energy: -155.180 flat angles P-C4'-P energy: -115.271 tors. eta vs tors. theta energy: -193.366 Dist. restrs. and SS energy: 21.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2191.189209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.189209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.827047 (E_RNA) where: Base-Base interactions energy: -1458.490 where: short stacking energy: -586.301 Base-Backbone interact. energy: 1.279 local terms energy: -750.615994 where: bonds (distance) C4'-P energy: -162.053 bonds (distance) P-C4' energy: -151.952 flat angles C4'-P-C4' energy: -160.659 flat angles P-C4'-P energy: -96.260 tors. eta vs tors. theta energy: -179.692 Dist. restrs. and SS energy: 16.638 (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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1856.097921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.097921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.855185 (E_RNA) where: Base-Base interactions energy: -1266.315 where: short stacking energy: -498.350 Base-Backbone interact. energy: -1.823 local terms energy: -613.716679 where: bonds (distance) C4'-P energy: -121.240 bonds (distance) P-C4' energy: -155.478 flat angles C4'-P-C4' energy: -126.936 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -128.405 Dist. restrs. and SS energy: 25.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3242.057903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.061152 (E_RNA) where: Base-Base interactions energy: -2225.490 where: short stacking energy: -910.445 Base-Backbone interact. energy: -2.170 local terms energy: -1016.401304 where: bonds (distance) C4'-P energy: -200.263 bonds (distance) P-C4' energy: -175.342 flat angles C4'-P-C4' energy: -198.874 flat angles P-C4'-P energy: -151.785 tors. eta vs tors. theta energy: -290.137 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -3226.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3230.476872 (E_RNA) where: Base-Base interactions energy: -2239.973 where: short stacking energy: -912.143 Base-Backbone interact. energy: -3.489 local terms energy: -987.014479 where: bonds (distance) C4'-P energy: -166.722 bonds (distance) P-C4' energy: -181.487 flat angles C4'-P-C4' energy: -201.971 flat angles P-C4'-P energy: -149.030 tors. eta vs tors. theta energy: -287.805 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -3013.351297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.351297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.540771 (E_RNA) where: Base-Base interactions energy: -2105.759 where: short stacking energy: -866.512 Base-Backbone interact. energy: -2.398 local terms energy: -909.383648 where: bonds (distance) C4'-P energy: -163.233 bonds (distance) P-C4' energy: -173.768 flat angles C4'-P-C4' energy: -183.652 flat angles P-C4'-P energy: -124.570 tors. eta vs tors. theta energy: -264.161 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2941.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.010461 (E_RNA) where: Base-Base interactions energy: -2044.953 where: short stacking energy: -817.936 Base-Backbone interact. energy: -3.732 local terms energy: -896.326046 where: bonds (distance) C4'-P energy: -143.622 bonds (distance) P-C4' energy: -172.095 flat angles C4'-P-C4' energy: -182.705 flat angles P-C4'-P energy: -135.427 tors. eta vs tors. theta energy: -262.478 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2804.921091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.921091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.620722 (E_RNA) where: Base-Base interactions energy: -1918.421 where: short stacking energy: -815.874 Base-Backbone interact. energy: -0.949 local terms energy: -891.250619 where: bonds (distance) C4'-P energy: -156.283 bonds (distance) P-C4' energy: -167.991 flat angles C4'-P-C4' energy: -195.744 flat angles P-C4'-P energy: -121.027 tors. eta vs tors. theta energy: -250.205 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2556.726150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.726150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.558438 (E_RNA) where: Base-Base interactions energy: -1724.829 where: short stacking energy: -694.704 Base-Backbone interact. energy: -4.041 local terms energy: -832.688712 where: bonds (distance) C4'-P energy: -164.487 bonds (distance) P-C4' energy: -165.927 flat angles C4'-P-C4' energy: -178.074 flat angles P-C4'-P energy: -116.249 tors. eta vs tors. theta energy: -207.952 Dist. restrs. and SS energy: 4.832 (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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2447.813871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.813871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.748474 (E_RNA) where: Base-Base interactions energy: -1633.894 where: short stacking energy: -662.101 Base-Backbone interact. energy: -0.240 local terms energy: -820.615003 where: bonds (distance) C4'-P energy: -155.823 bonds (distance) P-C4' energy: -167.134 flat angles C4'-P-C4' energy: -171.088 flat angles P-C4'-P energy: -122.147 tors. eta vs tors. theta energy: -204.423 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2285.544858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.544858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.751588 (E_RNA) where: Base-Base interactions energy: -1524.021 where: short stacking energy: -606.716 Base-Backbone interact. energy: -1.654 local terms energy: -780.076578 where: bonds (distance) C4'-P energy: -151.395 bonds (distance) P-C4' energy: -159.125 flat angles C4'-P-C4' energy: -180.207 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -188.177 Dist. restrs. and SS energy: 20.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2184.025422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.025422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.084161 (E_RNA) where: Base-Base interactions energy: -1454.190 where: short stacking energy: -567.644 Base-Backbone interact. energy: -1.256 local terms energy: -742.638105 where: bonds (distance) C4'-P energy: -163.756 bonds (distance) P-C4' energy: -165.522 flat angles C4'-P-C4' energy: -150.621 flat angles P-C4'-P energy: -98.076 tors. eta vs tors. theta energy: -164.663 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1816.350228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.350228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.585018 (E_RNA) where: Base-Base interactions energy: -1220.739 where: short stacking energy: -512.599 Base-Backbone interact. energy: 6.782 local terms energy: -647.628158 where: bonds (distance) C4'-P energy: -130.491 bonds (distance) P-C4' energy: -150.157 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -145.502 Dist. restrs. and SS energy: 45.235 (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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3222.096248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.096248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3224.851308 (E_RNA) where: Base-Base interactions energy: -2207.348 where: short stacking energy: -899.127 Base-Backbone interact. energy: -3.361 local terms energy: -1014.142307 where: bonds (distance) C4'-P energy: -191.422 bonds (distance) P-C4' energy: -177.377 flat angles C4'-P-C4' energy: -203.954 flat angles P-C4'-P energy: -143.493 tors. eta vs tors. theta energy: -297.897 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -3185.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.372328 (E_RNA) where: Base-Base interactions energy: -2221.841 where: short stacking energy: -904.457 Base-Backbone interact. energy: 1.644 local terms energy: -968.175878 where: bonds (distance) C4'-P energy: -180.177 bonds (distance) P-C4' energy: -162.722 flat angles C4'-P-C4' energy: -201.822 flat angles P-C4'-P energy: -141.758 tors. eta vs tors. theta energy: -281.697 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -3027.645852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.645852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.761946 (E_RNA) where: Base-Base interactions energy: -2088.040 where: short stacking energy: -850.966 Base-Backbone interact. energy: 0.279 local terms energy: -944.001409 where: bonds (distance) C4'-P energy: -157.445 bonds (distance) P-C4' energy: -166.113 flat angles C4'-P-C4' energy: -209.156 flat angles P-C4'-P energy: -149.952 tors. eta vs tors. theta energy: -261.335 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2941.841841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.608923 (E_RNA) where: Base-Base interactions energy: -1994.774 where: short stacking energy: -812.871 Base-Backbone interact. energy: -6.391 local terms energy: -944.444021 where: bonds (distance) C4'-P energy: -174.967 bonds (distance) P-C4' energy: -181.933 flat angles C4'-P-C4' energy: -199.253 flat angles P-C4'-P energy: -116.830 tors. eta vs tors. theta energy: -271.462 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2781.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.669121 (E_RNA) where: Base-Base interactions energy: -1903.500 where: short stacking energy: -790.272 Base-Backbone interact. energy: 5.982 local terms energy: -888.151335 where: bonds (distance) C4'-P energy: -139.949 bonds (distance) P-C4' energy: -167.876 flat angles C4'-P-C4' energy: -197.281 flat angles P-C4'-P energy: -126.604 tors. eta vs tors. theta energy: -256.442 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2577.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.058072 (E_RNA) where: Base-Base interactions energy: -1741.306 where: short stacking energy: -728.503 Base-Backbone interact. energy: -2.586 local terms energy: -838.166115 where: bonds (distance) C4'-P energy: -170.092 bonds (distance) P-C4' energy: -158.961 flat angles C4'-P-C4' energy: -186.662 flat angles P-C4'-P energy: -102.993 tors. eta vs tors. theta energy: -219.457 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2423.500972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.500972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.270136 (E_RNA) where: Base-Base interactions energy: -1642.228 where: short stacking energy: -681.531 Base-Backbone interact. energy: 1.680 local terms energy: -789.722412 where: bonds (distance) C4'-P energy: -151.358 bonds (distance) P-C4' energy: -135.347 flat angles C4'-P-C4' energy: -177.653 flat angles P-C4'-P energy: -115.168 tors. eta vs tors. theta energy: -210.197 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2358.233283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.233283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.184153 (E_RNA) where: Base-Base interactions energy: -1591.884 where: short stacking energy: -652.058 Base-Backbone interact. energy: 0.514 local terms energy: -773.814652 where: bonds (distance) C4'-P energy: -156.665 bonds (distance) P-C4' energy: -148.950 flat angles C4'-P-C4' energy: -154.980 flat angles P-C4'-P energy: -102.630 tors. eta vs tors. theta energy: -210.590 Dist. restrs. and SS energy: 6.951 (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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2174.457507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.457507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.128491 (E_RNA) where: Base-Base interactions energy: -1473.896 where: short stacking energy: -607.543 Base-Backbone interact. energy: -0.901 local terms energy: -731.331123 where: bonds (distance) C4'-P energy: -154.450 bonds (distance) P-C4' energy: -120.316 flat angles C4'-P-C4' energy: -161.276 flat angles P-C4'-P energy: -108.388 tors. eta vs tors. theta energy: -186.902 Dist. restrs. and SS energy: 31.671 (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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1785.352163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.352163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.707003 (E_RNA) where: Base-Base interactions energy: -1233.557 where: short stacking energy: -493.129 Base-Backbone interact. energy: 5.174 local terms energy: -580.324303 where: bonds (distance) C4'-P energy: -136.467 bonds (distance) P-C4' energy: -101.432 flat angles C4'-P-C4' energy: -140.712 flat angles P-C4'-P energy: -86.578 tors. eta vs tors. theta energy: -115.136 Dist. restrs. and SS energy: 23.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3258.278261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.278261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.979287 (E_RNA) where: Base-Base interactions energy: -2233.223 where: short stacking energy: -922.675 Base-Backbone interact. energy: -1.742 local terms energy: -1027.014038 where: bonds (distance) C4'-P energy: -185.546 bonds (distance) P-C4' energy: -177.742 flat angles C4'-P-C4' energy: -216.509 flat angles P-C4'-P energy: -139.003 tors. eta vs tors. theta energy: -308.214 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -3196.358365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.358365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.476045 (E_RNA) where: Base-Base interactions energy: -2226.532 where: short stacking energy: -915.269 Base-Backbone interact. energy: -6.550 local terms energy: -968.394155 where: bonds (distance) C4'-P energy: -169.891 bonds (distance) P-C4' energy: -163.760 flat angles C4'-P-C4' energy: -204.156 flat angles P-C4'-P energy: -147.540 tors. eta vs tors. theta energy: -283.047 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -3064.514521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.514521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.988095 (E_RNA) where: Base-Base interactions energy: -2098.226 where: short stacking energy: -852.842 Base-Backbone interact. energy: -1.793 local terms energy: -967.969515 where: bonds (distance) C4'-P energy: -189.655 bonds (distance) P-C4' energy: -171.005 flat angles C4'-P-C4' energy: -204.636 flat angles P-C4'-P energy: -133.122 tors. eta vs tors. theta energy: -269.551 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2920.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.467010 (E_RNA) where: Base-Base interactions energy: -2014.668 where: short stacking energy: -809.582 Base-Backbone interact. energy: -2.943 local terms energy: -906.855346 where: bonds (distance) C4'-P energy: -174.722 bonds (distance) P-C4' energy: -169.562 flat angles C4'-P-C4' energy: -192.115 flat angles P-C4'-P energy: -115.926 tors. eta vs tors. theta energy: -254.530 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2777.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.092157 (E_RNA) where: Base-Base interactions energy: -1911.751 where: short stacking energy: -783.130 Base-Backbone interact. energy: 0.427 local terms energy: -869.768468 where: bonds (distance) C4'-P energy: -163.871 bonds (distance) P-C4' energy: -169.444 flat angles C4'-P-C4' energy: -180.181 flat angles P-C4'-P energy: -110.842 tors. eta vs tors. theta energy: -245.430 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2603.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.676137 (E_RNA) where: Base-Base interactions energy: -1778.646 where: short stacking energy: -752.949 Base-Backbone interact. energy: 0.491 local terms energy: -828.521241 where: bonds (distance) C4'-P energy: -145.694 bonds (distance) P-C4' energy: -153.752 flat angles C4'-P-C4' energy: -180.020 flat angles P-C4'-P energy: -109.513 tors. eta vs tors. theta energy: -239.542 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2407.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.458005 (E_RNA) where: Base-Base interactions energy: -1643.071 where: short stacking energy: -672.748 Base-Backbone interact. energy: 2.852 local terms energy: -774.239227 where: bonds (distance) C4'-P energy: -139.820 bonds (distance) P-C4' energy: -153.156 flat angles C4'-P-C4' energy: -167.801 flat angles P-C4'-P energy: -109.448 tors. eta vs tors. theta energy: -204.015 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2362.390256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.390256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.243226 (E_RNA) where: Base-Base interactions energy: -1599.434 where: short stacking energy: -663.192 Base-Backbone interact. energy: 0.359 local terms energy: -768.168397 where: bonds (distance) C4'-P energy: -141.661 bonds (distance) P-C4' energy: -143.871 flat angles C4'-P-C4' energy: -170.107 flat angles P-C4'-P energy: -111.242 tors. eta vs tors. theta energy: -201.288 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2212.698591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.698591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.375643 (E_RNA) where: Base-Base interactions energy: -1504.095 where: short stacking energy: -642.377 Base-Backbone interact. energy: -2.317 local terms energy: -716.963567 where: bonds (distance) C4'-P energy: -149.646 bonds (distance) P-C4' energy: -136.530 flat angles C4'-P-C4' energy: -152.950 flat angles P-C4'-P energy: -94.476 tors. eta vs tors. theta energy: -183.361 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1894.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.885474 (E_RNA) where: Base-Base interactions energy: -1273.367 where: short stacking energy: -525.878 Base-Backbone interact. energy: 2.412 local terms energy: -657.931155 where: bonds (distance) C4'-P energy: -130.665 bonds (distance) P-C4' energy: -132.504 flat angles C4'-P-C4' energy: -143.961 flat angles P-C4'-P energy: -100.997 tors. eta vs tors. theta energy: -149.805 Dist. restrs. and SS energy: 34.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -3258.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.003531 (E_RNA) where: Base-Base interactions energy: -2262.880 where: short stacking energy: -922.280 Base-Backbone interact. energy: 0.235 local terms energy: -998.358560 where: bonds (distance) C4'-P energy: -189.883 bonds (distance) P-C4' energy: -189.842 flat angles C4'-P-C4' energy: -199.723 flat angles P-C4'-P energy: -132.780 tors. eta vs tors. theta energy: -286.131 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -3231.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3234.809282 (E_RNA) where: Base-Base interactions energy: -2249.662 where: short stacking energy: -914.849 Base-Backbone interact. energy: -2.876 local terms energy: -982.270929 where: bonds (distance) C4'-P energy: -186.199 bonds (distance) P-C4' energy: -156.623 flat angles C4'-P-C4' energy: -203.879 flat angles P-C4'-P energy: -139.846 tors. eta vs tors. theta energy: -295.723 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -3030.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.987864 (E_RNA) where: Base-Base interactions energy: -2089.238 where: short stacking energy: -859.199 Base-Backbone interact. energy: 0.724 local terms energy: -946.474107 where: bonds (distance) C4'-P energy: -179.588 bonds (distance) P-C4' energy: -146.945 flat angles C4'-P-C4' energy: -191.314 flat angles P-C4'-P energy: -145.475 tors. eta vs tors. theta energy: -283.153 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2950.146509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.146509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.484448 (E_RNA) where: Base-Base interactions energy: -2029.550 where: short stacking energy: -828.152 Base-Backbone interact. energy: -6.250 local terms energy: -917.684550 where: bonds (distance) C4'-P energy: -171.624 bonds (distance) P-C4' energy: -169.577 flat angles C4'-P-C4' energy: -196.609 flat angles P-C4'-P energy: -120.719 tors. eta vs tors. theta energy: -259.155 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2762.804049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.804049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.857769 (E_RNA) where: Base-Base interactions energy: -1866.703 where: short stacking energy: -775.618 Base-Backbone interact. energy: -1.702 local terms energy: -896.451975 where: bonds (distance) C4'-P energy: -155.904 bonds (distance) P-C4' energy: -166.659 flat angles C4'-P-C4' energy: -200.984 flat angles P-C4'-P energy: -125.849 tors. eta vs tors. theta energy: -247.056 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2640.771901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.771901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.750202 (E_RNA) where: Base-Base interactions energy: -1772.882 where: short stacking energy: -732.825 Base-Backbone interact. energy: -4.599 local terms energy: -866.269129 where: bonds (distance) C4'-P energy: -145.124 bonds (distance) P-C4' energy: -172.494 flat angles C4'-P-C4' energy: -197.621 flat angles P-C4'-P energy: -110.860 tors. eta vs tors. theta energy: -240.170 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2408.321795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.321795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.881399 (E_RNA) where: Base-Base interactions energy: -1615.119 where: short stacking energy: -666.371 Base-Backbone interact. energy: -2.210 local terms energy: -794.552842 where: bonds (distance) C4'-P energy: -154.155 bonds (distance) P-C4' energy: -153.025 flat angles C4'-P-C4' energy: -164.246 flat angles P-C4'-P energy: -128.974 tors. eta vs tors. theta energy: -194.153 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2246.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.496674 (E_RNA) where: Base-Base interactions energy: -1531.530 where: short stacking energy: -614.104 Base-Backbone interact. energy: 3.380 local terms energy: -727.346537 where: bonds (distance) C4'-P energy: -139.242 bonds (distance) P-C4' energy: -159.962 flat angles C4'-P-C4' energy: -161.765 flat angles P-C4'-P energy: -98.480 tors. eta vs tors. theta energy: -167.897 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2182.636528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.636528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.622558 (E_RNA) where: Base-Base interactions energy: -1475.385 where: short stacking energy: -578.069 Base-Backbone interact. energy: -0.196 local terms energy: -726.041528 where: bonds (distance) C4'-P energy: -153.113 bonds (distance) P-C4' energy: -163.897 flat angles C4'-P-C4' energy: -158.853 flat angles P-C4'-P energy: -79.970 tors. eta vs tors. theta energy: -170.209 Dist. restrs. and SS energy: 18.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1890.756338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.756338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.943876 (E_RNA) where: Base-Base interactions energy: -1307.132 where: short stacking energy: -533.076 Base-Backbone interact. energy: 7.881 local terms energy: -616.692900 where: bonds (distance) C4'-P energy: -116.851 bonds (distance) P-C4' energy: -125.513 flat angles C4'-P-C4' energy: -142.086 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -141.817 Dist. restrs. and SS energy: 25.188 (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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3257.844613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3257.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.106843 (E_RNA) where: Base-Base interactions energy: -2257.295 where: short stacking energy: -902.825 Base-Backbone interact. energy: -1.642 local terms energy: -1002.170310 where: bonds (distance) C4'-P energy: -174.966 bonds (distance) P-C4' energy: -204.433 flat angles C4'-P-C4' energy: -198.498 flat angles P-C4'-P energy: -136.309 tors. eta vs tors. theta energy: -287.964 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -3168.503695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.503695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.287099 (E_RNA) where: Base-Base interactions energy: -2209.939 where: short stacking energy: -911.157 Base-Backbone interact. energy: -3.596 local terms energy: -958.752164 where: bonds (distance) C4'-P energy: -170.980 bonds (distance) P-C4' energy: -185.078 flat angles C4'-P-C4' energy: -185.161 flat angles P-C4'-P energy: -125.828 tors. eta vs tors. theta energy: -291.705 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -3009.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.243210 (E_RNA) where: Base-Base interactions energy: -2065.022 where: short stacking energy: -820.296 Base-Backbone interact. energy: -2.572 local terms energy: -944.649449 where: bonds (distance) C4'-P energy: -185.732 bonds (distance) P-C4' energy: -161.017 flat angles C4'-P-C4' energy: -191.002 flat angles P-C4'-P energy: -131.060 tors. eta vs tors. theta energy: -275.838 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2959.924349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.924349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.514055 (E_RNA) where: Base-Base interactions energy: -2043.672 where: short stacking energy: -870.411 Base-Backbone interact. energy: 1.843 local terms energy: -921.684842 where: bonds (distance) C4'-P energy: -156.729 bonds (distance) P-C4' energy: -173.550 flat angles C4'-P-C4' energy: -189.852 flat angles P-C4'-P energy: -131.903 tors. eta vs tors. theta energy: -269.651 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2786.236021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.236021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.982115 (E_RNA) where: Base-Base interactions energy: -1934.094 where: short stacking energy: -821.756 Base-Backbone interact. energy: -3.713 local terms energy: -852.174407 where: bonds (distance) C4'-P energy: -158.912 bonds (distance) P-C4' energy: -134.182 flat angles C4'-P-C4' energy: -192.378 flat angles P-C4'-P energy: -128.081 tors. eta vs tors. theta energy: -238.622 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2588.695955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.695955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.789071 (E_RNA) where: Base-Base interactions energy: -1761.031 where: short stacking energy: -743.692 Base-Backbone interact. energy: -3.903 local terms energy: -827.855146 where: bonds (distance) C4'-P energy: -148.867 bonds (distance) P-C4' energy: -153.224 flat angles C4'-P-C4' energy: -175.117 flat angles P-C4'-P energy: -111.325 tors. eta vs tors. theta energy: -239.322 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2421.171173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.171173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.063463 (E_RNA) where: Base-Base interactions energy: -1645.613 where: short stacking energy: -694.612 Base-Backbone interact. energy: 0.143 local terms energy: -782.593266 where: bonds (distance) C4'-P energy: -147.032 bonds (distance) P-C4' energy: -143.082 flat angles C4'-P-C4' energy: -175.286 flat angles P-C4'-P energy: -104.539 tors. eta vs tors. theta energy: -212.654 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2240.330600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.330600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.229082 (E_RNA) where: Base-Base interactions energy: -1495.039 where: short stacking energy: -620.830 Base-Backbone interact. energy: -2.893 local terms energy: -750.296640 where: bonds (distance) C4'-P energy: -125.710 bonds (distance) P-C4' energy: -154.171 flat angles C4'-P-C4' energy: -171.462 flat angles P-C4'-P energy: -115.000 tors. eta vs tors. theta energy: -183.953 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2160.042463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.042463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.015062 (E_RNA) where: Base-Base interactions energy: -1478.194 where: short stacking energy: -575.724 Base-Backbone interact. energy: -5.497 local terms energy: -686.324093 where: bonds (distance) C4'-P energy: -131.541 bonds (distance) P-C4' energy: -152.403 flat angles C4'-P-C4' energy: -146.465 flat angles P-C4'-P energy: -83.476 tors. eta vs tors. theta energy: -172.439 Dist. restrs. and SS energy: 9.973 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1940.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.074999 (E_RNA) where: Base-Base interactions energy: -1330.578 where: short stacking energy: -524.862 Base-Backbone interact. energy: 0.706 local terms energy: -630.203233 where: bonds (distance) C4'-P energy: -134.281 bonds (distance) P-C4' energy: -127.884 flat angles C4'-P-C4' energy: -132.656 flat angles P-C4'-P energy: -100.302 tors. eta vs tors. theta energy: -135.080 Dist. restrs. and SS energy: 19.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3262.690538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.690538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3265.275555 (E_RNA) where: Base-Base interactions energy: -2250.800 where: short stacking energy: -908.363 Base-Backbone interact. energy: 0.093 local terms energy: -1014.568853 where: bonds (distance) C4'-P energy: -177.690 bonds (distance) P-C4' energy: -198.316 flat angles C4'-P-C4' energy: -202.650 flat angles P-C4'-P energy: -150.027 tors. eta vs tors. theta energy: -285.886 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -3169.746537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.746537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.804045 (E_RNA) where: Base-Base interactions energy: -2170.779 where: short stacking energy: -899.676 Base-Backbone interact. energy: -5.327 local terms energy: -997.698114 where: bonds (distance) C4'-P energy: -170.145 bonds (distance) P-C4' energy: -182.058 flat angles C4'-P-C4' energy: -211.282 flat angles P-C4'-P energy: -137.906 tors. eta vs tors. theta energy: -296.306 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -3011.286229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.286229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.874430 (E_RNA) where: Base-Base interactions energy: -2066.299 where: short stacking energy: -850.197 Base-Backbone interact. energy: -4.148 local terms energy: -944.427969 where: bonds (distance) C4'-P energy: -162.997 bonds (distance) P-C4' energy: -163.905 flat angles C4'-P-C4' energy: -196.662 flat angles P-C4'-P energy: -137.232 tors. eta vs tors. theta energy: -283.631 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2983.829269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.829269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.752797 (E_RNA) where: Base-Base interactions energy: -2074.319 where: short stacking energy: -842.173 Base-Backbone interact. energy: 6.043 local terms energy: -919.477014 where: bonds (distance) C4'-P energy: -133.652 bonds (distance) P-C4' energy: -172.983 flat angles C4'-P-C4' energy: -207.608 flat angles P-C4'-P energy: -136.439 tors. eta vs tors. theta energy: -268.795 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2788.982051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.982051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.904478 (E_RNA) where: Base-Base interactions energy: -1899.096 where: short stacking energy: -792.669 Base-Backbone interact. energy: -0.439 local terms energy: -893.369880 where: bonds (distance) C4'-P energy: -182.224 bonds (distance) P-C4' energy: -174.333 flat angles C4'-P-C4' energy: -185.938 flat angles P-C4'-P energy: -115.348 tors. eta vs tors. theta energy: -235.526 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2592.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.721176 (E_RNA) where: Base-Base interactions energy: -1758.586 where: short stacking energy: -730.648 Base-Backbone interact. energy: 2.472 local terms energy: -842.607377 where: bonds (distance) C4'-P energy: -154.035 bonds (distance) P-C4' energy: -159.725 flat angles C4'-P-C4' energy: -189.334 flat angles P-C4'-P energy: -114.005 tors. eta vs tors. theta energy: -225.507 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2471.888318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.888318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.479665 (E_RNA) where: Base-Base interactions energy: -1649.624 where: short stacking energy: -670.373 Base-Backbone interact. energy: -1.588 local terms energy: -823.267392 where: bonds (distance) C4'-P energy: -154.017 bonds (distance) P-C4' energy: -172.984 flat angles C4'-P-C4' energy: -175.899 flat angles P-C4'-P energy: -118.388 tors. eta vs tors. theta energy: -201.980 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2257.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.262005 (E_RNA) where: Base-Base interactions energy: -1536.747 where: short stacking energy: -618.641 Base-Backbone interact. energy: -1.753 local terms energy: -730.761973 where: bonds (distance) C4'-P energy: -149.438 bonds (distance) P-C4' energy: -146.366 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -108.417 tors. eta vs tors. theta energy: -170.886 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2156.945346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.945346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.148181 (E_RNA) where: Base-Base interactions energy: -1456.478 where: short stacking energy: -590.372 Base-Backbone interact. energy: -1.365 local terms energy: -715.305260 where: bonds (distance) C4'-P energy: -122.860 bonds (distance) P-C4' energy: -160.002 flat angles C4'-P-C4' energy: -162.274 flat angles P-C4'-P energy: -96.127 tors. eta vs tors. theta energy: -174.042 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1882.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.410267 (E_RNA) where: Base-Base interactions energy: -1240.181 where: short stacking energy: -497.777 Base-Backbone interact. energy: 5.473 local terms energy: -680.702555 where: bonds (distance) C4'-P energy: -158.251 bonds (distance) P-C4' energy: -134.471 flat angles C4'-P-C4' energy: -149.956 flat angles P-C4'-P energy: -105.650 tors. eta vs tors. theta energy: -132.375 Dist. restrs. and SS energy: 32.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3264.175597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.175597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.811822 (E_RNA) where: Base-Base interactions energy: -2301.662 where: short stacking energy: -905.075 Base-Backbone interact. energy: -3.350 local terms energy: -961.800434 where: bonds (distance) C4'-P energy: -170.655 bonds (distance) P-C4' energy: -173.168 flat angles C4'-P-C4' energy: -203.610 flat angles P-C4'-P energy: -124.510 tors. eta vs tors. theta energy: -289.857 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -3142.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.161595 (E_RNA) where: Base-Base interactions energy: -2189.705 where: short stacking energy: -910.455 Base-Backbone interact. energy: 0.304 local terms energy: -958.760080 where: bonds (distance) C4'-P energy: -156.217 bonds (distance) P-C4' energy: -186.415 flat angles C4'-P-C4' energy: -216.918 flat angles P-C4'-P energy: -112.829 tors. eta vs tors. theta energy: -286.381 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -3028.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.538475 (E_RNA) where: Base-Base interactions energy: -2087.896 where: short stacking energy: -825.114 Base-Backbone interact. energy: -4.411 local terms energy: -939.231814 where: bonds (distance) C4'-P energy: -164.434 bonds (distance) P-C4' energy: -172.536 flat angles C4'-P-C4' energy: -204.265 flat angles P-C4'-P energy: -146.676 tors. eta vs tors. theta energy: -251.321 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2967.318313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.318313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.124333 (E_RNA) where: Base-Base interactions energy: -2025.859 where: short stacking energy: -824.474 Base-Backbone interact. energy: 1.543 local terms energy: -947.807533 where: bonds (distance) C4'-P energy: -172.484 bonds (distance) P-C4' energy: -182.391 flat angles C4'-P-C4' energy: -188.691 flat angles P-C4'-P energy: -135.200 tors. eta vs tors. theta energy: -269.042 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2790.079495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.079495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.232637 (E_RNA) where: Base-Base interactions energy: -1902.459 where: short stacking energy: -804.805 Base-Backbone interact. energy: -1.490 local terms energy: -890.284542 where: bonds (distance) C4'-P energy: -158.695 bonds (distance) P-C4' energy: -178.045 flat angles C4'-P-C4' energy: -175.934 flat angles P-C4'-P energy: -125.450 tors. eta vs tors. theta energy: -252.160 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2593.827437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.827437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.938986 (E_RNA) where: Base-Base interactions energy: -1776.705 where: short stacking energy: -749.250 Base-Backbone interact. energy: 0.775 local terms energy: -821.009853 where: bonds (distance) C4'-P energy: -130.669 bonds (distance) P-C4' energy: -157.826 flat angles C4'-P-C4' energy: -177.772 flat angles P-C4'-P energy: -128.855 tors. eta vs tors. theta energy: -225.887 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2439.069622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.069622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.555928 (E_RNA) where: Base-Base interactions energy: -1660.220 where: short stacking energy: -684.505 Base-Backbone interact. energy: 2.640 local terms energy: -786.975698 where: bonds (distance) C4'-P energy: -134.579 bonds (distance) P-C4' energy: -165.279 flat angles C4'-P-C4' energy: -179.839 flat angles P-C4'-P energy: -118.306 tors. eta vs tors. theta energy: -188.972 Dist. restrs. and SS energy: 5.486 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2275.036619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.036619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.963965 (E_RNA) where: Base-Base interactions energy: -1514.574 where: short stacking energy: -635.855 Base-Backbone interact. energy: -0.063 local terms energy: -769.327658 where: bonds (distance) C4'-P energy: -129.464 bonds (distance) P-C4' energy: -147.435 flat angles C4'-P-C4' energy: -172.574 flat angles P-C4'-P energy: -130.285 tors. eta vs tors. theta energy: -189.571 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2145.965901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.965901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.919350 (E_RNA) where: Base-Base interactions energy: -1464.497 where: short stacking energy: -597.174 Base-Backbone interact. energy: 0.954 local terms energy: -702.375733 where: bonds (distance) C4'-P energy: -120.705 bonds (distance) P-C4' energy: -141.449 flat angles C4'-P-C4' energy: -170.605 flat angles P-C4'-P energy: -88.728 tors. eta vs tors. theta energy: -180.890 Dist. restrs. and SS energy: 19.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1853.327862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.327862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.338277 (E_RNA) where: Base-Base interactions energy: -1262.035 where: short stacking energy: -514.520 Base-Backbone interact. energy: -0.873 local terms energy: -629.429930 where: bonds (distance) C4'-P energy: -117.970 bonds (distance) P-C4' energy: -161.518 flat angles C4'-P-C4' energy: -149.274 flat angles P-C4'-P energy: -77.709 tors. eta vs tors. theta energy: -122.959 Dist. restrs. and SS energy: 39.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3267.191810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.191810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.984538 (E_RNA) where: Base-Base interactions energy: -2276.527 where: short stacking energy: -902.459 Base-Backbone interact. energy: -8.499 local terms energy: -985.958450 where: bonds (distance) C4'-P energy: -181.487 bonds (distance) P-C4' energy: -176.004 flat angles C4'-P-C4' energy: -200.714 flat angles P-C4'-P energy: -141.477 tors. eta vs tors. theta energy: -286.276 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -3141.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.521888 (E_RNA) where: Base-Base interactions energy: -2185.103 where: short stacking energy: -905.266 Base-Backbone interact. energy: 0.400 local terms energy: -959.818597 where: bonds (distance) C4'-P energy: -163.055 bonds (distance) P-C4' energy: -169.256 flat angles C4'-P-C4' energy: -205.643 flat angles P-C4'-P energy: -144.854 tors. eta vs tors. theta energy: -277.011 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -3016.853210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.853210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.717504 (E_RNA) where: Base-Base interactions energy: -2062.060 where: short stacking energy: -833.894 Base-Backbone interact. energy: -6.316 local terms energy: -951.341362 where: bonds (distance) C4'-P energy: -164.328 bonds (distance) P-C4' energy: -180.363 flat angles C4'-P-C4' energy: -209.745 flat angles P-C4'-P energy: -116.133 tors. eta vs tors. theta energy: -280.771 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2948.690128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.690128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.192060 (E_RNA) where: Base-Base interactions energy: -2017.128 where: short stacking energy: -827.798 Base-Backbone interact. energy: -3.161 local terms energy: -932.902957 where: bonds (distance) C4'-P energy: -163.171 bonds (distance) P-C4' energy: -172.739 flat angles C4'-P-C4' energy: -206.947 flat angles P-C4'-P energy: -121.603 tors. eta vs tors. theta energy: -268.443 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2765.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.011238 (E_RNA) where: Base-Base interactions energy: -1879.648 where: short stacking energy: -801.463 Base-Backbone interact. energy: -0.418 local terms energy: -888.945097 where: bonds (distance) C4'-P energy: -145.273 bonds (distance) P-C4' energy: -155.172 flat angles C4'-P-C4' energy: -201.727 flat angles P-C4'-P energy: -139.400 tors. eta vs tors. theta energy: -247.374 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2618.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.330197 (E_RNA) where: Base-Base interactions energy: -1796.188 where: short stacking energy: -740.683 Base-Backbone interact. energy: -2.623 local terms energy: -824.518649 where: bonds (distance) C4'-P energy: -160.043 bonds (distance) P-C4' energy: -141.622 flat angles C4'-P-C4' energy: -165.457 flat angles P-C4'-P energy: -114.173 tors. eta vs tors. theta energy: -243.224 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2414.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.348518 (E_RNA) where: Base-Base interactions energy: -1630.310 where: short stacking energy: -694.379 Base-Backbone interact. energy: 0.655 local terms energy: -789.693111 where: bonds (distance) C4'-P energy: -134.513 bonds (distance) P-C4' energy: -156.866 flat angles C4'-P-C4' energy: -167.168 flat angles P-C4'-P energy: -123.435 tors. eta vs tors. theta energy: -207.711 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2270.609205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.609205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.853351 (E_RNA) where: Base-Base interactions energy: -1554.953 where: short stacking energy: -603.217 Base-Backbone interact. energy: -0.176 local terms energy: -724.724569 where: bonds (distance) C4'-P energy: -127.517 bonds (distance) P-C4' energy: -148.096 flat angles C4'-P-C4' energy: -176.815 flat angles P-C4'-P energy: -106.579 tors. eta vs tors. theta energy: -165.718 Dist. restrs. and SS energy: 9.244 (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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2155.765370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.844921 (E_RNA) where: Base-Base interactions energy: -1463.991 where: short stacking energy: -591.207 Base-Backbone interact. energy: 0.204 local terms energy: -709.057491 where: bonds (distance) C4'-P energy: -128.948 bonds (distance) P-C4' energy: -152.984 flat angles C4'-P-C4' energy: -136.732 flat angles P-C4'-P energy: -105.224 tors. eta vs tors. theta energy: -185.170 Dist. restrs. and SS energy: 17.080 (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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1890.273433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.273433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.272171 (E_RNA) where: Base-Base interactions energy: -1302.413 where: short stacking energy: -511.273 Base-Backbone interact. energy: -4.104 local terms energy: -621.755346 where: bonds (distance) C4'-P energy: -113.957 bonds (distance) P-C4' energy: -157.579 flat angles C4'-P-C4' energy: -136.791 flat angles P-C4'-P energy: -93.051 tors. eta vs tors. theta energy: -120.378 Dist. restrs. and SS energy: 37.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -3270.588440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.588440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3273.451862 (E_RNA) where: Base-Base interactions energy: -2281.965 where: short stacking energy: -937.605 Base-Backbone interact. energy: -5.312 local terms energy: -986.174101 where: bonds (distance) C4'-P energy: -170.722 bonds (distance) P-C4' energy: -175.699 flat angles C4'-P-C4' energy: -221.247 flat angles P-C4'-P energy: -136.397 tors. eta vs tors. theta energy: -282.109 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -3180.355040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.355040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.195872 (E_RNA) where: Base-Base interactions energy: -2214.640 where: short stacking energy: -912.123 Base-Backbone interact. energy: -1.098 local terms energy: -967.457368 where: bonds (distance) C4'-P energy: -190.158 bonds (distance) P-C4' energy: -175.139 flat angles C4'-P-C4' energy: -189.782 flat angles P-C4'-P energy: -126.772 tors. eta vs tors. theta energy: -285.607 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -3031.557565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.557565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.102184 (E_RNA) where: Base-Base interactions energy: -2092.011 where: short stacking energy: -891.880 Base-Backbone interact. energy: -2.126 local terms energy: -939.965332 where: bonds (distance) C4'-P energy: -160.041 bonds (distance) P-C4' energy: -178.260 flat angles C4'-P-C4' energy: -200.742 flat angles P-C4'-P energy: -120.174 tors. eta vs tors. theta energy: -280.748 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2905.043715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.043715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.071941 (E_RNA) where: Base-Base interactions energy: -2011.008 where: short stacking energy: -809.857 Base-Backbone interact. energy: 3.276 local terms energy: -902.339529 where: bonds (distance) C4'-P energy: -160.527 bonds (distance) P-C4' energy: -169.460 flat angles C4'-P-C4' energy: -185.838 flat angles P-C4'-P energy: -135.989 tors. eta vs tors. theta energy: -250.525 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2764.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.704764 (E_RNA) where: Base-Base interactions energy: -1884.826 where: short stacking energy: -784.631 Base-Backbone interact. energy: -0.988 local terms energy: -881.890320 where: bonds (distance) C4'-P energy: -161.661 bonds (distance) P-C4' energy: -171.299 flat angles C4'-P-C4' energy: -192.450 flat angles P-C4'-P energy: -129.563 tors. eta vs tors. theta energy: -226.918 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2554.413141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.413141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.620946 (E_RNA) where: Base-Base interactions energy: -1730.546 where: short stacking energy: -721.423 Base-Backbone interact. energy: -1.834 local terms energy: -827.240865 where: bonds (distance) C4'-P energy: -153.688 bonds (distance) P-C4' energy: -161.829 flat angles C4'-P-C4' energy: -180.501 flat angles P-C4'-P energy: -117.121 tors. eta vs tors. theta energy: -214.102 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2418.835729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.835729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.234257 (E_RNA) where: Base-Base interactions energy: -1662.931 where: short stacking energy: -690.949 Base-Backbone interact. energy: 1.477 local terms energy: -765.780127 where: bonds (distance) C4'-P energy: -136.015 bonds (distance) P-C4' energy: -140.689 flat angles C4'-P-C4' energy: -173.335 flat angles P-C4'-P energy: -111.378 tors. eta vs tors. theta energy: -204.363 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2328.318714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.333282 (E_RNA) where: Base-Base interactions energy: -1570.442 where: short stacking energy: -661.421 Base-Backbone interact. energy: -0.115 local terms energy: -765.776254 where: bonds (distance) C4'-P energy: -141.136 bonds (distance) P-C4' energy: -154.047 flat angles C4'-P-C4' energy: -167.452 flat angles P-C4'-P energy: -103.804 tors. eta vs tors. theta energy: -199.337 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2106.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.871715 (E_RNA) where: Base-Base interactions energy: -1411.828 where: short stacking energy: -578.530 Base-Backbone interact. energy: 5.032 local terms energy: -713.075350 where: bonds (distance) C4'-P energy: -141.044 bonds (distance) P-C4' energy: -156.462 flat angles C4'-P-C4' energy: -165.196 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -161.051 Dist. restrs. and SS energy: 13.871 (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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1822.908128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.908128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.291933 (E_RNA) where: Base-Base interactions energy: -1232.790 where: short stacking energy: -488.999 Base-Backbone interact. energy: -2.452 local terms energy: -621.050305 where: bonds (distance) C4'-P energy: -136.156 bonds (distance) P-C4' energy: -135.270 flat angles C4'-P-C4' energy: -159.206 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 33.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -3250.589907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.589907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3254.303298 (E_RNA) where: Base-Base interactions energy: -2273.991 where: short stacking energy: -928.195 Base-Backbone interact. energy: 0.536 local terms energy: -980.847707 where: bonds (distance) C4'-P energy: -176.048 bonds (distance) P-C4' energy: -193.650 flat angles C4'-P-C4' energy: -190.001 flat angles P-C4'-P energy: -130.067 tors. eta vs tors. theta energy: -291.083 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -3176.069454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.069454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.511036 (E_RNA) where: Base-Base interactions energy: -2192.203 where: short stacking energy: -915.431 Base-Backbone interact. energy: -2.669 local terms energy: -986.638321 where: bonds (distance) C4'-P energy: -162.111 bonds (distance) P-C4' energy: -183.036 flat angles C4'-P-C4' energy: -211.804 flat angles P-C4'-P energy: -125.976 tors. eta vs tors. theta energy: -303.712 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -3032.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.309227 (E_RNA) where: Base-Base interactions energy: -2074.579 where: short stacking energy: -875.880 Base-Backbone interact. energy: 2.835 local terms energy: -964.565258 where: bonds (distance) C4'-P energy: -178.095 bonds (distance) P-C4' energy: -183.384 flat angles C4'-P-C4' energy: -198.971 flat angles P-C4'-P energy: -123.704 tors. eta vs tors. theta energy: -280.411 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2975.787654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.787654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.197356 (E_RNA) where: Base-Base interactions energy: -2060.529 where: short stacking energy: -843.467 Base-Backbone interact. energy: -3.938 local terms energy: -913.730157 where: bonds (distance) C4'-P energy: -166.855 bonds (distance) P-C4' energy: -166.291 flat angles C4'-P-C4' energy: -206.949 flat angles P-C4'-P energy: -119.938 tors. eta vs tors. theta energy: -253.697 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2784.719974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.719974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.717793 (E_RNA) where: Base-Base interactions energy: -1915.906 where: short stacking energy: -785.353 Base-Backbone interact. energy: -1.184 local terms energy: -870.627588 where: bonds (distance) C4'-P energy: -163.266 bonds (distance) P-C4' energy: -146.818 flat angles C4'-P-C4' energy: -204.010 flat angles P-C4'-P energy: -126.084 tors. eta vs tors. theta energy: -230.449 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2573.256272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.256272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.037450 (E_RNA) where: Base-Base interactions energy: -1757.043 where: short stacking energy: -714.498 Base-Backbone interact. energy: -2.822 local terms energy: -817.172072 where: bonds (distance) C4'-P energy: -150.500 bonds (distance) P-C4' energy: -171.725 flat angles C4'-P-C4' energy: -171.244 flat angles P-C4'-P energy: -103.724 tors. eta vs tors. theta energy: -219.979 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2421.378544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.378544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.229984 (E_RNA) where: Base-Base interactions energy: -1649.333 where: short stacking energy: -656.722 Base-Backbone interact. energy: -3.862 local terms energy: -778.035042 where: bonds (distance) C4'-P energy: -153.221 bonds (distance) P-C4' energy: -168.618 flat angles C4'-P-C4' energy: -155.321 flat angles P-C4'-P energy: -106.622 tors. eta vs tors. theta energy: -194.253 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2353.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.285441 (E_RNA) where: Base-Base interactions energy: -1603.423 where: short stacking energy: -673.333 Base-Backbone interact. energy: 7.578 local terms energy: -767.440526 where: bonds (distance) C4'-P energy: -138.729 bonds (distance) P-C4' energy: -141.269 flat angles C4'-P-C4' energy: -179.884 flat angles P-C4'-P energy: -114.232 tors. eta vs tors. theta energy: -193.327 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2156.326774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.326774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.364711 (E_RNA) where: Base-Base interactions energy: -1495.339 where: short stacking energy: -596.510 Base-Backbone interact. energy: -0.954 local terms energy: -674.072059 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -146.887 flat angles C4'-P-C4' energy: -143.796 flat angles P-C4'-P energy: -113.490 tors. eta vs tors. theta energy: -159.648 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1858.216460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.216460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.989518 (E_RNA) where: Base-Base interactions energy: -1245.154 where: short stacking energy: -489.241 Base-Backbone interact. energy: 5.177 local terms energy: -642.012391 where: bonds (distance) C4'-P energy: -123.244 bonds (distance) P-C4' energy: -155.692 flat angles C4'-P-C4' energy: -131.415 flat angles P-C4'-P energy: -97.714 tors. eta vs tors. theta energy: -133.948 Dist. restrs. and SS energy: 23.773 (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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -3248.037670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.037670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.115154 (E_RNA) where: Base-Base interactions energy: -2256.085 where: short stacking energy: -904.480 Base-Backbone interact. energy: -1.687 local terms energy: -994.343430 where: bonds (distance) C4'-P energy: -179.649 bonds (distance) P-C4' energy: -181.038 flat angles C4'-P-C4' energy: -217.763 flat angles P-C4'-P energy: -124.900 tors. eta vs tors. theta energy: -290.994 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -3178.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.137230 (E_RNA) where: Base-Base interactions energy: -2214.111 where: short stacking energy: -905.129 Base-Backbone interact. energy: -0.686 local terms energy: -967.340254 where: bonds (distance) C4'-P energy: -161.962 bonds (distance) P-C4' energy: -176.606 flat angles C4'-P-C4' energy: -200.722 flat angles P-C4'-P energy: -140.974 tors. eta vs tors. theta energy: -287.076 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -3028.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.235083 (E_RNA) where: Base-Base interactions energy: -2091.451 where: short stacking energy: -872.680 Base-Backbone interact. energy: 0.946 local terms energy: -941.730784 where: bonds (distance) C4'-P energy: -159.620 bonds (distance) P-C4' energy: -153.708 flat angles C4'-P-C4' energy: -204.582 flat angles P-C4'-P energy: -133.194 tors. eta vs tors. theta energy: -290.627 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2923.660204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.660204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.281526 (E_RNA) where: Base-Base interactions energy: -2011.506 where: short stacking energy: -826.420 Base-Backbone interact. energy: 2.549 local terms energy: -917.324949 where: bonds (distance) C4'-P energy: -169.756 bonds (distance) P-C4' energy: -167.313 flat angles C4'-P-C4' energy: -186.906 flat angles P-C4'-P energy: -128.492 tors. eta vs tors. theta energy: -264.859 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2797.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.382890 (E_RNA) where: Base-Base interactions energy: -1919.141 where: short stacking energy: -788.311 Base-Backbone interact. energy: -2.402 local terms energy: -879.839420 where: bonds (distance) C4'-P energy: -150.662 bonds (distance) P-C4' energy: -181.021 flat angles C4'-P-C4' energy: -172.620 flat angles P-C4'-P energy: -120.992 tors. eta vs tors. theta energy: -254.545 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2468.342504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.919189 (E_RNA) where: Base-Base interactions energy: -1659.037 where: short stacking energy: -656.101 Base-Backbone interact. energy: -4.035 local terms energy: -810.846917 where: bonds (distance) C4'-P energy: -164.345 bonds (distance) P-C4' energy: -169.211 flat angles C4'-P-C4' energy: -180.654 flat angles P-C4'-P energy: -89.607 tors. eta vs tors. theta energy: -207.030 Dist. restrs. and SS energy: 5.577 (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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2400.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.384403 (E_RNA) where: Base-Base interactions energy: -1633.462 where: short stacking energy: -640.541 Base-Backbone interact. energy: -1.163 local terms energy: -777.760029 where: bonds (distance) C4'-P energy: -149.352 bonds (distance) P-C4' energy: -162.215 flat angles C4'-P-C4' energy: -168.653 flat angles P-C4'-P energy: -107.232 tors. eta vs tors. theta energy: -190.308 Dist. restrs. and SS energy: 11.848 (S_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: 360 Temperature: 1.250000 Total energy: -2345.969006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.969006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.701053 (E_RNA) where: Base-Base interactions energy: -1602.115 where: short stacking energy: -642.311 Base-Backbone interact. energy: 2.058 local terms energy: -751.644411 where: bonds (distance) C4'-P energy: -154.638 bonds (distance) P-C4' energy: -145.273 flat angles C4'-P-C4' energy: -164.627 flat angles P-C4'-P energy: -91.529 tors. eta vs tors. theta energy: -195.577 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2104.056203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.056203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.051386 (E_RNA) where: Base-Base interactions energy: -1427.069 where: short stacking energy: -587.998 Base-Backbone interact. energy: 0.455 local terms energy: -692.437558 where: bonds (distance) C4'-P energy: -157.743 bonds (distance) P-C4' energy: -140.019 flat angles C4'-P-C4' energy: -138.822 flat angles P-C4'-P energy: -89.074 tors. eta vs tors. theta energy: -166.780 Dist. restrs. and SS energy: 14.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1941.011921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.011921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.858082 (E_RNA) where: Base-Base interactions energy: -1276.210 where: short stacking energy: -502.101 Base-Backbone interact. energy: -3.734 local terms energy: -689.913701 where: bonds (distance) C4'-P energy: -137.909 bonds (distance) P-C4' energy: -164.927 flat angles C4'-P-C4' energy: -157.433 flat angles P-C4'-P energy: -101.681 tors. eta vs tors. theta energy: -127.963 Dist. restrs. and SS energy: 28.846 (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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3259.735281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.735281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.645703 (E_RNA) where: Base-Base interactions energy: -2263.493 where: short stacking energy: -931.939 Base-Backbone interact. energy: -2.665 local terms energy: -996.488071 where: bonds (distance) C4'-P energy: -177.615 bonds (distance) P-C4' energy: -189.003 flat angles C4'-P-C4' energy: -202.701 flat angles P-C4'-P energy: -133.648 tors. eta vs tors. theta energy: -293.522 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -3199.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.729963 (E_RNA) where: Base-Base interactions energy: -2244.564 where: short stacking energy: -904.173 Base-Backbone interact. energy: 0.632 local terms energy: -958.798014 where: bonds (distance) C4'-P energy: -163.474 bonds (distance) P-C4' energy: -171.136 flat angles C4'-P-C4' energy: -198.002 flat angles P-C4'-P energy: -140.802 tors. eta vs tors. theta energy: -285.384 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -3053.468713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.278576 (E_RNA) where: Base-Base interactions energy: -2115.991 where: short stacking energy: -899.261 Base-Backbone interact. energy: -1.073 local terms energy: -938.214776 where: bonds (distance) C4'-P energy: -179.534 bonds (distance) P-C4' energy: -165.222 flat angles C4'-P-C4' energy: -189.789 flat angles P-C4'-P energy: -117.339 tors. eta vs tors. theta energy: -286.330 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2903.421004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.421004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.386984 (E_RNA) where: Base-Base interactions energy: -1953.762 where: short stacking energy: -782.214 Base-Backbone interact. energy: -3.616 local terms energy: -950.008517 where: bonds (distance) C4'-P energy: -152.019 bonds (distance) P-C4' energy: -182.337 flat angles C4'-P-C4' energy: -202.087 flat angles P-C4'-P energy: -152.052 tors. eta vs tors. theta energy: -261.514 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2756.736866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.736866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.382824 (E_RNA) where: Base-Base interactions energy: -1902.081 where: short stacking energy: -795.112 Base-Backbone interact. energy: -4.356 local terms energy: -854.945395 where: bonds (distance) C4'-P energy: -147.981 bonds (distance) P-C4' energy: -148.234 flat angles C4'-P-C4' energy: -187.465 flat angles P-C4'-P energy: -125.215 tors. eta vs tors. theta energy: -246.050 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2514.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.270781 (E_RNA) where: Base-Base interactions energy: -1704.879 where: short stacking energy: -710.074 Base-Backbone interact. energy: -1.580 local terms energy: -811.811597 where: bonds (distance) C4'-P energy: -163.415 bonds (distance) P-C4' energy: -145.404 flat angles C4'-P-C4' energy: -189.003 flat angles P-C4'-P energy: -108.365 tors. eta vs tors. theta energy: -205.624 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2419.966334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.966334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.141395 (E_RNA) where: Base-Base interactions energy: -1650.541 where: short stacking energy: -686.947 Base-Backbone interact. energy: -0.559 local terms energy: -779.041198 where: bonds (distance) C4'-P energy: -129.737 bonds (distance) P-C4' energy: -148.957 flat angles C4'-P-C4' energy: -164.695 flat angles P-C4'-P energy: -120.062 tors. eta vs tors. theta energy: -215.590 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2336.404906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.404906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.412367 (E_RNA) where: Base-Base interactions energy: -1593.976 where: short stacking energy: -619.683 Base-Backbone interact. energy: -2.809 local terms energy: -744.627023 where: bonds (distance) C4'-P energy: -152.824 bonds (distance) P-C4' energy: -129.457 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -104.405 tors. eta vs tors. theta energy: -199.752 Dist. restrs. and SS energy: 5.007 (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: 361 Temperature: 1.300000 Total energy: -2095.887727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.887727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.868751 (E_RNA) where: Base-Base interactions energy: -1444.506 where: short stacking energy: -563.738 Base-Backbone interact. energy: 2.962 local terms energy: -679.324781 where: bonds (distance) C4'-P energy: -133.068 bonds (distance) P-C4' energy: -154.781 flat angles C4'-P-C4' energy: -140.179 flat angles P-C4'-P energy: -92.775 tors. eta vs tors. theta energy: -158.521 Dist. restrs. and SS energy: 24.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1870.659962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.659962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.099705 (E_RNA) where: Base-Base interactions energy: -1255.233 where: short stacking energy: -480.714 Base-Backbone interact. energy: 1.139 local terms energy: -652.006249 where: bonds (distance) C4'-P energy: -147.907 bonds (distance) P-C4' energy: -152.111 flat angles C4'-P-C4' energy: -165.962 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -117.448 Dist. restrs. and SS energy: 35.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -3306.520278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.520278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3307.845783 (E_RNA) where: Base-Base interactions energy: -2303.107 where: short stacking energy: -919.727 Base-Backbone interact. energy: -6.613 local terms energy: -998.125801 where: bonds (distance) C4'-P energy: -183.502 bonds (distance) P-C4' energy: -194.368 flat angles C4'-P-C4' energy: -195.088 flat angles P-C4'-P energy: -125.795 tors. eta vs tors. theta energy: -299.373 Dist. restrs. and SS energy: 1.326 (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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -3202.383708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.383708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.298398 (E_RNA) where: Base-Base interactions energy: -2221.903 where: short stacking energy: -900.660 Base-Backbone interact. energy: -4.349 local terms energy: -980.046367 where: bonds (distance) C4'-P energy: -169.815 bonds (distance) P-C4' energy: -180.208 flat angles C4'-P-C4' energy: -201.169 flat angles P-C4'-P energy: -148.925 tors. eta vs tors. theta energy: -279.929 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -3084.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.616518 (E_RNA) where: Base-Base interactions energy: -2124.010 where: short stacking energy: -905.154 Base-Backbone interact. energy: -3.665 local terms energy: -959.941386 where: bonds (distance) C4'-P energy: -165.418 bonds (distance) P-C4' energy: -162.635 flat angles C4'-P-C4' energy: -212.638 flat angles P-C4'-P energy: -138.717 tors. eta vs tors. theta energy: -280.532 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2937.919596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.919596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.565614 (E_RNA) where: Base-Base interactions energy: -2087.322 where: short stacking energy: -842.787 Base-Backbone interact. energy: -0.412 local terms energy: -853.831044 where: bonds (distance) C4'-P energy: -157.909 bonds (distance) P-C4' energy: -150.168 flat angles C4'-P-C4' energy: -187.409 flat angles P-C4'-P energy: -108.500 tors. eta vs tors. theta energy: -249.845 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2786.288780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.288780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.529517 (E_RNA) where: Base-Base interactions energy: -1920.086 where: short stacking energy: -789.804 Base-Backbone interact. energy: -3.018 local terms energy: -868.425453 where: bonds (distance) C4'-P energy: -151.224 bonds (distance) P-C4' energy: -151.475 flat angles C4'-P-C4' energy: -192.011 flat angles P-C4'-P energy: -122.422 tors. eta vs tors. theta energy: -251.294 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2575.339371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.339371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.038784 (E_RNA) where: Base-Base interactions energy: -1747.057 where: short stacking energy: -731.641 Base-Backbone interact. energy: -1.131 local terms energy: -832.850408 where: bonds (distance) C4'-P energy: -150.511 bonds (distance) P-C4' energy: -127.771 flat angles C4'-P-C4' energy: -191.602 flat angles P-C4'-P energy: -132.008 tors. eta vs tors. theta energy: -230.957 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2436.876022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.876022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.500099 (E_RNA) where: Base-Base interactions energy: -1646.709 where: short stacking energy: -674.306 Base-Backbone interact. energy: -1.486 local terms energy: -793.305193 where: bonds (distance) C4'-P energy: -146.604 bonds (distance) P-C4' energy: -149.366 flat angles C4'-P-C4' energy: -165.636 flat angles P-C4'-P energy: -127.986 tors. eta vs tors. theta energy: -203.713 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2326.597431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.597431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.751636 (E_RNA) where: Base-Base interactions energy: -1595.928 where: short stacking energy: -644.524 Base-Backbone interact. energy: 5.190 local terms energy: -750.013885 where: bonds (distance) C4'-P energy: -135.607 bonds (distance) P-C4' energy: -147.664 flat angles C4'-P-C4' energy: -173.571 flat angles P-C4'-P energy: -105.602 tors. eta vs tors. theta energy: -187.570 Dist. restrs. and SS energy: 14.154 (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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2090.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.926377 (E_RNA) where: Base-Base interactions energy: -1444.729 where: short stacking energy: -549.116 Base-Backbone interact. energy: 6.883 local terms energy: -675.080759 where: bonds (distance) C4'-P energy: -120.404 bonds (distance) P-C4' energy: -130.411 flat angles C4'-P-C4' energy: -161.642 flat angles P-C4'-P energy: -102.160 tors. eta vs tors. theta energy: -160.464 Dist. restrs. and SS energy: 22.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1834.486964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.486964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.274646 (E_RNA) where: Base-Base interactions energy: -1224.723 where: short stacking energy: -495.774 Base-Backbone interact. energy: -0.122 local terms energy: -639.429576 where: bonds (distance) C4'-P energy: -142.940 bonds (distance) P-C4' energy: -150.545 flat angles C4'-P-C4' energy: -141.643 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -140.178 Dist. restrs. and SS energy: 29.788 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3241.295212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.295212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3245.067093 (E_RNA) where: Base-Base interactions energy: -2246.370 where: short stacking energy: -904.310 Base-Backbone interact. energy: -3.904 local terms energy: -994.792309 where: bonds (distance) C4'-P energy: -168.744 bonds (distance) P-C4' energy: -200.908 flat angles C4'-P-C4' energy: -199.374 flat angles P-C4'-P energy: -133.275 tors. eta vs tors. theta energy: -292.491 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -3204.392642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.392642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.274662 (E_RNA) where: Base-Base interactions energy: -2255.670 where: short stacking energy: -898.507 Base-Backbone interact. energy: 0.793 local terms energy: -952.398279 where: bonds (distance) C4'-P energy: -162.856 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -206.199 flat angles P-C4'-P energy: -140.660 tors. eta vs tors. theta energy: -282.697 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -3079.647065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.647065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.929557 (E_RNA) where: Base-Base interactions energy: -2104.401 where: short stacking energy: -891.644 Base-Backbone interact. energy: -1.251 local terms energy: -977.277899 where: bonds (distance) C4'-P energy: -185.104 bonds (distance) P-C4' energy: -171.634 flat angles C4'-P-C4' energy: -204.485 flat angles P-C4'-P energy: -135.446 tors. eta vs tors. theta energy: -280.609 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2926.675324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.108265 (E_RNA) where: Base-Base interactions energy: -2007.053 where: short stacking energy: -814.027 Base-Backbone interact. energy: -4.047 local terms energy: -919.008821 where: bonds (distance) C4'-P energy: -156.477 bonds (distance) P-C4' energy: -170.873 flat angles C4'-P-C4' energy: -186.825 flat angles P-C4'-P energy: -136.935 tors. eta vs tors. theta energy: -267.898 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2755.735302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.735302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.582188 (E_RNA) where: Base-Base interactions energy: -1897.538 where: short stacking energy: -771.992 Base-Backbone interact. energy: -1.083 local terms energy: -860.960856 where: bonds (distance) C4'-P energy: -155.593 bonds (distance) P-C4' energy: -161.476 flat angles C4'-P-C4' energy: -192.785 flat angles P-C4'-P energy: -114.971 tors. eta vs tors. theta energy: -236.137 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2553.208541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.208541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.310065 (E_RNA) where: Base-Base interactions energy: -1707.483 where: short stacking energy: -713.316 Base-Backbone interact. energy: -3.810 local terms energy: -849.017224 where: bonds (distance) C4'-P energy: -137.792 bonds (distance) P-C4' energy: -169.684 flat angles C4'-P-C4' energy: -193.738 flat angles P-C4'-P energy: -129.589 tors. eta vs tors. theta energy: -218.215 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2507.217742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.217742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.335801 (E_RNA) where: Base-Base interactions energy: -1706.376 where: short stacking energy: -718.002 Base-Backbone interact. energy: -0.847 local terms energy: -806.112679 where: bonds (distance) C4'-P energy: -146.715 bonds (distance) P-C4' energy: -159.035 flat angles C4'-P-C4' energy: -188.686 flat angles P-C4'-P energy: -86.511 tors. eta vs tors. theta energy: -225.166 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2293.054514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.054514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.475660 (E_RNA) where: Base-Base interactions energy: -1528.625 where: short stacking energy: -642.704 Base-Backbone interact. energy: -0.196 local terms energy: -775.654520 where: bonds (distance) C4'-P energy: -164.199 bonds (distance) P-C4' energy: -147.735 flat angles C4'-P-C4' energy: -142.583 flat angles P-C4'-P energy: -118.202 tors. eta vs tors. theta energy: -202.936 Dist. restrs. and SS energy: 11.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2107.665434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.665434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.316728 (E_RNA) where: Base-Base interactions energy: -1449.957 where: short stacking energy: -565.019 Base-Backbone interact. energy: -3.435 local terms energy: -669.924979 where: bonds (distance) C4'-P energy: -134.513 bonds (distance) P-C4' energy: -163.556 flat angles C4'-P-C4' energy: -160.456 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -139.199 Dist. restrs. and SS energy: 15.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1899.708632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.708632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.227676 (E_RNA) where: Base-Base interactions energy: -1318.874 where: short stacking energy: -500.595 Base-Backbone interact. energy: 0.453 local terms energy: -609.806272 where: bonds (distance) C4'-P energy: -111.200 bonds (distance) P-C4' energy: -152.871 flat angles C4'-P-C4' energy: -149.893 flat angles P-C4'-P energy: -70.302 tors. eta vs tors. theta energy: -125.540 Dist. restrs. and SS energy: 28.519 (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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3274.378397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.378397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.403045 (E_RNA) where: Base-Base interactions energy: -2257.045 where: short stacking energy: -912.278 Base-Backbone interact. energy: -4.337 local terms energy: -1016.021253 where: bonds (distance) C4'-P energy: -192.566 bonds (distance) P-C4' energy: -179.923 flat angles C4'-P-C4' energy: -216.829 flat angles P-C4'-P energy: -138.458 tors. eta vs tors. theta energy: -288.245 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -3177.534635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.534635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3180.208981 (E_RNA) where: Base-Base interactions energy: -2223.004 where: short stacking energy: -893.380 Base-Backbone interact. energy: 0.101 local terms energy: -957.306309 where: bonds (distance) C4'-P energy: -158.834 bonds (distance) P-C4' energy: -175.145 flat angles C4'-P-C4' energy: -203.836 flat angles P-C4'-P energy: -133.345 tors. eta vs tors. theta energy: -286.146 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -3077.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.126370 (E_RNA) where: Base-Base interactions energy: -2128.598 where: short stacking energy: -870.655 Base-Backbone interact. energy: -0.600 local terms energy: -952.928175 where: bonds (distance) C4'-P energy: -174.368 bonds (distance) P-C4' energy: -158.043 flat angles C4'-P-C4' energy: -196.848 flat angles P-C4'-P energy: -144.562 tors. eta vs tors. theta energy: -279.107 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2903.854093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.854093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.274459 (E_RNA) where: Base-Base interactions energy: -2010.197 where: short stacking energy: -822.153 Base-Backbone interact. energy: -3.318 local terms energy: -896.758738 where: bonds (distance) C4'-P energy: -169.726 bonds (distance) P-C4' energy: -148.879 flat angles C4'-P-C4' energy: -201.829 flat angles P-C4'-P energy: -120.826 tors. eta vs tors. theta energy: -255.498 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2714.880238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.880238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.610535 (E_RNA) where: Base-Base interactions energy: -1859.482 where: short stacking energy: -763.942 Base-Backbone interact. energy: -1.635 local terms energy: -857.494211 where: bonds (distance) C4'-P energy: -172.716 bonds (distance) P-C4' energy: -143.121 flat angles C4'-P-C4' energy: -185.774 flat angles P-C4'-P energy: -115.462 tors. eta vs tors. theta energy: -240.421 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2572.518962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.518962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.355155 (E_RNA) where: Base-Base interactions energy: -1779.939 where: short stacking energy: -701.496 Base-Backbone interact. energy: -0.190 local terms energy: -797.225768 where: bonds (distance) C4'-P energy: -159.897 bonds (distance) P-C4' energy: -134.400 flat angles C4'-P-C4' energy: -163.094 flat angles P-C4'-P energy: -117.046 tors. eta vs tors. theta energy: -222.789 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2451.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.838983 (E_RNA) where: Base-Base interactions energy: -1652.409 where: short stacking energy: -663.409 Base-Backbone interact. energy: 1.843 local terms energy: -810.272898 where: bonds (distance) C4'-P energy: -149.586 bonds (distance) P-C4' energy: -155.261 flat angles C4'-P-C4' energy: -173.366 flat angles P-C4'-P energy: -111.320 tors. eta vs tors. theta energy: -220.741 Dist. restrs. and SS energy: 9.250 (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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2302.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.820889 (E_RNA) where: Base-Base interactions energy: -1554.027 where: short stacking energy: -612.708 Base-Backbone interact. energy: -0.055 local terms energy: -757.738540 where: bonds (distance) C4'-P energy: -159.635 bonds (distance) P-C4' energy: -170.602 flat angles C4'-P-C4' energy: -155.308 flat angles P-C4'-P energy: -88.899 tors. eta vs tors. theta energy: -183.296 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2086.069644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.069644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.127375 (E_RNA) where: Base-Base interactions energy: -1434.690 where: short stacking energy: -581.008 Base-Backbone interact. energy: 2.198 local terms energy: -677.635305 where: bonds (distance) C4'-P energy: -138.022 bonds (distance) P-C4' energy: -145.202 flat angles C4'-P-C4' energy: -167.505 flat angles P-C4'-P energy: -58.661 tors. eta vs tors. theta energy: -168.245 Dist. restrs. and SS energy: 24.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1848.906146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.906146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.999884 (E_RNA) where: Base-Base interactions energy: -1241.856 where: short stacking energy: -505.157 Base-Backbone interact. energy: 3.278 local terms energy: -643.422420 where: bonds (distance) C4'-P energy: -134.979 bonds (distance) P-C4' energy: -133.931 flat angles C4'-P-C4' energy: -152.289 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -123.683 Dist. restrs. and SS energy: 33.094 (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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3288.380831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.380831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.428197 (E_RNA) where: Base-Base interactions energy: -2304.421 where: short stacking energy: -927.233 Base-Backbone interact. energy: -2.700 local terms energy: -984.307125 where: bonds (distance) C4'-P energy: -164.234 bonds (distance) P-C4' energy: -187.553 flat angles C4'-P-C4' energy: -199.221 flat angles P-C4'-P energy: -138.526 tors. eta vs tors. theta energy: -294.773 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -3185.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.826818 (E_RNA) where: Base-Base interactions energy: -2257.981 where: short stacking energy: -909.070 Base-Backbone interact. energy: -3.427 local terms energy: -928.419252 where: bonds (distance) C4'-P energy: -163.441 bonds (distance) P-C4' energy: -167.861 flat angles C4'-P-C4' energy: -194.261 flat angles P-C4'-P energy: -126.599 tors. eta vs tors. theta energy: -276.257 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -3057.952484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.952484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.645870 (E_RNA) where: Base-Base interactions energy: -2121.482 where: short stacking energy: -876.157 Base-Backbone interact. energy: -1.201 local terms energy: -939.962090 where: bonds (distance) C4'-P energy: -173.645 bonds (distance) P-C4' energy: -171.279 flat angles C4'-P-C4' energy: -197.742 flat angles P-C4'-P energy: -126.908 tors. eta vs tors. theta energy: -270.387 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2936.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.404759 (E_RNA) where: Base-Base interactions energy: -2000.800 where: short stacking energy: -815.277 Base-Backbone interact. energy: -3.050 local terms energy: -937.554500 where: bonds (distance) C4'-P energy: -157.120 bonds (distance) P-C4' energy: -189.399 flat angles C4'-P-C4' energy: -204.761 flat angles P-C4'-P energy: -119.877 tors. eta vs tors. theta energy: -266.398 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2731.615586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.615586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.294520 (E_RNA) where: Base-Base interactions energy: -1848.733 where: short stacking energy: -745.852 Base-Backbone interact. energy: -5.427 local terms energy: -882.133970 where: bonds (distance) C4'-P energy: -175.366 bonds (distance) P-C4' energy: -152.020 flat angles C4'-P-C4' energy: -196.729 flat angles P-C4'-P energy: -133.970 tors. eta vs tors. theta energy: -224.049 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2580.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.761444 (E_RNA) where: Base-Base interactions energy: -1744.594 where: short stacking energy: -737.930 Base-Backbone interact. energy: -0.217 local terms energy: -842.949725 where: bonds (distance) C4'-P energy: -154.972 bonds (distance) P-C4' energy: -159.991 flat angles C4'-P-C4' energy: -176.399 flat angles P-C4'-P energy: -116.339 tors. eta vs tors. theta energy: -235.249 Dist. restrs. and SS energy: 7.728 (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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2432.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.481475 (E_RNA) where: Base-Base interactions energy: -1646.741 where: short stacking energy: -648.349 Base-Backbone interact. energy: -0.164 local terms energy: -791.576784 where: bonds (distance) C4'-P energy: -139.250 bonds (distance) P-C4' energy: -164.569 flat angles C4'-P-C4' energy: -167.461 flat angles P-C4'-P energy: -127.062 tors. eta vs tors. theta energy: -193.234 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2314.956243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.956243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.359351 (E_RNA) where: Base-Base interactions energy: -1616.011 where: short stacking energy: -636.370 Base-Backbone interact. energy: -1.128 local terms energy: -703.220698 where: bonds (distance) C4'-P energy: -153.045 bonds (distance) P-C4' energy: -135.242 flat angles C4'-P-C4' energy: -141.940 flat angles P-C4'-P energy: -82.645 tors. eta vs tors. theta energy: -190.347 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2070.284532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.284532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.610377 (E_RNA) where: Base-Base interactions energy: -1406.112 where: short stacking energy: -568.666 Base-Backbone interact. energy: 0.907 local terms energy: -692.405990 where: bonds (distance) C4'-P energy: -117.193 bonds (distance) P-C4' energy: -158.593 flat angles C4'-P-C4' energy: -143.165 flat angles P-C4'-P energy: -95.468 tors. eta vs tors. theta energy: -177.988 Dist. restrs. and SS energy: 27.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1877.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.059407 (E_RNA) where: Base-Base interactions energy: -1283.806 where: short stacking energy: -533.199 Base-Backbone interact. energy: -1.225 local terms energy: -632.028628 where: bonds (distance) C4'-P energy: -134.184 bonds (distance) P-C4' energy: -127.802 flat angles C4'-P-C4' energy: -166.246 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -140.009 Dist. restrs. and SS energy: 39.642 (S_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: 366 Temperature: 0.900000 Total energy: -3313.189649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.189649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3317.875557 (E_RNA) where: Base-Base interactions energy: -2324.289 where: short stacking energy: -927.781 Base-Backbone interact. energy: -2.830 local terms energy: -990.756635 where: bonds (distance) C4'-P energy: -188.162 bonds (distance) P-C4' energy: -181.417 flat angles C4'-P-C4' energy: -199.203 flat angles P-C4'-P energy: -141.818 tors. eta vs tors. theta energy: -280.156 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -3149.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.136001 (E_RNA) where: Base-Base interactions energy: -2204.454 where: short stacking energy: -875.528 Base-Backbone interact. energy: -2.398 local terms energy: -947.283459 where: bonds (distance) C4'-P energy: -174.605 bonds (distance) P-C4' energy: -186.498 flat angles C4'-P-C4' energy: -193.043 flat angles P-C4'-P energy: -125.316 tors. eta vs tors. theta energy: -267.822 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -3045.797038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.926612 (E_RNA) where: Base-Base interactions energy: -2114.709 where: short stacking energy: -877.666 Base-Backbone interact. energy: -4.091 local terms energy: -930.126444 where: bonds (distance) C4'-P energy: -147.501 bonds (distance) P-C4' energy: -158.555 flat angles C4'-P-C4' energy: -213.755 flat angles P-C4'-P energy: -135.828 tors. eta vs tors. theta energy: -274.488 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2914.268008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.268008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.398404 (E_RNA) where: Base-Base interactions energy: -1992.215 where: short stacking energy: -810.338 Base-Backbone interact. energy: 0.493 local terms energy: -927.676261 where: bonds (distance) C4'-P energy: -179.549 bonds (distance) P-C4' energy: -168.334 flat angles C4'-P-C4' energy: -190.963 flat angles P-C4'-P energy: -136.211 tors. eta vs tors. theta energy: -252.619 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2757.624953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.624953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.508889 (E_RNA) where: Base-Base interactions energy: -1881.607 where: short stacking energy: -793.584 Base-Backbone interact. energy: -0.517 local terms energy: -880.385070 where: bonds (distance) C4'-P energy: -161.778 bonds (distance) P-C4' energy: -176.528 flat angles C4'-P-C4' energy: -179.980 flat angles P-C4'-P energy: -125.204 tors. eta vs tors. theta energy: -236.895 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2528.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.330621 (E_RNA) where: Base-Base interactions energy: -1718.033 where: short stacking energy: -743.549 Base-Backbone interact. energy: -2.502 local terms energy: -811.795923 where: bonds (distance) C4'-P energy: -180.519 bonds (distance) P-C4' energy: -157.741 flat angles C4'-P-C4' energy: -165.444 flat angles P-C4'-P energy: -95.210 tors. eta vs tors. theta energy: -212.882 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2458.467160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.467160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.442591 (E_RNA) where: Base-Base interactions energy: -1646.711 where: short stacking energy: -651.365 Base-Backbone interact. energy: -1.162 local terms energy: -815.569967 where: bonds (distance) C4'-P energy: -154.330 bonds (distance) P-C4' energy: -174.839 flat angles C4'-P-C4' energy: -182.248 flat angles P-C4'-P energy: -101.930 tors. eta vs tors. theta energy: -202.223 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2282.248387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.248387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.829204 (E_RNA) where: Base-Base interactions energy: -1556.558 where: short stacking energy: -620.586 Base-Backbone interact. energy: -1.259 local terms energy: -729.012660 where: bonds (distance) C4'-P energy: -149.819 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -157.415 flat angles P-C4'-P energy: -112.371 tors. eta vs tors. theta energy: -163.655 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2127.335744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.335744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.321449 (E_RNA) where: Base-Base interactions energy: -1448.734 where: short stacking energy: -583.588 Base-Backbone interact. energy: -0.622 local terms energy: -707.965636 where: bonds (distance) C4'-P energy: -153.445 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -144.293 flat angles P-C4'-P energy: -97.216 tors. eta vs tors. theta energy: -178.506 Dist. restrs. and SS energy: 29.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1977.644262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.644262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.884511 (E_RNA) where: Base-Base interactions energy: -1280.244 where: short stacking energy: -523.467 Base-Backbone interact. energy: 7.426 local terms energy: -733.066224 where: bonds (distance) C4'-P energy: -166.322 bonds (distance) P-C4' energy: -170.086 flat angles C4'-P-C4' energy: -141.116 flat angles P-C4'-P energy: -103.031 tors. eta vs tors. theta energy: -152.512 Dist. restrs. and SS energy: 28.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -3316.348788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.766197 (E_RNA) where: Base-Base interactions energy: -2339.814 where: short stacking energy: -915.580 Base-Backbone interact. energy: -0.249 local terms energy: -979.702831 where: bonds (distance) C4'-P energy: -181.394 bonds (distance) P-C4' energy: -160.863 flat angles C4'-P-C4' energy: -199.693 flat angles P-C4'-P energy: -155.772 tors. eta vs tors. theta energy: -281.981 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -3152.773375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.773375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.203430 (E_RNA) where: Base-Base interactions energy: -2187.142 where: short stacking energy: -888.264 Base-Backbone interact. energy: 3.555 local terms energy: -973.616210 where: bonds (distance) C4'-P energy: -177.708 bonds (distance) P-C4' energy: -180.444 flat angles C4'-P-C4' energy: -198.051 flat angles P-C4'-P energy: -125.421 tors. eta vs tors. theta energy: -291.992 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -3060.855842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.855842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.902193 (E_RNA) where: Base-Base interactions energy: -2105.560 where: short stacking energy: -890.445 Base-Backbone interact. energy: 0.937 local terms energy: -960.279190 where: bonds (distance) C4'-P energy: -166.819 bonds (distance) P-C4' energy: -175.180 flat angles C4'-P-C4' energy: -203.121 flat angles P-C4'-P energy: -131.318 tors. eta vs tors. theta energy: -283.842 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2948.981916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.981916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.064256 (E_RNA) where: Base-Base interactions energy: -2007.042 where: short stacking energy: -842.652 Base-Backbone interact. energy: -2.615 local terms energy: -943.407279 where: bonds (distance) C4'-P energy: -161.673 bonds (distance) P-C4' energy: -176.899 flat angles C4'-P-C4' energy: -198.041 flat angles P-C4'-P energy: -129.783 tors. eta vs tors. theta energy: -277.011 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2757.386648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.386648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.910252 (E_RNA) where: Base-Base interactions energy: -1912.477 where: short stacking energy: -780.299 Base-Backbone interact. energy: -0.844 local terms energy: -847.588985 where: bonds (distance) C4'-P energy: -160.480 bonds (distance) P-C4' energy: -140.335 flat angles C4'-P-C4' energy: -179.981 flat angles P-C4'-P energy: -133.543 tors. eta vs tors. theta energy: -233.250 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2539.466648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.466648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.351621 (E_RNA) where: Base-Base interactions energy: -1707.206 where: short stacking energy: -716.433 Base-Backbone interact. energy: -1.558 local terms energy: -835.588358 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -192.304 flat angles C4'-P-C4' energy: -182.082 flat angles P-C4'-P energy: -107.548 tors. eta vs tors. theta energy: -217.379 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2425.405052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.405052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.130487 (E_RNA) where: Base-Base interactions energy: -1678.440 where: short stacking energy: -693.437 Base-Backbone interact. energy: 1.619 local terms energy: -757.310105 where: bonds (distance) C4'-P energy: -140.004 bonds (distance) P-C4' energy: -121.896 flat angles C4'-P-C4' energy: -179.994 flat angles P-C4'-P energy: -117.834 tors. eta vs tors. theta energy: -197.583 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2283.508318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.508318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.471849 (E_RNA) where: Base-Base interactions energy: -1555.779 where: short stacking energy: -630.122 Base-Backbone interact. energy: 0.220 local terms energy: -739.912591 where: bonds (distance) C4'-P energy: -161.796 bonds (distance) P-C4' energy: -145.083 flat angles C4'-P-C4' energy: -152.093 flat angles P-C4'-P energy: -94.915 tors. eta vs tors. theta energy: -186.026 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2074.483725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.483725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.909475 (E_RNA) where: Base-Base interactions energy: -1422.241 where: short stacking energy: -572.617 Base-Backbone interact. energy: 5.232 local terms energy: -680.899738 where: bonds (distance) C4'-P energy: -132.705 bonds (distance) P-C4' energy: -141.365 flat angles C4'-P-C4' energy: -155.955 flat angles P-C4'-P energy: -102.984 tors. eta vs tors. theta energy: -147.891 Dist. restrs. and SS energy: 23.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1913.472290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.472290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.587311 (E_RNA) where: Base-Base interactions energy: -1285.625 where: short stacking energy: -500.061 Base-Backbone interact. energy: -2.596 local terms energy: -645.366890 where: bonds (distance) C4'-P energy: -125.151 bonds (distance) P-C4' energy: -144.867 flat angles C4'-P-C4' energy: -154.304 flat angles P-C4'-P energy: -87.179 tors. eta vs tors. theta energy: -133.866 Dist. restrs. and SS energy: 20.115 (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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -3317.151930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.151930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3320.258815 (E_RNA) where: Base-Base interactions energy: -2324.118 where: short stacking energy: -931.694 Base-Backbone interact. energy: -4.762 local terms energy: -991.379182 where: bonds (distance) C4'-P energy: -170.212 bonds (distance) P-C4' energy: -183.935 flat angles C4'-P-C4' energy: -199.382 flat angles P-C4'-P energy: -152.171 tors. eta vs tors. theta energy: -285.679 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -3183.680611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.680611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.891483 (E_RNA) where: Base-Base interactions energy: -2207.367 where: short stacking energy: -910.525 Base-Backbone interact. energy: -1.214 local terms energy: -979.311099 where: bonds (distance) C4'-P energy: -169.105 bonds (distance) P-C4' energy: -171.093 flat angles C4'-P-C4' energy: -203.434 flat angles P-C4'-P energy: -148.333 tors. eta vs tors. theta energy: -287.347 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -3047.371997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.371997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.536563 (E_RNA) where: Base-Base interactions energy: -2123.306 where: short stacking energy: -851.254 Base-Backbone interact. energy: -3.835 local terms energy: -924.395348 where: bonds (distance) C4'-P energy: -168.150 bonds (distance) P-C4' energy: -171.694 flat angles C4'-P-C4' energy: -196.773 flat angles P-C4'-P energy: -124.741 tors. eta vs tors. theta energy: -263.037 Dist. restrs. and SS energy: 4.165 (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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2934.349843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.349843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.414735 (E_RNA) where: Base-Base interactions energy: -2038.239 where: short stacking energy: -804.627 Base-Backbone interact. energy: -2.754 local terms energy: -896.422466 where: bonds (distance) C4'-P energy: -142.609 bonds (distance) P-C4' energy: -173.662 flat angles C4'-P-C4' energy: -187.056 flat angles P-C4'-P energy: -123.036 tors. eta vs tors. theta energy: -270.058 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2753.796890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.796890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.111805 (E_RNA) where: Base-Base interactions energy: -1849.642 where: short stacking energy: -758.425 Base-Backbone interact. energy: -2.031 local terms energy: -906.439569 where: bonds (distance) C4'-P energy: -165.789 bonds (distance) P-C4' energy: -184.548 flat angles C4'-P-C4' energy: -193.525 flat angles P-C4'-P energy: -126.282 tors. eta vs tors. theta energy: -236.296 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2547.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.153396 (E_RNA) where: Base-Base interactions energy: -1747.459 where: short stacking energy: -723.498 Base-Backbone interact. energy: 1.632 local terms energy: -805.326085 where: bonds (distance) C4'-P energy: -146.483 bonds (distance) P-C4' energy: -171.145 flat angles C4'-P-C4' energy: -161.011 flat angles P-C4'-P energy: -115.026 tors. eta vs tors. theta energy: -211.662 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2518.776994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.776994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.141725 (E_RNA) where: Base-Base interactions energy: -1710.703 where: short stacking energy: -676.690 Base-Backbone interact. energy: 4.460 local terms energy: -815.898752 where: bonds (distance) C4'-P energy: -172.928 bonds (distance) P-C4' energy: -160.553 flat angles C4'-P-C4' energy: -172.913 flat angles P-C4'-P energy: -96.100 tors. eta vs tors. theta energy: -213.405 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2298.121073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.121073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.969146 (E_RNA) where: Base-Base interactions energy: -1569.029 where: short stacking energy: -656.189 Base-Backbone interact. energy: 0.060 local terms energy: -737.000727 where: bonds (distance) C4'-P energy: -156.760 bonds (distance) P-C4' energy: -144.982 flat angles C4'-P-C4' energy: -162.599 flat angles P-C4'-P energy: -88.765 tors. eta vs tors. theta energy: -183.894 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2207.628767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.628767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.295285 (E_RNA) where: Base-Base interactions energy: -1517.909 where: short stacking energy: -591.536 Base-Backbone interact. energy: -2.571 local terms energy: -706.815528 where: bonds (distance) C4'-P energy: -130.859 bonds (distance) P-C4' energy: -157.076 flat angles C4'-P-C4' energy: -158.921 flat angles P-C4'-P energy: -107.474 tors. eta vs tors. theta energy: -152.486 Dist. restrs. and SS energy: 19.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1915.539581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.539581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.609451 (E_RNA) where: Base-Base interactions energy: -1280.283 where: short stacking energy: -502.255 Base-Backbone interact. energy: 2.011 local terms energy: -653.337444 where: bonds (distance) C4'-P energy: -144.789 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -127.396 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -139.873 Dist. restrs. and SS energy: 16.070 (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: 369 Temperature: 0.900000 Total energy: -3320.396445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.396445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3322.316950 (E_RNA) where: Base-Base interactions energy: -2329.156 where: short stacking energy: -953.077 Base-Backbone interact. energy: -5.448 local terms energy: -987.712992 where: bonds (distance) C4'-P energy: -163.386 bonds (distance) P-C4' energy: -182.439 flat angles C4'-P-C4' energy: -211.024 flat angles P-C4'-P energy: -139.325 tors. eta vs tors. theta energy: -291.539 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -3166.317770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.317770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.730337 (E_RNA) where: Base-Base interactions energy: -2182.903 where: short stacking energy: -891.151 Base-Backbone interact. energy: -3.742 local terms energy: -983.085619 where: bonds (distance) C4'-P energy: -165.185 bonds (distance) P-C4' energy: -176.508 flat angles C4'-P-C4' energy: -205.243 flat angles P-C4'-P energy: -150.971 tors. eta vs tors. theta energy: -285.178 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -3072.444766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.444766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.295307 (E_RNA) where: Base-Base interactions energy: -2135.447 where: short stacking energy: -868.350 Base-Backbone interact. energy: -2.591 local terms energy: -937.257537 where: bonds (distance) C4'-P energy: -154.720 bonds (distance) P-C4' energy: -166.138 flat angles C4'-P-C4' energy: -207.083 flat angles P-C4'-P energy: -124.415 tors. eta vs tors. theta energy: -284.901 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2969.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.987884 (E_RNA) where: Base-Base interactions energy: -2030.991 where: short stacking energy: -870.038 Base-Backbone interact. energy: -1.131 local terms energy: -940.865492 where: bonds (distance) C4'-P energy: -162.791 bonds (distance) P-C4' energy: -170.498 flat angles C4'-P-C4' energy: -204.432 flat angles P-C4'-P energy: -130.236 tors. eta vs tors. theta energy: -272.909 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2756.946955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.946955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.378564 (E_RNA) where: Base-Base interactions energy: -1897.623 where: short stacking energy: -786.812 Base-Backbone interact. energy: 2.452 local terms energy: -869.207153 where: bonds (distance) C4'-P energy: -152.860 bonds (distance) P-C4' energy: -170.162 flat angles C4'-P-C4' energy: -190.075 flat angles P-C4'-P energy: -113.399 tors. eta vs tors. theta energy: -242.711 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2599.016737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.016737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.856497 (E_RNA) where: Base-Base interactions energy: -1779.744 where: short stacking energy: -743.915 Base-Backbone interact. energy: -2.458 local terms energy: -821.654808 where: bonds (distance) C4'-P energy: -149.952 bonds (distance) P-C4' energy: -155.972 flat angles C4'-P-C4' energy: -184.490 flat angles P-C4'-P energy: -112.681 tors. eta vs tors. theta energy: -218.560 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2495.493537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.493537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.683608 (E_RNA) where: Base-Base interactions energy: -1698.431 where: short stacking energy: -703.189 Base-Backbone interact. energy: -0.770 local terms energy: -799.481905 where: bonds (distance) C4'-P energy: -141.476 bonds (distance) P-C4' energy: -164.651 flat angles C4'-P-C4' energy: -175.216 flat angles P-C4'-P energy: -111.028 tors. eta vs tors. theta energy: -207.111 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2293.417752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.417752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.844522 (E_RNA) where: Base-Base interactions energy: -1599.161 where: short stacking energy: -651.797 Base-Backbone interact. energy: 6.449 local terms energy: -706.132263 where: bonds (distance) C4'-P energy: -146.184 bonds (distance) P-C4' energy: -113.960 flat angles C4'-P-C4' energy: -170.102 flat angles P-C4'-P energy: -95.448 tors. eta vs tors. theta energy: -180.438 Dist. restrs. and SS energy: 5.427 (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: 369 Temperature: 1.300000 Total energy: -2166.047784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.047784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.856370 (E_RNA) where: Base-Base interactions energy: -1490.867 where: short stacking energy: -626.566 Base-Backbone interact. energy: -2.262 local terms energy: -690.727706 where: bonds (distance) C4'-P energy: -131.759 bonds (distance) P-C4' energy: -142.577 flat angles C4'-P-C4' energy: -145.271 flat angles P-C4'-P energy: -105.142 tors. eta vs tors. theta energy: -165.979 Dist. restrs. and SS energy: 17.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1916.485823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.485823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.205955 (E_RNA) where: Base-Base interactions energy: -1305.626 where: short stacking energy: -535.647 Base-Backbone interact. energy: 6.319 local terms energy: -635.898629 where: bonds (distance) C4'-P energy: -135.939 bonds (distance) P-C4' energy: -149.720 flat angles C4'-P-C4' energy: -121.790 flat angles P-C4'-P energy: -91.674 tors. eta vs tors. theta energy: -136.776 Dist. restrs. and SS energy: 18.720 (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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -3314.676531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.676531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3317.050125 (E_RNA) where: Base-Base interactions energy: -2297.772 where: short stacking energy: -925.789 Base-Backbone interact. energy: -5.241 local terms energy: -1014.037039 where: bonds (distance) C4'-P energy: -161.038 bonds (distance) P-C4' energy: -190.363 flat angles C4'-P-C4' energy: -216.881 flat angles P-C4'-P energy: -149.295 tors. eta vs tors. theta energy: -296.459 Dist. restrs. and SS energy: 2.374 (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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -3177.478236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.478236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.727852 (E_RNA) where: Base-Base interactions energy: -2187.506 where: short stacking energy: -892.584 Base-Backbone interact. energy: -6.238 local terms energy: -987.983179 where: bonds (distance) C4'-P energy: -174.980 bonds (distance) P-C4' energy: -183.701 flat angles C4'-P-C4' energy: -197.118 flat angles P-C4'-P energy: -134.854 tors. eta vs tors. theta energy: -297.331 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -3099.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.078628 (E_RNA) where: Base-Base interactions energy: -2133.432 where: short stacking energy: -895.855 Base-Backbone interact. energy: -5.010 local terms energy: -964.636775 where: bonds (distance) C4'-P energy: -190.555 bonds (distance) P-C4' energy: -159.911 flat angles C4'-P-C4' energy: -199.048 flat angles P-C4'-P energy: -132.411 tors. eta vs tors. theta energy: -282.712 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2906.356803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.356803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.207032 (E_RNA) where: Base-Base interactions energy: -2015.166 where: short stacking energy: -825.368 Base-Backbone interact. energy: -3.921 local terms energy: -893.119865 where: bonds (distance) C4'-P energy: -160.995 bonds (distance) P-C4' energy: -172.355 flat angles C4'-P-C4' energy: -186.449 flat angles P-C4'-P energy: -118.824 tors. eta vs tors. theta energy: -254.497 Dist. restrs. and SS energy: 5.850 (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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2756.415858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.415858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.107634 (E_RNA) where: Base-Base interactions energy: -1880.190 where: short stacking energy: -758.117 Base-Backbone interact. energy: -1.398 local terms energy: -877.519386 where: bonds (distance) C4'-P energy: -140.549 bonds (distance) P-C4' energy: -178.313 flat angles C4'-P-C4' energy: -208.603 flat angles P-C4'-P energy: -104.957 tors. eta vs tors. theta energy: -245.097 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2560.038357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.038357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.537299 (E_RNA) where: Base-Base interactions energy: -1746.417 where: short stacking energy: -751.962 Base-Backbone interact. energy: 2.463 local terms energy: -824.583581 where: bonds (distance) C4'-P energy: -143.549 bonds (distance) P-C4' energy: -164.654 flat angles C4'-P-C4' energy: -168.525 flat angles P-C4'-P energy: -119.212 tors. eta vs tors. theta energy: -228.644 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2514.926182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.926182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.404066 (E_RNA) where: Base-Base interactions energy: -1686.598 where: short stacking energy: -714.138 Base-Backbone interact. energy: -1.267 local terms energy: -833.539155 where: bonds (distance) C4'-P energy: -151.622 bonds (distance) P-C4' energy: -151.189 flat angles C4'-P-C4' energy: -183.736 flat angles P-C4'-P energy: -110.901 tors. eta vs tors. theta energy: -236.091 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2279.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.160531 (E_RNA) where: Base-Base interactions energy: -1499.592 where: short stacking energy: -620.980 Base-Backbone interact. energy: -1.291 local terms energy: -789.277730 where: bonds (distance) C4'-P energy: -156.040 bonds (distance) P-C4' energy: -161.056 flat angles C4'-P-C4' energy: -170.981 flat angles P-C4'-P energy: -122.854 tors. eta vs tors. theta energy: -178.348 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2185.987404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.168170 (E_RNA) where: Base-Base interactions energy: -1517.528 where: short stacking energy: -621.298 Base-Backbone interact. energy: 8.726 local terms energy: -692.366639 where: bonds (distance) C4'-P energy: -134.035 bonds (distance) P-C4' energy: -143.371 flat angles C4'-P-C4' energy: -141.666 flat angles P-C4'-P energy: -95.439 tors. eta vs tors. theta energy: -177.857 Dist. restrs. and SS energy: 15.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1932.033236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.033236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.276767 (E_RNA) where: Base-Base interactions energy: -1342.168 where: short stacking energy: -495.465 Base-Backbone interact. energy: 1.656 local terms energy: -610.765512 where: bonds (distance) C4'-P energy: -113.511 bonds (distance) P-C4' energy: -114.524 flat angles C4'-P-C4' energy: -164.799 flat angles P-C4'-P energy: -77.962 tors. eta vs tors. theta energy: -139.970 Dist. restrs. and SS energy: 19.244 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -3284.924496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.924496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.311715 (E_RNA) where: Base-Base interactions energy: -2270.207 where: short stacking energy: -926.451 Base-Backbone interact. energy: -0.095 local terms energy: -1017.009809 where: bonds (distance) C4'-P energy: -179.726 bonds (distance) P-C4' energy: -180.877 flat angles C4'-P-C4' energy: -211.901 flat angles P-C4'-P energy: -157.647 tors. eta vs tors. theta energy: -286.859 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -3144.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.933106 (E_RNA) where: Base-Base interactions energy: -2186.354 where: short stacking energy: -884.605 Base-Backbone interact. energy: -1.959 local terms energy: -960.620209 where: bonds (distance) C4'-P energy: -154.922 bonds (distance) P-C4' energy: -182.869 flat angles C4'-P-C4' energy: -209.920 flat angles P-C4'-P energy: -134.789 tors. eta vs tors. theta energy: -278.120 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -3091.743501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.743501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.070308 (E_RNA) where: Base-Base interactions energy: -2137.906 where: short stacking energy: -895.654 Base-Backbone interact. energy: -2.876 local terms energy: -955.288426 where: bonds (distance) C4'-P energy: -161.095 bonds (distance) P-C4' energy: -164.323 flat angles C4'-P-C4' energy: -208.271 flat angles P-C4'-P energy: -147.323 tors. eta vs tors. theta energy: -274.277 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2913.609813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.263921 (E_RNA) where: Base-Base interactions energy: -1997.137 where: short stacking energy: -828.024 Base-Backbone interact. energy: -5.457 local terms energy: -917.669770 where: bonds (distance) C4'-P energy: -170.068 bonds (distance) P-C4' energy: -154.696 flat angles C4'-P-C4' energy: -181.453 flat angles P-C4'-P energy: -145.926 tors. eta vs tors. theta energy: -265.527 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2799.119520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.119520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.423625 (E_RNA) where: Base-Base interactions energy: -1919.590 where: short stacking energy: -801.719 Base-Backbone interact. energy: -2.876 local terms energy: -881.957935 where: bonds (distance) C4'-P energy: -175.097 bonds (distance) P-C4' energy: -152.254 flat angles C4'-P-C4' energy: -180.352 flat angles P-C4'-P energy: -109.214 tors. eta vs tors. theta energy: -265.041 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2588.792388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.913104 (E_RNA) where: Base-Base interactions energy: -1763.054 where: short stacking energy: -750.583 Base-Backbone interact. energy: -2.882 local terms energy: -828.976727 where: bonds (distance) C4'-P energy: -156.189 bonds (distance) P-C4' energy: -163.946 flat angles C4'-P-C4' energy: -167.391 flat angles P-C4'-P energy: -121.609 tors. eta vs tors. theta energy: -219.843 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2522.384457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.384457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.836044 (E_RNA) where: Base-Base interactions energy: -1690.436 where: short stacking energy: -683.194 Base-Backbone interact. energy: -2.394 local terms energy: -834.005707 where: bonds (distance) C4'-P energy: -136.268 bonds (distance) P-C4' energy: -177.877 flat angles C4'-P-C4' energy: -174.691 flat angles P-C4'-P energy: -119.837 tors. eta vs tors. theta energy: -225.334 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2241.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.661847 (E_RNA) where: Base-Base interactions energy: -1540.125 where: short stacking energy: -626.985 Base-Backbone interact. energy: 1.795 local terms energy: -716.331857 where: bonds (distance) C4'-P energy: -124.355 bonds (distance) P-C4' energy: -130.219 flat angles C4'-P-C4' energy: -173.589 flat angles P-C4'-P energy: -106.940 tors. eta vs tors. theta energy: -181.229 Dist. restrs. and SS energy: 13.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2218.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.620731 (E_RNA) where: Base-Base interactions energy: -1544.595 where: short stacking energy: -623.606 Base-Backbone interact. energy: -2.762 local terms energy: -682.263661 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -122.482 flat angles C4'-P-C4' energy: -169.163 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -174.497 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1943.820378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.883107 (E_RNA) where: Base-Base interactions energy: -1336.499 where: short stacking energy: -554.821 Base-Backbone interact. energy: 1.975 local terms energy: -642.359262 where: bonds (distance) C4'-P energy: -136.125 bonds (distance) P-C4' energy: -137.215 flat angles C4'-P-C4' energy: -146.997 flat angles P-C4'-P energy: -76.178 tors. eta vs tors. theta energy: -145.845 Dist. restrs. and SS energy: 33.063 (S_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: 372 Temperature: 0.900000 Total energy: -3292.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.762757 (E_RNA) where: Base-Base interactions energy: -2319.086 where: short stacking energy: -945.895 Base-Backbone interact. energy: -5.845 local terms energy: -970.831742 where: bonds (distance) C4'-P energy: -156.567 bonds (distance) P-C4' energy: -175.139 flat angles C4'-P-C4' energy: -211.145 flat angles P-C4'-P energy: -143.095 tors. eta vs tors. theta energy: -284.885 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -3101.109662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.109662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.692164 (E_RNA) where: Base-Base interactions energy: -2155.371 where: short stacking energy: -847.238 Base-Backbone interact. energy: -1.397 local terms energy: -946.924000 where: bonds (distance) C4'-P energy: -173.810 bonds (distance) P-C4' energy: -166.669 flat angles C4'-P-C4' energy: -202.391 flat angles P-C4'-P energy: -129.561 tors. eta vs tors. theta energy: -274.492 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -3051.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.734114 (E_RNA) where: Base-Base interactions energy: -2124.360 where: short stacking energy: -832.906 Base-Backbone interact. energy: -0.746 local terms energy: -931.628370 where: bonds (distance) C4'-P energy: -163.121 bonds (distance) P-C4' energy: -177.973 flat angles C4'-P-C4' energy: -193.562 flat angles P-C4'-P energy: -134.555 tors. eta vs tors. theta energy: -262.417 Dist. restrs. and SS energy: 4.808 (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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2907.666223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.367737 (E_RNA) where: Base-Base interactions energy: -2004.571 where: short stacking energy: -837.158 Base-Backbone interact. energy: -4.120 local terms energy: -903.677159 where: bonds (distance) C4'-P energy: -158.936 bonds (distance) P-C4' energy: -185.342 flat angles C4'-P-C4' energy: -186.949 flat angles P-C4'-P energy: -105.701 tors. eta vs tors. theta energy: -266.749 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2774.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.221199 (E_RNA) where: Base-Base interactions energy: -1892.464 where: short stacking energy: -790.313 Base-Backbone interact. energy: 0.983 local terms energy: -887.740044 where: bonds (distance) C4'-P energy: -170.509 bonds (distance) P-C4' energy: -171.267 flat angles C4'-P-C4' energy: -184.427 flat angles P-C4'-P energy: -122.226 tors. eta vs tors. theta energy: -239.311 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2558.897852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.897852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.640428 (E_RNA) where: Base-Base interactions energy: -1721.196 where: short stacking energy: -703.371 Base-Backbone interact. energy: -3.018 local terms energy: -840.426461 where: bonds (distance) C4'-P energy: -161.487 bonds (distance) P-C4' energy: -157.970 flat angles C4'-P-C4' energy: -170.360 flat angles P-C4'-P energy: -120.426 tors. eta vs tors. theta energy: -230.184 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2496.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.733831 (E_RNA) where: Base-Base interactions energy: -1711.086 where: short stacking energy: -733.309 Base-Backbone interact. energy: -1.829 local terms energy: -786.818856 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -154.380 flat angles C4'-P-C4' energy: -173.585 flat angles P-C4'-P energy: -82.617 tors. eta vs tors. theta energy: -233.266 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2279.724863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.724863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.016222 (E_RNA) where: Base-Base interactions energy: -1603.617 where: short stacking energy: -668.313 Base-Backbone interact. energy: -0.340 local terms energy: -692.059301 where: bonds (distance) C4'-P energy: -122.664 bonds (distance) P-C4' energy: -130.627 flat angles C4'-P-C4' energy: -143.072 flat angles P-C4'-P energy: -93.399 tors. eta vs tors. theta energy: -202.298 Dist. restrs. and SS energy: 16.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2231.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.854481 (E_RNA) where: Base-Base interactions energy: -1527.422 where: short stacking energy: -591.368 Base-Backbone interact. energy: 0.890 local terms energy: -715.322720 where: bonds (distance) C4'-P energy: -144.398 bonds (distance) P-C4' energy: -162.503 flat angles C4'-P-C4' energy: -148.385 flat angles P-C4'-P energy: -76.386 tors. eta vs tors. theta energy: -183.651 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1927.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.682066 (E_RNA) where: Base-Base interactions energy: -1315.234 where: short stacking energy: -548.616 Base-Backbone interact. energy: 3.179 local terms energy: -640.627098 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -116.162 flat angles C4'-P-C4' energy: -164.579 flat angles P-C4'-P energy: -97.215 tors. eta vs tors. theta energy: -147.796 Dist. restrs. and SS energy: 24.834 (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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3268.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.269646 (E_RNA) where: Base-Base interactions energy: -2274.401 where: short stacking energy: -918.071 Base-Backbone interact. energy: -4.886 local terms energy: -992.982561 where: bonds (distance) C4'-P energy: -170.320 bonds (distance) P-C4' energy: -190.764 flat angles C4'-P-C4' energy: -213.907 flat angles P-C4'-P energy: -142.975 tors. eta vs tors. theta energy: -275.016 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -3150.620409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.620409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.598113 (E_RNA) where: Base-Base interactions energy: -2154.806 where: short stacking energy: -864.529 Base-Backbone interact. energy: -3.372 local terms energy: -995.420405 where: bonds (distance) C4'-P energy: -176.597 bonds (distance) P-C4' energy: -195.467 flat angles C4'-P-C4' energy: -218.230 flat angles P-C4'-P energy: -129.514 tors. eta vs tors. theta energy: -275.613 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -3014.628878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.628878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.840532 (E_RNA) where: Base-Base interactions energy: -2084.466 where: short stacking energy: -831.716 Base-Backbone interact. energy: -0.763 local terms energy: -932.611536 where: bonds (distance) C4'-P energy: -177.791 bonds (distance) P-C4' energy: -163.087 flat angles C4'-P-C4' energy: -192.225 flat angles P-C4'-P energy: -139.500 tors. eta vs tors. theta energy: -260.008 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2907.062209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.062209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.558776 (E_RNA) where: Base-Base interactions energy: -1992.891 where: short stacking energy: -824.688 Base-Backbone interact. energy: -0.100 local terms energy: -919.567385 where: bonds (distance) C4'-P energy: -179.550 bonds (distance) P-C4' energy: -156.818 flat angles C4'-P-C4' energy: -195.231 flat angles P-C4'-P energy: -133.761 tors. eta vs tors. theta energy: -254.207 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2790.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.695026 (E_RNA) where: Base-Base interactions energy: -1882.687 where: short stacking energy: -786.721 Base-Backbone interact. energy: -4.537 local terms energy: -907.470825 where: bonds (distance) C4'-P energy: -143.718 bonds (distance) P-C4' energy: -177.081 flat angles C4'-P-C4' energy: -191.486 flat angles P-C4'-P energy: -132.993 tors. eta vs tors. theta energy: -262.193 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2595.811238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.811238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.084242 (E_RNA) where: Base-Base interactions energy: -1775.421 where: short stacking energy: -741.577 Base-Backbone interact. energy: -3.367 local terms energy: -821.295719 where: bonds (distance) C4'-P energy: -143.663 bonds (distance) P-C4' energy: -141.757 flat angles C4'-P-C4' energy: -175.221 flat angles P-C4'-P energy: -127.909 tors. eta vs tors. theta energy: -232.746 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2484.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.257093 (E_RNA) where: Base-Base interactions energy: -1676.197 where: short stacking energy: -678.246 Base-Backbone interact. energy: -3.813 local terms energy: -810.247355 where: bonds (distance) C4'-P energy: -149.851 bonds (distance) P-C4' energy: -148.223 flat angles C4'-P-C4' energy: -168.249 flat angles P-C4'-P energy: -135.070 tors. eta vs tors. theta energy: -208.855 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2215.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.059927 (E_RNA) where: Base-Base interactions energy: -1484.880 where: short stacking energy: -588.513 Base-Backbone interact. energy: -7.129 local terms energy: -739.050295 where: bonds (distance) C4'-P energy: -149.827 bonds (distance) P-C4' energy: -158.534 flat angles C4'-P-C4' energy: -162.771 flat angles P-C4'-P energy: -90.629 tors. eta vs tors. theta energy: -177.290 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2193.058172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.058172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.510883 (E_RNA) where: Base-Base interactions energy: -1481.215 where: short stacking energy: -605.088 Base-Backbone interact. energy: -5.016 local terms energy: -723.279203 where: bonds (distance) C4'-P energy: -156.751 bonds (distance) P-C4' energy: -148.393 flat angles C4'-P-C4' energy: -146.033 flat angles P-C4'-P energy: -105.673 tors. eta vs tors. theta energy: -166.431 Dist. restrs. and SS energy: 16.453 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1943.195958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.195958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.237186 (E_RNA) where: Base-Base interactions energy: -1299.166 where: short stacking energy: -518.774 Base-Backbone interact. energy: -2.453 local terms energy: -676.618478 where: bonds (distance) C4'-P energy: -140.236 bonds (distance) P-C4' energy: -143.740 flat angles C4'-P-C4' energy: -145.473 flat angles P-C4'-P energy: -85.783 tors. eta vs tors. theta energy: -161.386 Dist. restrs. and SS energy: 35.041 (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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3281.719846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.719846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.853080 (E_RNA) where: Base-Base interactions energy: -2297.238 where: short stacking energy: -914.983 Base-Backbone interact. energy: 0.982 local terms energy: -987.597234 where: bonds (distance) C4'-P energy: -180.748 bonds (distance) P-C4' energy: -175.947 flat angles C4'-P-C4' energy: -213.474 flat angles P-C4'-P energy: -136.266 tors. eta vs tors. theta energy: -281.163 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -3144.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.467822 (E_RNA) where: Base-Base interactions energy: -2195.638 where: short stacking energy: -888.385 Base-Backbone interact. energy: -0.103 local terms energy: -952.726451 where: bonds (distance) C4'-P energy: -179.755 bonds (distance) P-C4' energy: -173.728 flat angles C4'-P-C4' energy: -191.269 flat angles P-C4'-P energy: -125.978 tors. eta vs tors. theta energy: -281.997 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -3059.340063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.340063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.782284 (E_RNA) where: Base-Base interactions energy: -2088.986 where: short stacking energy: -851.578 Base-Backbone interact. energy: 0.810 local terms energy: -977.605946 where: bonds (distance) C4'-P energy: -168.432 bonds (distance) P-C4' energy: -189.949 flat angles C4'-P-C4' energy: -212.106 flat angles P-C4'-P energy: -131.009 tors. eta vs tors. theta energy: -276.110 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2952.721064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.721064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.039087 (E_RNA) where: Base-Base interactions energy: -2050.022 where: short stacking energy: -833.187 Base-Backbone interact. energy: -4.176 local terms energy: -902.841209 where: bonds (distance) C4'-P energy: -153.763 bonds (distance) P-C4' energy: -180.832 flat angles C4'-P-C4' energy: -184.336 flat angles P-C4'-P energy: -126.252 tors. eta vs tors. theta energy: -257.658 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2786.573057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.573057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.086435 (E_RNA) where: Base-Base interactions energy: -1899.854 where: short stacking energy: -785.916 Base-Backbone interact. energy: -1.612 local terms energy: -887.620243 where: bonds (distance) C4'-P energy: -150.666 bonds (distance) P-C4' energy: -151.769 flat angles C4'-P-C4' energy: -202.197 flat angles P-C4'-P energy: -127.922 tors. eta vs tors. theta energy: -255.066 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2592.218755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.218755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.951028 (E_RNA) where: Base-Base interactions energy: -1744.043 where: short stacking energy: -704.315 Base-Backbone interact. energy: -0.492 local terms energy: -853.416064 where: bonds (distance) C4'-P energy: -174.915 bonds (distance) P-C4' energy: -172.872 flat angles C4'-P-C4' energy: -168.792 flat angles P-C4'-P energy: -112.100 tors. eta vs tors. theta energy: -224.737 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2497.474334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.474334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.753856 (E_RNA) where: Base-Base interactions energy: -1742.854 where: short stacking energy: -702.461 Base-Backbone interact. energy: -1.577 local terms energy: -757.322660 where: bonds (distance) C4'-P energy: -140.983 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -170.720 flat angles P-C4'-P energy: -118.788 tors. eta vs tors. theta energy: -197.151 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2272.487945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.487945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.229283 (E_RNA) where: Base-Base interactions energy: -1545.921 where: short stacking energy: -632.044 Base-Backbone interact. energy: -0.199 local terms energy: -742.108528 where: bonds (distance) C4'-P energy: -148.598 bonds (distance) P-C4' energy: -140.033 flat angles C4'-P-C4' energy: -160.281 flat angles P-C4'-P energy: -120.924 tors. eta vs tors. theta energy: -172.273 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2217.026690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.026690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.361100 (E_RNA) where: Base-Base interactions energy: -1495.045 where: short stacking energy: -576.173 Base-Backbone interact. energy: -1.182 local terms energy: -732.133288 where: bonds (distance) C4'-P energy: -153.843 bonds (distance) P-C4' energy: -137.929 flat angles C4'-P-C4' energy: -150.139 flat angles P-C4'-P energy: -122.369 tors. eta vs tors. theta energy: -167.852 Dist. restrs. and SS energy: 11.334 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1891.847631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.847631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.557653 (E_RNA) where: Base-Base interactions energy: -1339.641 where: short stacking energy: -518.781 Base-Backbone interact. energy: 2.823 local terms energy: -584.739280 where: bonds (distance) C4'-P energy: -121.750 bonds (distance) P-C4' energy: -108.927 flat angles C4'-P-C4' energy: -167.023 flat angles P-C4'-P energy: -75.707 tors. eta vs tors. theta energy: -111.331 Dist. restrs. and SS energy: 29.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3294.937543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.937543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.079677 (E_RNA) where: Base-Base interactions energy: -2300.856 where: short stacking energy: -941.392 Base-Backbone interact. energy: -7.471 local terms energy: -988.753429 where: bonds (distance) C4'-P energy: -183.045 bonds (distance) P-C4' energy: -166.275 flat angles C4'-P-C4' energy: -213.868 flat angles P-C4'-P energy: -140.612 tors. eta vs tors. theta energy: -284.954 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -3127.572983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.572983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.587378 (E_RNA) where: Base-Base interactions energy: -2156.175 where: short stacking energy: -866.908 Base-Backbone interact. energy: -1.067 local terms energy: -975.345818 where: bonds (distance) C4'-P energy: -176.019 bonds (distance) P-C4' energy: -179.627 flat angles C4'-P-C4' energy: -212.268 flat angles P-C4'-P energy: -135.713 tors. eta vs tors. theta energy: -271.717 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -3033.621702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.621702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.706673 (E_RNA) where: Base-Base interactions energy: -2072.168 where: short stacking energy: -852.912 Base-Backbone interact. energy: -2.674 local terms energy: -960.865075 where: bonds (distance) C4'-P energy: -167.360 bonds (distance) P-C4' energy: -181.545 flat angles C4'-P-C4' energy: -197.514 flat angles P-C4'-P energy: -135.649 tors. eta vs tors. theta energy: -278.797 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2930.525319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.525319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.371758 (E_RNA) where: Base-Base interactions energy: -2005.596 where: short stacking energy: -830.588 Base-Backbone interact. energy: -2.898 local terms energy: -924.878076 where: bonds (distance) C4'-P energy: -184.609 bonds (distance) P-C4' energy: -175.860 flat angles C4'-P-C4' energy: -170.825 flat angles P-C4'-P energy: -129.547 tors. eta vs tors. theta energy: -264.037 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2807.255169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.255169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.844005 (E_RNA) where: Base-Base interactions energy: -1931.690 where: short stacking energy: -824.482 Base-Backbone interact. energy: -2.185 local terms energy: -876.968989 where: bonds (distance) C4'-P energy: -128.622 bonds (distance) P-C4' energy: -170.525 flat angles C4'-P-C4' energy: -188.749 flat angles P-C4'-P energy: -136.531 tors. eta vs tors. theta energy: -252.541 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2580.916221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.748819 (E_RNA) where: Base-Base interactions energy: -1765.013 where: short stacking energy: -728.823 Base-Backbone interact. energy: -1.767 local terms energy: -819.968199 where: bonds (distance) C4'-P energy: -149.863 bonds (distance) P-C4' energy: -150.396 flat angles C4'-P-C4' energy: -174.002 flat angles P-C4'-P energy: -121.582 tors. eta vs tors. theta energy: -224.124 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2455.102120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.102120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.444321 (E_RNA) where: Base-Base interactions energy: -1664.057 where: short stacking energy: -673.888 Base-Backbone interact. energy: 1.896 local terms energy: -801.282891 where: bonds (distance) C4'-P energy: -123.119 bonds (distance) P-C4' energy: -164.350 flat angles C4'-P-C4' energy: -181.642 flat angles P-C4'-P energy: -117.116 tors. eta vs tors. theta energy: -215.056 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2284.211396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.211396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.441172 (E_RNA) where: Base-Base interactions energy: -1547.586 where: short stacking energy: -654.797 Base-Backbone interact. energy: 0.153 local terms energy: -756.008168 where: bonds (distance) C4'-P energy: -141.150 bonds (distance) P-C4' energy: -147.245 flat angles C4'-P-C4' energy: -174.661 flat angles P-C4'-P energy: -104.874 tors. eta vs tors. theta energy: -188.078 Dist. restrs. and SS energy: 19.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2242.244290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.244290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.019464 (E_RNA) where: Base-Base interactions energy: -1501.456 where: short stacking energy: -635.427 Base-Backbone interact. energy: 3.353 local terms energy: -753.916345 where: bonds (distance) C4'-P energy: -163.388 bonds (distance) P-C4' energy: -159.327 flat angles C4'-P-C4' energy: -146.014 flat angles P-C4'-P energy: -108.182 tors. eta vs tors. theta energy: -177.005 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1911.091079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.188239 (E_RNA) where: Base-Base interactions energy: -1287.224 where: short stacking energy: -501.057 Base-Backbone interact. energy: -3.373 local terms energy: -658.591661 where: bonds (distance) C4'-P energy: -127.598 bonds (distance) P-C4' energy: -148.703 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -105.544 tors. eta vs tors. theta energy: -129.468 Dist. restrs. and SS energy: 38.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3307.067513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.067513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.570253 (E_RNA) where: Base-Base interactions energy: -2305.081 where: short stacking energy: -945.029 Base-Backbone interact. energy: -2.404 local terms energy: -1002.084330 where: bonds (distance) C4'-P energy: -178.980 bonds (distance) P-C4' energy: -170.797 flat angles C4'-P-C4' energy: -220.174 flat angles P-C4'-P energy: -140.570 tors. eta vs tors. theta energy: -291.564 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -3150.742784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.742784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.656988 (E_RNA) where: Base-Base interactions energy: -2202.799 where: short stacking energy: -877.485 Base-Backbone interact. energy: -0.143 local terms energy: -951.715422 where: bonds (distance) C4'-P energy: -187.185 bonds (distance) P-C4' energy: -170.750 flat angles C4'-P-C4' energy: -183.777 flat angles P-C4'-P energy: -130.000 tors. eta vs tors. theta energy: -280.004 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -3015.700776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.700776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.344497 (E_RNA) where: Base-Base interactions energy: -2080.490 where: short stacking energy: -856.606 Base-Backbone interact. energy: -6.061 local terms energy: -934.792788 where: bonds (distance) C4'-P energy: -175.337 bonds (distance) P-C4' energy: -175.955 flat angles C4'-P-C4' energy: -193.203 flat angles P-C4'-P energy: -140.393 tors. eta vs tors. theta energy: -249.905 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2946.311034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.311034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.916702 (E_RNA) where: Base-Base interactions energy: -2039.941 where: short stacking energy: -827.321 Base-Backbone interact. energy: -5.492 local terms energy: -904.483606 where: bonds (distance) C4'-P energy: -131.855 bonds (distance) P-C4' energy: -171.313 flat angles C4'-P-C4' energy: -204.641 flat angles P-C4'-P energy: -131.499 tors. eta vs tors. theta energy: -265.176 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2742.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.449733 (E_RNA) where: Base-Base interactions energy: -1875.251 where: short stacking energy: -781.813 Base-Backbone interact. energy: 1.405 local terms energy: -872.603571 where: bonds (distance) C4'-P energy: -158.750 bonds (distance) P-C4' energy: -153.359 flat angles C4'-P-C4' energy: -195.541 flat angles P-C4'-P energy: -123.909 tors. eta vs tors. theta energy: -241.044 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2502.998918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.998918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.081651 (E_RNA) where: Base-Base interactions energy: -1709.469 where: short stacking energy: -704.792 Base-Backbone interact. energy: -3.433 local terms energy: -794.179326 where: bonds (distance) C4'-P energy: -152.604 bonds (distance) P-C4' energy: -148.302 flat angles C4'-P-C4' energy: -180.342 flat angles P-C4'-P energy: -109.466 tors. eta vs tors. theta energy: -203.466 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2472.531074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.531074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.613393 (E_RNA) where: Base-Base interactions energy: -1659.738 where: short stacking energy: -662.086 Base-Backbone interact. energy: 6.212 local terms energy: -832.087197 where: bonds (distance) C4'-P energy: -144.449 bonds (distance) P-C4' energy: -175.226 flat angles C4'-P-C4' energy: -173.069 flat angles P-C4'-P energy: -133.056 tors. eta vs tors. theta energy: -206.288 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2335.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.609232 (E_RNA) where: Base-Base interactions energy: -1584.438 where: short stacking energy: -652.570 Base-Backbone interact. energy: -4.402 local terms energy: -764.768729 where: bonds (distance) C4'-P energy: -141.540 bonds (distance) P-C4' energy: -149.260 flat angles C4'-P-C4' energy: -167.199 flat angles P-C4'-P energy: -97.270 tors. eta vs tors. theta energy: -209.499 Dist. restrs. and SS energy: 17.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2240.497810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.959192 (E_RNA) where: Base-Base interactions energy: -1517.723 where: short stacking energy: -605.846 Base-Backbone interact. energy: -4.489 local terms energy: -726.746629 where: bonds (distance) C4'-P energy: -142.293 bonds (distance) P-C4' energy: -135.061 flat angles C4'-P-C4' energy: -154.003 flat angles P-C4'-P energy: -118.654 tors. eta vs tors. theta energy: -176.736 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1957.603387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.603387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.278750 (E_RNA) where: Base-Base interactions energy: -1356.808 where: short stacking energy: -554.645 Base-Backbone interact. energy: -1.454 local terms energy: -628.016189 where: bonds (distance) C4'-P energy: -126.060 bonds (distance) P-C4' energy: -123.753 flat angles C4'-P-C4' energy: -157.329 flat angles P-C4'-P energy: -77.364 tors. eta vs tors. theta energy: -143.510 Dist. restrs. and SS energy: 28.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3309.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3311.271474 (E_RNA) where: Base-Base interactions energy: -2315.804 where: short stacking energy: -911.460 Base-Backbone interact. energy: -3.098 local terms energy: -992.369230 where: bonds (distance) C4'-P energy: -170.741 bonds (distance) P-C4' energy: -185.420 flat angles C4'-P-C4' energy: -202.637 flat angles P-C4'-P energy: -147.710 tors. eta vs tors. theta energy: -285.861 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -3190.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3194.420751 (E_RNA) where: Base-Base interactions energy: -2212.872 where: short stacking energy: -915.821 Base-Backbone interact. energy: -5.757 local terms energy: -975.792178 where: bonds (distance) C4'-P energy: -172.152 bonds (distance) P-C4' energy: -161.447 flat angles C4'-P-C4' energy: -209.454 flat angles P-C4'-P energy: -147.906 tors. eta vs tors. theta energy: -284.833 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2995.793681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.793681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.548125 (E_RNA) where: Base-Base interactions energy: -2054.728 where: short stacking energy: -838.417 Base-Backbone interact. energy: 3.262 local terms energy: -947.082034 where: bonds (distance) C4'-P energy: -158.476 bonds (distance) P-C4' energy: -170.337 flat angles C4'-P-C4' energy: -201.486 flat angles P-C4'-P energy: -148.617 tors. eta vs tors. theta energy: -268.166 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2919.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.965912 (E_RNA) where: Base-Base interactions energy: -2007.661 where: short stacking energy: -812.407 Base-Backbone interact. energy: 0.636 local terms energy: -915.941224 where: bonds (distance) C4'-P energy: -183.789 bonds (distance) P-C4' energy: -144.254 flat angles C4'-P-C4' energy: -188.684 flat angles P-C4'-P energy: -144.698 tors. eta vs tors. theta energy: -254.516 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2733.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.014033 (E_RNA) where: Base-Base interactions energy: -1851.325 where: short stacking energy: -757.617 Base-Backbone interact. energy: 0.770 local terms energy: -886.459007 where: bonds (distance) C4'-P energy: -157.150 bonds (distance) P-C4' energy: -159.950 flat angles C4'-P-C4' energy: -203.243 flat angles P-C4'-P energy: -121.530 tors. eta vs tors. theta energy: -244.586 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2492.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.657050 (E_RNA) where: Base-Base interactions energy: -1673.012 where: short stacking energy: -683.266 Base-Backbone interact. energy: -3.449 local terms energy: -819.195736 where: bonds (distance) C4'-P energy: -168.276 bonds (distance) P-C4' energy: -157.394 flat angles C4'-P-C4' energy: -182.246 flat angles P-C4'-P energy: -116.245 tors. eta vs tors. theta energy: -195.035 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2507.030927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.030927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.138011 (E_RNA) where: Base-Base interactions energy: -1703.665 where: short stacking energy: -715.930 Base-Backbone interact. energy: -1.522 local terms energy: -810.951095 where: bonds (distance) C4'-P energy: -134.686 bonds (distance) P-C4' energy: -154.532 flat angles C4'-P-C4' energy: -179.072 flat angles P-C4'-P energy: -120.670 tors. eta vs tors. theta energy: -221.991 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2393.486319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.486319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.063230 (E_RNA) where: Base-Base interactions energy: -1616.842 where: short stacking energy: -679.301 Base-Backbone interact. energy: -2.067 local terms energy: -795.154791 where: bonds (distance) C4'-P energy: -153.535 bonds (distance) P-C4' energy: -144.165 flat angles C4'-P-C4' energy: -175.590 flat angles P-C4'-P energy: -107.263 tors. eta vs tors. theta energy: -214.601 Dist. restrs. and SS energy: 20.577 (S_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: 377 Temperature: 1.300000 Total energy: -2255.431853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.431853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.435186 (E_RNA) where: Base-Base interactions energy: -1537.133 where: short stacking energy: -638.602 Base-Backbone interact. energy: 2.571 local terms energy: -731.872902 where: bonds (distance) C4'-P energy: -134.061 bonds (distance) P-C4' energy: -149.533 flat angles C4'-P-C4' energy: -175.511 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -179.498 Dist. restrs. and SS energy: 11.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2067.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.509987 (E_RNA) where: Base-Base interactions energy: -1410.802 where: short stacking energy: -568.367 Base-Backbone interact. energy: -3.185 local terms energy: -678.523513 where: bonds (distance) C4'-P energy: -125.660 bonds (distance) P-C4' energy: -139.422 flat angles C4'-P-C4' energy: -148.745 flat angles P-C4'-P energy: -109.113 tors. eta vs tors. theta energy: -155.584 Dist. restrs. and SS energy: 24.989 (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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3300.612582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.612582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3304.772817 (E_RNA) where: Base-Base interactions energy: -2281.918 where: short stacking energy: -945.558 Base-Backbone interact. energy: -2.234 local terms energy: -1020.620583 where: bonds (distance) C4'-P energy: -179.657 bonds (distance) P-C4' energy: -190.280 flat angles C4'-P-C4' energy: -207.118 flat angles P-C4'-P energy: -148.083 tors. eta vs tors. theta energy: -295.482 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -3167.615656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.615656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.100082 (E_RNA) where: Base-Base interactions energy: -2198.860 where: short stacking energy: -892.973 Base-Backbone interact. energy: 0.551 local terms energy: -973.791349 where: bonds (distance) C4'-P energy: -179.946 bonds (distance) P-C4' energy: -162.512 flat angles C4'-P-C4' energy: -205.542 flat angles P-C4'-P energy: -146.032 tors. eta vs tors. theta energy: -279.760 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -3062.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.308493 (E_RNA) where: Base-Base interactions energy: -2104.189 where: short stacking energy: -865.690 Base-Backbone interact. energy: 0.178 local terms energy: -963.297555 where: bonds (distance) C4'-P energy: -179.581 bonds (distance) P-C4' energy: -179.020 flat angles C4'-P-C4' energy: -194.201 flat angles P-C4'-P energy: -120.357 tors. eta vs tors. theta energy: -290.138 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2940.695330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.695330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.389530 (E_RNA) where: Base-Base interactions energy: -2032.083 where: short stacking energy: -821.531 Base-Backbone interact. energy: -3.383 local terms energy: -908.922783 where: bonds (distance) C4'-P energy: -156.508 bonds (distance) P-C4' energy: -153.802 flat angles C4'-P-C4' energy: -198.557 flat angles P-C4'-P energy: -140.333 tors. eta vs tors. theta energy: -259.723 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2737.751752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.751752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.898922 (E_RNA) where: Base-Base interactions energy: -1854.583 where: short stacking energy: -753.179 Base-Backbone interact. energy: 1.193 local terms energy: -889.508884 where: bonds (distance) C4'-P energy: -165.061 bonds (distance) P-C4' energy: -166.369 flat angles C4'-P-C4' energy: -189.484 flat angles P-C4'-P energy: -129.307 tors. eta vs tors. theta energy: -239.289 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2569.826719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.826719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.435309 (E_RNA) where: Base-Base interactions energy: -1756.663 where: short stacking energy: -710.805 Base-Backbone interact. energy: -3.661 local terms energy: -814.111809 where: bonds (distance) C4'-P energy: -179.340 bonds (distance) P-C4' energy: -149.139 flat angles C4'-P-C4' energy: -186.009 flat angles P-C4'-P energy: -96.043 tors. eta vs tors. theta energy: -203.581 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2392.925859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.925859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.786810 (E_RNA) where: Base-Base interactions energy: -1622.772 where: short stacking energy: -657.659 Base-Backbone interact. energy: -0.888 local terms energy: -778.126922 where: bonds (distance) C4'-P energy: -161.629 bonds (distance) P-C4' energy: -156.101 flat angles C4'-P-C4' energy: -162.468 flat angles P-C4'-P energy: -114.859 tors. eta vs tors. theta energy: -183.071 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2271.469164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.469164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.683470 (E_RNA) where: Base-Base interactions energy: -1586.896 where: short stacking energy: -644.644 Base-Backbone interact. energy: 1.081 local terms energy: -710.868171 where: bonds (distance) C4'-P energy: -141.455 bonds (distance) P-C4' energy: -144.705 flat angles C4'-P-C4' energy: -148.898 flat angles P-C4'-P energy: -93.691 tors. eta vs tors. theta energy: -182.120 Dist. restrs. and SS energy: 25.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2240.884928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.884928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.716174 (E_RNA) where: Base-Base interactions energy: -1533.607 where: short stacking energy: -618.837 Base-Backbone interact. energy: 0.814 local terms energy: -717.923762 where: bonds (distance) C4'-P energy: -123.272 bonds (distance) P-C4' energy: -160.332 flat angles C4'-P-C4' energy: -146.807 flat angles P-C4'-P energy: -95.107 tors. eta vs tors. theta energy: -192.404 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -2074.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.604957 (E_RNA) where: Base-Base interactions energy: -1413.795 where: short stacking energy: -565.763 Base-Backbone interact. energy: 0.316 local terms energy: -683.126254 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -156.765 flat angles C4'-P-C4' energy: -120.960 flat angles P-C4'-P energy: -106.647 tors. eta vs tors. theta energy: -173.714 Dist. restrs. and SS energy: 22.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3318.569992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.569992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3321.874338 (E_RNA) where: Base-Base interactions energy: -2298.147 where: short stacking energy: -938.147 Base-Backbone interact. energy: -3.426 local terms energy: -1020.301522 where: bonds (distance) C4'-P energy: -173.855 bonds (distance) P-C4' energy: -187.404 flat angles C4'-P-C4' energy: -210.617 flat angles P-C4'-P energy: -145.145 tors. eta vs tors. theta energy: -303.280 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -3168.673682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.673682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.146334 (E_RNA) where: Base-Base interactions energy: -2189.183 where: short stacking energy: -918.492 Base-Backbone interact. energy: 1.703 local terms energy: -986.666468 where: bonds (distance) C4'-P energy: -177.995 bonds (distance) P-C4' energy: -183.804 flat angles C4'-P-C4' energy: -211.599 flat angles P-C4'-P energy: -136.466 tors. eta vs tors. theta energy: -276.802 Dist. restrs. and SS energy: 5.473 (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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -3060.491632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.491632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.074395 (E_RNA) where: Base-Base interactions energy: -2122.588 where: short stacking energy: -856.994 Base-Backbone interact. energy: -1.683 local terms energy: -940.803852 where: bonds (distance) C4'-P energy: -172.621 bonds (distance) P-C4' energy: -180.154 flat angles C4'-P-C4' energy: -187.774 flat angles P-C4'-P energy: -135.210 tors. eta vs tors. theta energy: -265.046 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2936.482008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.482008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.051604 (E_RNA) where: Base-Base interactions energy: -2051.442 where: short stacking energy: -827.810 Base-Backbone interact. energy: -4.967 local terms energy: -886.643380 where: bonds (distance) C4'-P energy: -141.792 bonds (distance) P-C4' energy: -174.321 flat angles C4'-P-C4' energy: -205.657 flat angles P-C4'-P energy: -124.361 tors. eta vs tors. theta energy: -240.513 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2768.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.731010 (E_RNA) where: Base-Base interactions energy: -1881.222 where: short stacking energy: -760.445 Base-Backbone interact. energy: -0.331 local terms energy: -891.178570 where: bonds (distance) C4'-P energy: -152.866 bonds (distance) P-C4' energy: -154.272 flat angles C4'-P-C4' energy: -194.579 flat angles P-C4'-P energy: -122.093 tors. eta vs tors. theta energy: -267.369 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2628.461917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.461917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.579399 (E_RNA) where: Base-Base interactions energy: -1806.305 where: short stacking energy: -737.557 Base-Backbone interact. energy: -0.854 local terms energy: -824.420793 where: bonds (distance) C4'-P energy: -160.147 bonds (distance) P-C4' energy: -152.483 flat angles C4'-P-C4' energy: -171.004 flat angles P-C4'-P energy: -110.361 tors. eta vs tors. theta energy: -230.426 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2400.515773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.515773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.907076 (E_RNA) where: Base-Base interactions energy: -1627.544 where: short stacking energy: -669.355 Base-Backbone interact. energy: -4.917 local terms energy: -776.446142 where: bonds (distance) C4'-P energy: -162.175 bonds (distance) P-C4' energy: -144.351 flat angles C4'-P-C4' energy: -166.238 flat angles P-C4'-P energy: -109.630 tors. eta vs tors. theta energy: -194.053 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2308.741587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.813375 (E_RNA) where: Base-Base interactions energy: -1558.531 where: short stacking energy: -632.757 Base-Backbone interact. energy: 2.063 local terms energy: -764.345374 where: bonds (distance) C4'-P energy: -135.456 bonds (distance) P-C4' energy: -163.392 flat angles C4'-P-C4' energy: -165.379 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -205.775 Dist. restrs. and SS energy: 12.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2176.019186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.019186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.245712 (E_RNA) where: Base-Base interactions energy: -1505.709 where: short stacking energy: -629.236 Base-Backbone interact. energy: 2.762 local terms energy: -691.298170 where: bonds (distance) C4'-P energy: -131.927 bonds (distance) P-C4' energy: -136.823 flat angles C4'-P-C4' energy: -167.214 flat angles P-C4'-P energy: -80.792 tors. eta vs tors. theta energy: -174.543 Dist. restrs. and SS energy: 18.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1971.974943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.974943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.795318 (E_RNA) where: Base-Base interactions energy: -1363.981 where: short stacking energy: -514.660 Base-Backbone interact. energy: 5.328 local terms energy: -640.142505 where: bonds (distance) C4'-P energy: -141.981 bonds (distance) P-C4' energy: -118.164 flat angles C4'-P-C4' energy: -143.528 flat angles P-C4'-P energy: -97.054 tors. eta vs tors. theta energy: -139.414 Dist. restrs. and SS energy: 26.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -3327.331763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3327.331763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3330.190364 (E_RNA) where: Base-Base interactions energy: -2314.092 where: short stacking energy: -963.819 Base-Backbone interact. energy: -4.945 local terms energy: -1011.153572 where: bonds (distance) C4'-P energy: -172.790 bonds (distance) P-C4' energy: -173.785 flat angles C4'-P-C4' energy: -207.441 flat angles P-C4'-P energy: -158.419 tors. eta vs tors. theta energy: -298.720 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -3179.915324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.915324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.818025 (E_RNA) where: Base-Base interactions energy: -2202.685 where: short stacking energy: -885.564 Base-Backbone interact. energy: 0.051 local terms energy: -981.184826 where: bonds (distance) C4'-P energy: -187.347 bonds (distance) P-C4' energy: -174.155 flat angles C4'-P-C4' energy: -210.659 flat angles P-C4'-P energy: -131.653 tors. eta vs tors. theta energy: -277.371 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -3031.001175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.001175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.405382 (E_RNA) where: Base-Base interactions energy: -2101.582 where: short stacking energy: -853.816 Base-Backbone interact. energy: -2.642 local terms energy: -929.181315 where: bonds (distance) C4'-P energy: -148.474 bonds (distance) P-C4' energy: -178.734 flat angles C4'-P-C4' energy: -203.544 flat angles P-C4'-P energy: -135.742 tors. eta vs tors. theta energy: -262.687 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2915.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.268429 (E_RNA) where: Base-Base interactions energy: -2015.317 where: short stacking energy: -853.078 Base-Backbone interact. energy: -2.154 local terms energy: -902.797154 where: bonds (distance) C4'-P energy: -150.667 bonds (distance) P-C4' energy: -180.860 flat angles C4'-P-C4' energy: -182.434 flat angles P-C4'-P energy: -123.625 tors. eta vs tors. theta energy: -265.211 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2759.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.220768 (E_RNA) where: Base-Base interactions energy: -1869.884 where: short stacking energy: -789.830 Base-Backbone interact. energy: 0.465 local terms energy: -893.801733 where: bonds (distance) C4'-P energy: -179.513 bonds (distance) P-C4' energy: -158.874 flat angles C4'-P-C4' energy: -177.320 flat angles P-C4'-P energy: -126.657 tors. eta vs tors. theta energy: -251.438 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2556.894084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.894084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.414053 (E_RNA) where: Base-Base interactions energy: -1764.227 where: short stacking energy: -722.234 Base-Backbone interact. energy: -0.485 local terms energy: -801.701427 where: bonds (distance) C4'-P energy: -153.312 bonds (distance) P-C4' energy: -132.441 flat angles C4'-P-C4' energy: -180.990 flat angles P-C4'-P energy: -109.343 tors. eta vs tors. theta energy: -225.615 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2403.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.435177 (E_RNA) where: Base-Base interactions energy: -1659.966 where: short stacking energy: -698.925 Base-Backbone interact. energy: -4.551 local terms energy: -749.917618 where: bonds (distance) C4'-P energy: -143.532 bonds (distance) P-C4' energy: -146.727 flat angles C4'-P-C4' energy: -162.310 flat angles P-C4'-P energy: -95.178 tors. eta vs tors. theta energy: -202.171 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2279.235715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.235715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.150496 (E_RNA) where: Base-Base interactions energy: -1547.956 where: short stacking energy: -614.710 Base-Backbone interact. energy: 0.607 local terms energy: -737.800975 where: bonds (distance) C4'-P energy: -140.250 bonds (distance) P-C4' energy: -157.642 flat angles C4'-P-C4' energy: -146.471 flat angles P-C4'-P energy: -111.538 tors. eta vs tors. theta energy: -181.899 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2156.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.024983 (E_RNA) where: Base-Base interactions energy: -1488.946 where: short stacking energy: -619.583 Base-Backbone interact. energy: -1.878 local terms energy: -697.200800 where: bonds (distance) C4'-P energy: -146.095 bonds (distance) P-C4' energy: -151.361 flat angles C4'-P-C4' energy: -128.784 flat angles P-C4'-P energy: -103.020 tors. eta vs tors. theta energy: -167.940 Dist. restrs. and SS energy: 31.482 (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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1905.242349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.748597 (E_RNA) where: Base-Base interactions energy: -1293.390 where: short stacking energy: -488.963 Base-Backbone interact. energy: -0.930 local terms energy: -631.429068 where: bonds (distance) C4'-P energy: -97.280 bonds (distance) P-C4' energy: -137.080 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -111.730 tors. eta vs tors. theta energy: -132.081 Dist. restrs. and SS energy: 20.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -3288.740562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.105369 (E_RNA) where: Base-Base interactions energy: -2314.885 where: short stacking energy: -919.590 Base-Backbone interact. energy: -7.371 local terms energy: -970.849275 where: bonds (distance) C4'-P energy: -173.919 bonds (distance) P-C4' energy: -183.367 flat angles C4'-P-C4' energy: -199.532 flat angles P-C4'-P energy: -126.998 tors. eta vs tors. theta energy: -287.033 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -3191.718453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.718453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.850627 (E_RNA) where: Base-Base interactions energy: -2194.568 where: short stacking energy: -871.075 Base-Backbone interact. energy: 0.674 local terms energy: -1001.957104 where: bonds (distance) C4'-P energy: -188.349 bonds (distance) P-C4' energy: -175.976 flat angles C4'-P-C4' energy: -217.111 flat angles P-C4'-P energy: -144.254 tors. eta vs tors. theta energy: -276.266 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -3050.431230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.431230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.089670 (E_RNA) where: Base-Base interactions energy: -2105.176 where: short stacking energy: -865.293 Base-Backbone interact. energy: 0.016 local terms energy: -949.929940 where: bonds (distance) C4'-P energy: -169.747 bonds (distance) P-C4' energy: -169.750 flat angles C4'-P-C4' energy: -194.932 flat angles P-C4'-P energy: -134.511 tors. eta vs tors. theta energy: -280.990 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2944.017354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.017354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.482665 (E_RNA) where: Base-Base interactions energy: -2017.209 where: short stacking energy: -831.673 Base-Backbone interact. energy: -1.235 local terms energy: -929.038524 where: bonds (distance) C4'-P energy: -166.742 bonds (distance) P-C4' energy: -160.717 flat angles C4'-P-C4' energy: -211.204 flat angles P-C4'-P energy: -124.302 tors. eta vs tors. theta energy: -266.075 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2771.259506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.259506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.728162 (E_RNA) where: Base-Base interactions energy: -1921.761 where: short stacking energy: -784.657 Base-Backbone interact. energy: 3.808 local terms energy: -860.775017 where: bonds (distance) C4'-P energy: -163.797 bonds (distance) P-C4' energy: -164.227 flat angles C4'-P-C4' energy: -172.366 flat angles P-C4'-P energy: -107.223 tors. eta vs tors. theta energy: -253.162 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2579.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.128183 (E_RNA) where: Base-Base interactions energy: -1782.404 where: short stacking energy: -751.798 Base-Backbone interact. energy: -4.194 local terms energy: -800.530401 where: bonds (distance) C4'-P energy: -141.834 bonds (distance) P-C4' energy: -156.998 flat angles C4'-P-C4' energy: -168.771 flat angles P-C4'-P energy: -124.624 tors. eta vs tors. theta energy: -208.303 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2483.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.509738 (E_RNA) where: Base-Base interactions energy: -1673.614 where: short stacking energy: -677.158 Base-Backbone interact. energy: -2.136 local terms energy: -812.760235 where: bonds (distance) C4'-P energy: -149.599 bonds (distance) P-C4' energy: -173.363 flat angles C4'-P-C4' energy: -162.560 flat angles P-C4'-P energy: -117.860 tors. eta vs tors. theta energy: -209.379 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2310.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.204185 (E_RNA) where: Base-Base interactions energy: -1580.404 where: short stacking energy: -672.187 Base-Backbone interact. energy: 2.922 local terms energy: -745.722148 where: bonds (distance) C4'-P energy: -152.724 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -163.121 flat angles P-C4'-P energy: -95.257 tors. eta vs tors. theta energy: -198.250 Dist. restrs. and SS energy: 12.427 (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: 381 Temperature: 1.300000 Total energy: -2127.886401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.886401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.797566 (E_RNA) where: Base-Base interactions energy: -1452.256 where: short stacking energy: -589.026 Base-Backbone interact. energy: 1.940 local terms energy: -696.481614 where: bonds (distance) C4'-P energy: -114.446 bonds (distance) P-C4' energy: -137.139 flat angles C4'-P-C4' energy: -169.849 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -165.927 Dist. restrs. and SS energy: 18.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1820.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.216373 (E_RNA) where: Base-Base interactions energy: -1224.239 where: short stacking energy: -468.848 Base-Backbone interact. energy: 3.777 local terms energy: -634.753555 where: bonds (distance) C4'-P energy: -145.067 bonds (distance) P-C4' energy: -148.247 flat angles C4'-P-C4' energy: -137.739 flat angles P-C4'-P energy: -91.991 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 34.236 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -3294.253311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.253311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.810764 (E_RNA) where: Base-Base interactions energy: -2302.905 where: short stacking energy: -898.019 Base-Backbone interact. energy: -1.514 local terms energy: -992.391962 where: bonds (distance) C4'-P energy: -171.922 bonds (distance) P-C4' energy: -181.038 flat angles C4'-P-C4' energy: -208.023 flat angles P-C4'-P energy: -147.328 tors. eta vs tors. theta energy: -284.080 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -3182.290595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.290595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.900661 (E_RNA) where: Base-Base interactions energy: -2212.153 where: short stacking energy: -921.616 Base-Backbone interact. energy: -3.358 local terms energy: -969.389305 where: bonds (distance) C4'-P energy: -167.856 bonds (distance) P-C4' energy: -177.957 flat angles C4'-P-C4' energy: -202.568 flat angles P-C4'-P energy: -135.326 tors. eta vs tors. theta energy: -285.683 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -3036.507090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.507090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.609805 (E_RNA) where: Base-Base interactions energy: -2094.076 where: short stacking energy: -841.993 Base-Backbone interact. energy: -1.766 local terms energy: -943.767731 where: bonds (distance) C4'-P energy: -170.943 bonds (distance) P-C4' energy: -173.337 flat angles C4'-P-C4' energy: -195.731 flat angles P-C4'-P energy: -130.147 tors. eta vs tors. theta energy: -273.609 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2940.226240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.226240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.296840 (E_RNA) where: Base-Base interactions energy: -2037.473 where: short stacking energy: -816.156 Base-Backbone interact. energy: -5.043 local terms energy: -900.780518 where: bonds (distance) C4'-P energy: -161.844 bonds (distance) P-C4' energy: -165.867 flat angles C4'-P-C4' energy: -207.278 flat angles P-C4'-P energy: -117.398 tors. eta vs tors. theta energy: -248.394 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2734.795882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.795882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.909181 (E_RNA) where: Base-Base interactions energy: -1867.913 where: short stacking energy: -772.237 Base-Backbone interact. energy: -3.782 local terms energy: -870.214377 where: bonds (distance) C4'-P energy: -158.854 bonds (distance) P-C4' energy: -159.509 flat angles C4'-P-C4' energy: -208.047 flat angles P-C4'-P energy: -116.214 tors. eta vs tors. theta energy: -227.590 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2593.389431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.389431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.379017 (E_RNA) where: Base-Base interactions energy: -1755.142 where: short stacking energy: -711.993 Base-Backbone interact. energy: -3.502 local terms energy: -840.734586 where: bonds (distance) C4'-P energy: -169.180 bonds (distance) P-C4' energy: -157.392 flat angles C4'-P-C4' energy: -191.180 flat angles P-C4'-P energy: -123.487 tors. eta vs tors. theta energy: -199.496 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2554.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.924355 (E_RNA) where: Base-Base interactions energy: -1740.575 where: short stacking energy: -725.031 Base-Backbone interact. energy: 0.866 local terms energy: -825.215394 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -151.324 flat angles C4'-P-C4' energy: -184.097 flat angles P-C4'-P energy: -116.377 tors. eta vs tors. theta energy: -228.349 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2292.308087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.308087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.239056 (E_RNA) where: Base-Base interactions energy: -1572.640 where: short stacking energy: -634.751 Base-Backbone interact. energy: 1.454 local terms energy: -729.053166 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -149.779 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -96.650 tors. eta vs tors. theta energy: -187.393 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2248.553680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.553680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.332298 (E_RNA) where: Base-Base interactions energy: -1518.455 where: short stacking energy: -626.066 Base-Backbone interact. energy: -4.621 local terms energy: -736.255525 where: bonds (distance) C4'-P energy: -145.296 bonds (distance) P-C4' energy: -141.436 flat angles C4'-P-C4' energy: -175.908 flat angles P-C4'-P energy: -102.177 tors. eta vs tors. theta energy: -171.438 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1953.170392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.170392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.116043 (E_RNA) where: Base-Base interactions energy: -1319.356 where: short stacking energy: -505.960 Base-Backbone interact. energy: -1.970 local terms energy: -659.790158 where: bonds (distance) C4'-P energy: -142.356 bonds (distance) P-C4' energy: -138.653 flat angles C4'-P-C4' energy: -143.785 flat angles P-C4'-P energy: -98.299 tors. eta vs tors. theta energy: -136.696 Dist. restrs. and SS energy: 27.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3326.408187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.408187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3328.688058 (E_RNA) where: Base-Base interactions energy: -2333.036 where: short stacking energy: -952.130 Base-Backbone interact. energy: 0.079 local terms energy: -995.730890 where: bonds (distance) C4'-P energy: -184.120 bonds (distance) P-C4' energy: -174.049 flat angles C4'-P-C4' energy: -199.214 flat angles P-C4'-P energy: -140.933 tors. eta vs tors. theta energy: -297.415 Dist. restrs. and SS energy: 2.280 (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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -3163.691278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.691278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.664005 (E_RNA) where: Base-Base interactions energy: -2182.036 where: short stacking energy: -905.042 Base-Backbone interact. energy: -0.611 local terms energy: -984.016842 where: bonds (distance) C4'-P energy: -168.483 bonds (distance) P-C4' energy: -185.314 flat angles C4'-P-C4' energy: -205.152 flat angles P-C4'-P energy: -130.090 tors. eta vs tors. theta energy: -294.977 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -3044.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.120653 (E_RNA) where: Base-Base interactions energy: -2111.518 where: short stacking energy: -846.886 Base-Backbone interact. energy: -1.939 local terms energy: -932.663763 where: bonds (distance) C4'-P energy: -173.267 bonds (distance) P-C4' energy: -168.074 flat angles C4'-P-C4' energy: -200.740 flat angles P-C4'-P energy: -113.718 tors. eta vs tors. theta energy: -276.866 Dist. restrs. and SS energy: 1.982 (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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2907.297834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.297834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.682761 (E_RNA) where: Base-Base interactions energy: -2010.757 where: short stacking energy: -807.919 Base-Backbone interact. energy: -5.851 local terms energy: -895.075267 where: bonds (distance) C4'-P energy: -142.502 bonds (distance) P-C4' energy: -173.739 flat angles C4'-P-C4' energy: -194.184 flat angles P-C4'-P energy: -129.640 tors. eta vs tors. theta energy: -255.011 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2782.876680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.876680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.297333 (E_RNA) where: Base-Base interactions energy: -1879.173 where: short stacking energy: -798.199 Base-Backbone interact. energy: 1.617 local terms energy: -911.741852 where: bonds (distance) C4'-P energy: -155.001 bonds (distance) P-C4' energy: -186.913 flat angles C4'-P-C4' energy: -199.716 flat angles P-C4'-P energy: -111.482 tors. eta vs tors. theta energy: -258.629 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2641.360662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.360662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.897420 (E_RNA) where: Base-Base interactions energy: -1811.813 where: short stacking energy: -727.349 Base-Backbone interact. energy: -2.924 local terms energy: -831.160552 where: bonds (distance) C4'-P energy: -160.247 bonds (distance) P-C4' energy: -141.337 flat angles C4'-P-C4' energy: -175.371 flat angles P-C4'-P energy: -123.846 tors. eta vs tors. theta energy: -230.359 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2490.841433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.841433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.169055 (E_RNA) where: Base-Base interactions energy: -1726.625 where: short stacking energy: -714.036 Base-Backbone interact. energy: -1.892 local terms energy: -765.652009 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -163.862 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -105.614 tors. eta vs tors. theta energy: -225.055 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2274.824424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.824424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.864441 (E_RNA) where: Base-Base interactions energy: -1531.486 where: short stacking energy: -646.731 Base-Backbone interact. energy: -3.088 local terms energy: -750.290230 where: bonds (distance) C4'-P energy: -131.200 bonds (distance) P-C4' energy: -165.090 flat angles C4'-P-C4' energy: -162.413 flat angles P-C4'-P energy: -99.777 tors. eta vs tors. theta energy: -191.810 Dist. restrs. and SS energy: 10.040 (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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2165.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.530221 (E_RNA) where: Base-Base interactions energy: -1472.715 where: short stacking energy: -584.478 Base-Backbone interact. energy: 2.625 local terms energy: -711.440027 where: bonds (distance) C4'-P energy: -140.332 bonds (distance) P-C4' energy: -143.668 flat angles C4'-P-C4' energy: -158.430 flat angles P-C4'-P energy: -104.806 tors. eta vs tors. theta energy: -164.204 Dist. restrs. and SS energy: 15.690 (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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1986.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.026132 (E_RNA) where: Base-Base interactions energy: -1318.394 where: short stacking energy: -535.999 Base-Backbone interact. energy: -0.649 local terms energy: -711.982472 where: bonds (distance) C4'-P energy: -135.807 bonds (distance) P-C4' energy: -153.537 flat angles C4'-P-C4' energy: -168.376 flat angles P-C4'-P energy: -93.450 tors. eta vs tors. theta energy: -160.813 Dist. restrs. and SS energy: 44.129 (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: 384 Temperature: 0.900000 Total energy: -3310.834687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.834687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3313.429258 (E_RNA) where: Base-Base interactions energy: -2301.910 where: short stacking energy: -952.108 Base-Backbone interact. energy: -3.209 local terms energy: -1008.309973 where: bonds (distance) C4'-P energy: -174.816 bonds (distance) P-C4' energy: -177.156 flat angles C4'-P-C4' energy: -215.639 flat angles P-C4'-P energy: -150.654 tors. eta vs tors. theta energy: -290.045 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -3162.487345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.487345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.491890 (E_RNA) where: Base-Base interactions energy: -2179.331 where: short stacking energy: -911.897 Base-Backbone interact. energy: -2.244 local terms energy: -986.916790 where: bonds (distance) C4'-P energy: -166.595 bonds (distance) P-C4' energy: -174.753 flat angles C4'-P-C4' energy: -216.757 flat angles P-C4'-P energy: -148.339 tors. eta vs tors. theta energy: -280.473 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -3021.206972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.206972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.079606 (E_RNA) where: Base-Base interactions energy: -2070.232 where: short stacking energy: -830.863 Base-Backbone interact. energy: -2.696 local terms energy: -951.151367 where: bonds (distance) C4'-P energy: -177.007 bonds (distance) P-C4' energy: -184.634 flat angles C4'-P-C4' energy: -197.388 flat angles P-C4'-P energy: -129.834 tors. eta vs tors. theta energy: -262.288 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2944.514539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.514539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.612808 (E_RNA) where: Base-Base interactions energy: -2017.348 where: short stacking energy: -826.453 Base-Backbone interact. energy: -2.876 local terms energy: -927.388766 where: bonds (distance) C4'-P energy: -159.459 bonds (distance) P-C4' energy: -174.818 flat angles C4'-P-C4' energy: -194.436 flat angles P-C4'-P energy: -128.597 tors. eta vs tors. theta energy: -270.079 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2774.157840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.157840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.558231 (E_RNA) where: Base-Base interactions energy: -1897.647 where: short stacking energy: -794.776 Base-Backbone interact. energy: -1.280 local terms energy: -881.631310 where: bonds (distance) C4'-P energy: -180.677 bonds (distance) P-C4' energy: -155.711 flat angles C4'-P-C4' energy: -182.224 flat angles P-C4'-P energy: -116.264 tors. eta vs tors. theta energy: -246.755 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2639.230109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.230109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.244736 (E_RNA) where: Base-Base interactions energy: -1811.320 where: short stacking energy: -751.757 Base-Backbone interact. energy: -2.410 local terms energy: -829.514640 where: bonds (distance) C4'-P energy: -140.426 bonds (distance) P-C4' energy: -154.930 flat angles C4'-P-C4' energy: -183.467 flat angles P-C4'-P energy: -121.239 tors. eta vs tors. theta energy: -229.452 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2505.965520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.965520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.949497 (E_RNA) where: Base-Base interactions energy: -1725.350 where: short stacking energy: -693.744 Base-Backbone interact. energy: 3.937 local terms energy: -790.535859 where: bonds (distance) C4'-P energy: -145.758 bonds (distance) P-C4' energy: -130.326 flat angles C4'-P-C4' energy: -186.354 flat angles P-C4'-P energy: -105.514 tors. eta vs tors. theta energy: -222.583 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2393.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.596246 (E_RNA) where: Base-Base interactions energy: -1654.668 where: short stacking energy: -670.654 Base-Backbone interact. energy: 0.353 local terms energy: -742.281878 where: bonds (distance) C4'-P energy: -157.500 bonds (distance) P-C4' energy: -150.600 flat angles C4'-P-C4' energy: -163.502 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -196.065 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2213.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.083385 (E_RNA) where: Base-Base interactions energy: -1479.285 where: short stacking energy: -590.517 Base-Backbone interact. energy: -2.301 local terms energy: -756.497419 where: bonds (distance) C4'-P energy: -132.469 bonds (distance) P-C4' energy: -169.345 flat angles C4'-P-C4' energy: -161.623 flat angles P-C4'-P energy: -104.046 tors. eta vs tors. theta energy: -189.015 Dist. restrs. and SS energy: 24.607 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1895.095957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.095957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.502359 (E_RNA) where: Base-Base interactions energy: -1302.371 where: short stacking energy: -552.222 Base-Backbone interact. energy: 8.946 local terms energy: -640.077054 where: bonds (distance) C4'-P energy: -137.327 bonds (distance) P-C4' energy: -128.540 flat angles C4'-P-C4' energy: -144.715 flat angles P-C4'-P energy: -96.443 tors. eta vs tors. theta energy: -133.052 Dist. restrs. and SS energy: 38.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3293.411001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.411001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.579699 (E_RNA) where: Base-Base interactions energy: -2285.976 where: short stacking energy: -927.704 Base-Backbone interact. energy: -0.075 local terms energy: -1011.528160 where: bonds (distance) C4'-P energy: -182.924 bonds (distance) P-C4' energy: -169.373 flat angles C4'-P-C4' energy: -204.413 flat angles P-C4'-P energy: -147.604 tors. eta vs tors. theta energy: -307.215 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -3159.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.006024 (E_RNA) where: Base-Base interactions energy: -2181.549 where: short stacking energy: -869.761 Base-Backbone interact. energy: 0.111 local terms energy: -982.567512 where: bonds (distance) C4'-P energy: -184.196 bonds (distance) P-C4' energy: -172.946 flat angles C4'-P-C4' energy: -201.565 flat angles P-C4'-P energy: -137.482 tors. eta vs tors. theta energy: -286.378 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -3056.088767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.839612 (E_RNA) where: Base-Base interactions energy: -2133.581 where: short stacking energy: -876.488 Base-Backbone interact. energy: 2.252 local terms energy: -928.510599 where: bonds (distance) C4'-P energy: -164.976 bonds (distance) P-C4' energy: -167.899 flat angles C4'-P-C4' energy: -193.061 flat angles P-C4'-P energy: -142.129 tors. eta vs tors. theta energy: -260.446 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2920.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.746285 (E_RNA) where: Base-Base interactions energy: -1995.415 where: short stacking energy: -825.191 Base-Backbone interact. energy: -5.599 local terms energy: -923.732869 where: bonds (distance) C4'-P energy: -170.103 bonds (distance) P-C4' energy: -163.543 flat angles C4'-P-C4' energy: -201.265 flat angles P-C4'-P energy: -133.821 tors. eta vs tors. theta energy: -255.000 Dist. restrs. and SS energy: 4.025 (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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2799.325293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.325293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.091127 (E_RNA) where: Base-Base interactions energy: -1913.571 where: short stacking energy: -816.102 Base-Backbone interact. energy: -2.643 local terms energy: -892.877695 where: bonds (distance) C4'-P energy: -154.182 bonds (distance) P-C4' energy: -151.879 flat angles C4'-P-C4' energy: -197.395 flat angles P-C4'-P energy: -138.734 tors. eta vs tors. theta energy: -250.688 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2586.873279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.873279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.681910 (E_RNA) where: Base-Base interactions energy: -1773.801 where: short stacking energy: -717.255 Base-Backbone interact. energy: -3.595 local terms energy: -814.285445 where: bonds (distance) C4'-P energy: -146.486 bonds (distance) P-C4' energy: -168.838 flat angles C4'-P-C4' energy: -175.015 flat angles P-C4'-P energy: -101.500 tors. eta vs tors. theta energy: -222.447 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2540.347987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.347987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.093655 (E_RNA) where: Base-Base interactions energy: -1740.193 where: short stacking energy: -715.699 Base-Backbone interact. energy: -0.695 local terms energy: -810.205679 where: bonds (distance) C4'-P energy: -132.463 bonds (distance) P-C4' energy: -163.027 flat angles C4'-P-C4' energy: -181.789 flat angles P-C4'-P energy: -110.190 tors. eta vs tors. theta energy: -222.736 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2308.679949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.679949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.260782 (E_RNA) where: Base-Base interactions energy: -1542.208 where: short stacking energy: -618.599 Base-Backbone interact. energy: 6.075 local terms energy: -777.127647 where: bonds (distance) C4'-P energy: -145.750 bonds (distance) P-C4' energy: -161.008 flat angles C4'-P-C4' energy: -178.259 flat angles P-C4'-P energy: -119.764 tors. eta vs tors. theta energy: -172.347 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2209.166525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.166525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.047407 (E_RNA) where: Base-Base interactions energy: -1565.372 where: short stacking energy: -628.674 Base-Backbone interact. energy: -0.912 local terms energy: -658.763512 where: bonds (distance) C4'-P energy: -125.125 bonds (distance) P-C4' energy: -109.042 flat angles C4'-P-C4' energy: -153.935 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -174.065 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1965.143826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.143826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.118417 (E_RNA) where: Base-Base interactions energy: -1366.539 where: short stacking energy: -543.275 Base-Backbone interact. energy: -4.167 local terms energy: -619.412227 where: bonds (distance) C4'-P energy: -113.588 bonds (distance) P-C4' energy: -127.940 flat angles C4'-P-C4' energy: -153.188 flat angles P-C4'-P energy: -86.854 tors. eta vs tors. theta energy: -137.843 Dist. restrs. and SS energy: 24.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3300.635456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.635456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.116330 (E_RNA) where: Base-Base interactions energy: -2310.626 where: short stacking energy: -921.341 Base-Backbone interact. energy: -4.302 local terms energy: -990.188275 where: bonds (distance) C4'-P energy: -197.398 bonds (distance) P-C4' energy: -161.867 flat angles C4'-P-C4' energy: -203.771 flat angles P-C4'-P energy: -142.152 tors. eta vs tors. theta energy: -284.999 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -3157.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.368289 (E_RNA) where: Base-Base interactions energy: -2147.737 where: short stacking energy: -902.156 Base-Backbone interact. energy: -6.360 local terms energy: -1006.271645 where: bonds (distance) C4'-P energy: -170.689 bonds (distance) P-C4' energy: -193.224 flat angles C4'-P-C4' energy: -222.772 flat angles P-C4'-P energy: -141.370 tors. eta vs tors. theta energy: -278.217 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -3055.011342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.011342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.043877 (E_RNA) where: Base-Base interactions energy: -2113.396 where: short stacking energy: -854.787 Base-Backbone interact. energy: 1.806 local terms energy: -947.454189 where: bonds (distance) C4'-P energy: -168.677 bonds (distance) P-C4' energy: -163.798 flat angles C4'-P-C4' energy: -213.205 flat angles P-C4'-P energy: -119.192 tors. eta vs tors. theta energy: -282.583 Dist. restrs. and SS energy: 4.033 (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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2974.571416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.571416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.616944 (E_RNA) where: Base-Base interactions energy: -2042.388 where: short stacking energy: -829.611 Base-Backbone interact. energy: -4.433 local terms energy: -934.795818 where: bonds (distance) C4'-P energy: -168.405 bonds (distance) P-C4' energy: -178.521 flat angles C4'-P-C4' energy: -203.107 flat angles P-C4'-P energy: -117.022 tors. eta vs tors. theta energy: -267.741 Dist. restrs. and SS energy: 7.046 (S_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: 386 Temperature: 1.100000 Total energy: -2759.484469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.162000 (E_RNA) where: Base-Base interactions energy: -1880.046 where: short stacking energy: -775.630 Base-Backbone interact. energy: 2.067 local terms energy: -887.182745 where: bonds (distance) C4'-P energy: -154.605 bonds (distance) P-C4' energy: -170.698 flat angles C4'-P-C4' energy: -185.214 flat angles P-C4'-P energy: -118.850 tors. eta vs tors. theta energy: -257.817 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2605.577762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.577762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.153752 (E_RNA) where: Base-Base interactions energy: -1764.168 where: short stacking energy: -718.484 Base-Backbone interact. energy: -5.705 local terms energy: -842.280501 where: bonds (distance) C4'-P energy: -160.702 bonds (distance) P-C4' energy: -154.942 flat angles C4'-P-C4' energy: -177.207 flat angles P-C4'-P energy: -119.751 tors. eta vs tors. theta energy: -229.678 Dist. restrs. and SS energy: 6.576 (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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2500.333931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.333931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.442637 (E_RNA) where: Base-Base interactions energy: -1704.137 where: short stacking energy: -733.573 Base-Backbone interact. energy: -1.838 local terms energy: -805.467646 where: bonds (distance) C4'-P energy: -146.776 bonds (distance) P-C4' energy: -158.613 flat angles C4'-P-C4' energy: -180.745 flat angles P-C4'-P energy: -95.100 tors. eta vs tors. theta energy: -224.233 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2320.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.948255 (E_RNA) where: Base-Base interactions energy: -1555.163 where: short stacking energy: -605.413 Base-Backbone interact. energy: 0.561 local terms energy: -775.346477 where: bonds (distance) C4'-P energy: -178.910 bonds (distance) P-C4' energy: -155.449 flat angles C4'-P-C4' energy: -177.877 flat angles P-C4'-P energy: -73.901 tors. eta vs tors. theta energy: -189.209 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2157.214436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.214436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.441051 (E_RNA) where: Base-Base interactions energy: -1470.456 where: short stacking energy: -577.405 Base-Backbone interact. energy: -3.244 local terms energy: -702.741863 where: bonds (distance) C4'-P energy: -131.504 bonds (distance) P-C4' energy: -152.080 flat angles C4'-P-C4' energy: -149.430 flat angles P-C4'-P energy: -91.968 tors. eta vs tors. theta energy: -177.760 Dist. restrs. and SS energy: 19.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1941.454801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.454801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.851321 (E_RNA) where: Base-Base interactions energy: -1328.032 where: short stacking energy: -512.796 Base-Backbone interact. energy: -3.862 local terms energy: -644.957202 where: bonds (distance) C4'-P energy: -152.938 bonds (distance) P-C4' energy: -142.613 flat angles C4'-P-C4' energy: -136.716 flat angles P-C4'-P energy: -92.545 tors. eta vs tors. theta energy: -120.145 Dist. restrs. and SS energy: 35.397 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3296.916218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.916218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.375756 (E_RNA) where: Base-Base interactions energy: -2276.674 where: short stacking energy: -938.455 Base-Backbone interact. energy: 3.409 local terms energy: -1027.110567 where: bonds (distance) C4'-P energy: -176.122 bonds (distance) P-C4' energy: -177.008 flat angles C4'-P-C4' energy: -220.626 flat angles P-C4'-P energy: -157.203 tors. eta vs tors. theta energy: -296.152 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -3166.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.946249 (E_RNA) where: Base-Base interactions energy: -2184.624 where: short stacking energy: -907.001 Base-Backbone interact. energy: -4.683 local terms energy: -980.640035 where: bonds (distance) C4'-P energy: -171.981 bonds (distance) P-C4' energy: -187.752 flat angles C4'-P-C4' energy: -204.322 flat angles P-C4'-P energy: -126.599 tors. eta vs tors. theta energy: -289.986 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -3074.588390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.588390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.303466 (E_RNA) where: Base-Base interactions energy: -2155.140 where: short stacking energy: -866.345 Base-Backbone interact. energy: -1.497 local terms energy: -922.665675 where: bonds (distance) C4'-P energy: -169.743 bonds (distance) P-C4' energy: -165.104 flat angles C4'-P-C4' energy: -188.046 flat angles P-C4'-P energy: -120.331 tors. eta vs tors. theta energy: -279.442 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2948.212647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.212647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.250238 (E_RNA) where: Base-Base interactions energy: -2047.633 where: short stacking energy: -815.661 Base-Backbone interact. energy: -5.278 local terms energy: -898.339093 where: bonds (distance) C4'-P energy: -154.651 bonds (distance) P-C4' energy: -160.520 flat angles C4'-P-C4' energy: -181.443 flat angles P-C4'-P energy: -132.131 tors. eta vs tors. theta energy: -269.593 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2692.903441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.532787 (E_RNA) where: Base-Base interactions energy: -1814.181 where: short stacking energy: -742.365 Base-Backbone interact. energy: -2.176 local terms energy: -884.175690 where: bonds (distance) C4'-P energy: -173.888 bonds (distance) P-C4' energy: -158.208 flat angles C4'-P-C4' energy: -187.012 flat angles P-C4'-P energy: -129.534 tors. eta vs tors. theta energy: -235.533 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2610.540010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.540010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.639786 (E_RNA) where: Base-Base interactions energy: -1776.940 where: short stacking energy: -706.991 Base-Backbone interact. energy: 0.095 local terms energy: -838.795201 where: bonds (distance) C4'-P energy: -161.390 bonds (distance) P-C4' energy: -165.351 flat angles C4'-P-C4' energy: -184.319 flat angles P-C4'-P energy: -104.733 tors. eta vs tors. theta energy: -223.002 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2528.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.348647 (E_RNA) where: Base-Base interactions energy: -1699.544 where: short stacking energy: -725.478 Base-Backbone interact. energy: -4.085 local terms energy: -832.719984 where: bonds (distance) C4'-P energy: -147.223 bonds (distance) P-C4' energy: -157.303 flat angles C4'-P-C4' energy: -180.699 flat angles P-C4'-P energy: -117.959 tors. eta vs tors. theta energy: -229.537 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2331.455127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.455127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.405623 (E_RNA) where: Base-Base interactions energy: -1584.961 where: short stacking energy: -664.637 Base-Backbone interact. energy: 3.952 local terms energy: -755.396901 where: bonds (distance) C4'-P energy: -139.688 bonds (distance) P-C4' energy: -150.275 flat angles C4'-P-C4' energy: -159.807 flat angles P-C4'-P energy: -112.132 tors. eta vs tors. theta energy: -193.495 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2194.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.455243 (E_RNA) where: Base-Base interactions energy: -1528.974 where: short stacking energy: -605.758 Base-Backbone interact. energy: -3.964 local terms energy: -679.517681 where: bonds (distance) C4'-P energy: -128.931 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -143.537 flat angles P-C4'-P energy: -89.757 tors. eta vs tors. theta energy: -178.147 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1911.195439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.195439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.757244 (E_RNA) where: Base-Base interactions energy: -1291.225 where: short stacking energy: -521.109 Base-Backbone interact. energy: 9.778 local terms energy: -657.310153 where: bonds (distance) C4'-P energy: -135.288 bonds (distance) P-C4' energy: -158.136 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -128.060 Dist. restrs. and SS energy: 27.562 (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: 388 Temperature: 0.900000 Total energy: -3334.389225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3334.389225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3338.717745 (E_RNA) where: Base-Base interactions energy: -2305.764 where: short stacking energy: -966.278 Base-Backbone interact. energy: -3.864 local terms energy: -1029.089362 where: bonds (distance) C4'-P energy: -198.900 bonds (distance) P-C4' energy: -165.076 flat angles C4'-P-C4' energy: -213.758 flat angles P-C4'-P energy: -155.846 tors. eta vs tors. theta energy: -295.509 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -3176.155636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3180.058708 (E_RNA) where: Base-Base interactions energy: -2182.832 where: short stacking energy: -913.308 Base-Backbone interact. energy: -3.789 local terms energy: -993.437714 where: bonds (distance) C4'-P energy: -182.215 bonds (distance) P-C4' energy: -181.395 flat angles C4'-P-C4' energy: -199.839 flat angles P-C4'-P energy: -146.526 tors. eta vs tors. theta energy: -283.463 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -3071.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.953494 (E_RNA) where: Base-Base interactions energy: -2132.297 where: short stacking energy: -860.384 Base-Backbone interact. energy: -4.288 local terms energy: -937.368695 where: bonds (distance) C4'-P energy: -160.153 bonds (distance) P-C4' energy: -172.444 flat angles C4'-P-C4' energy: -191.289 flat angles P-C4'-P energy: -138.983 tors. eta vs tors. theta energy: -274.499 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2931.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.964522 (E_RNA) where: Base-Base interactions energy: -2065.523 where: short stacking energy: -821.489 Base-Backbone interact. energy: -5.073 local terms energy: -864.369104 where: bonds (distance) C4'-P energy: -148.814 bonds (distance) P-C4' energy: -148.438 flat angles C4'-P-C4' energy: -186.737 flat angles P-C4'-P energy: -117.502 tors. eta vs tors. theta energy: -262.878 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2632.020181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.020181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.321524 (E_RNA) where: Base-Base interactions energy: -1814.171 where: short stacking energy: -731.301 Base-Backbone interact. energy: -2.928 local terms energy: -820.222402 where: bonds (distance) C4'-P energy: -145.239 bonds (distance) P-C4' energy: -167.781 flat angles C4'-P-C4' energy: -178.671 flat angles P-C4'-P energy: -96.224 tors. eta vs tors. theta energy: -232.307 Dist. restrs. and SS energy: 5.301 (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: 388 Temperature: 1.150000 Total energy: -2640.785963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.785963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.993177 (E_RNA) where: Base-Base interactions energy: -1804.367 where: short stacking energy: -747.138 Base-Backbone interact. energy: -1.249 local terms energy: -840.377357 where: bonds (distance) C4'-P energy: -145.056 bonds (distance) P-C4' energy: -152.232 flat angles C4'-P-C4' energy: -186.119 flat angles P-C4'-P energy: -124.869 tors. eta vs tors. theta energy: -232.102 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2532.241157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.241157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.311153 (E_RNA) where: Base-Base interactions energy: -1713.603 where: short stacking energy: -730.846 Base-Backbone interact. energy: 9.900 local terms energy: -836.608380 where: bonds (distance) C4'-P energy: -144.238 bonds (distance) P-C4' energy: -156.676 flat angles C4'-P-C4' energy: -182.046 flat angles P-C4'-P energy: -115.723 tors. eta vs tors. theta energy: -237.926 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2313.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.414002 (E_RNA) where: Base-Base interactions energy: -1582.647 where: short stacking energy: -624.730 Base-Backbone interact. energy: 1.412 local terms energy: -738.179127 where: bonds (distance) C4'-P energy: -129.423 bonds (distance) P-C4' energy: -147.325 flat angles C4'-P-C4' energy: -179.252 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -195.895 Dist. restrs. and SS energy: 6.373 (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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2188.821748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.821748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.780746 (E_RNA) where: Base-Base interactions energy: -1471.675 where: short stacking energy: -614.487 Base-Backbone interact. energy: -2.920 local terms energy: -729.185803 where: bonds (distance) C4'-P energy: -142.493 bonds (distance) P-C4' energy: -135.328 flat angles C4'-P-C4' energy: -175.333 flat angles P-C4'-P energy: -98.614 tors. eta vs tors. theta energy: -177.417 Dist. restrs. and SS energy: 14.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2017.505583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.505583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.266228 (E_RNA) where: Base-Base interactions energy: -1348.412 where: short stacking energy: -542.351 Base-Backbone interact. energy: -0.134 local terms energy: -693.720378 where: bonds (distance) C4'-P energy: -136.378 bonds (distance) P-C4' energy: -152.465 flat angles C4'-P-C4' energy: -158.286 flat angles P-C4'-P energy: -93.733 tors. eta vs tors. theta energy: -152.859 Dist. restrs. and SS energy: 24.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3315.631497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.357281 (E_RNA) where: Base-Base interactions energy: -2316.240 where: short stacking energy: -951.718 Base-Backbone interact. energy: -3.449 local terms energy: -999.668164 where: bonds (distance) C4'-P energy: -175.666 bonds (distance) P-C4' energy: -178.017 flat angles C4'-P-C4' energy: -202.606 flat angles P-C4'-P energy: -146.624 tors. eta vs tors. theta energy: -296.756 Dist. restrs. and SS energy: 3.726 (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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -3169.385155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.945364 (E_RNA) where: Base-Base interactions energy: -2181.843 where: short stacking energy: -885.094 Base-Backbone interact. energy: 5.206 local terms energy: -996.307952 where: bonds (distance) C4'-P energy: -181.347 bonds (distance) P-C4' energy: -175.142 flat angles C4'-P-C4' energy: -206.824 flat angles P-C4'-P energy: -143.676 tors. eta vs tors. theta energy: -289.319 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -3080.108524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.108524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.550062 (E_RNA) where: Base-Base interactions energy: -2137.774 where: short stacking energy: -839.283 Base-Backbone interact. energy: -0.850 local terms energy: -943.925744 where: bonds (distance) C4'-P energy: -154.456 bonds (distance) P-C4' energy: -180.379 flat angles C4'-P-C4' energy: -207.262 flat angles P-C4'-P energy: -119.071 tors. eta vs tors. theta energy: -282.756 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2924.419840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.419840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.887184 (E_RNA) where: Base-Base interactions energy: -2036.093 where: short stacking energy: -821.256 Base-Backbone interact. energy: -3.565 local terms energy: -887.229327 where: bonds (distance) C4'-P energy: -167.507 bonds (distance) P-C4' energy: -139.355 flat angles C4'-P-C4' energy: -186.188 flat angles P-C4'-P energy: -129.848 tors. eta vs tors. theta energy: -264.332 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2700.521076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.521076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.004030 (E_RNA) where: Base-Base interactions energy: -1848.854 where: short stacking energy: -754.479 Base-Backbone interact. energy: -0.955 local terms energy: -858.194953 where: bonds (distance) C4'-P energy: -139.728 bonds (distance) P-C4' energy: -182.889 flat angles C4'-P-C4' energy: -188.204 flat angles P-C4'-P energy: -124.476 tors. eta vs tors. theta energy: -222.898 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2551.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.475161 (E_RNA) where: Base-Base interactions energy: -1710.623 where: short stacking energy: -730.577 Base-Backbone interact. energy: -3.427 local terms energy: -846.425653 where: bonds (distance) C4'-P energy: -174.356 bonds (distance) P-C4' energy: -152.896 flat angles C4'-P-C4' energy: -177.223 flat angles P-C4'-P energy: -113.348 tors. eta vs tors. theta energy: -228.603 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2512.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.841480 (E_RNA) where: Base-Base interactions energy: -1734.706 where: short stacking energy: -726.055 Base-Backbone interact. energy: -0.938 local terms energy: -783.197467 where: bonds (distance) C4'-P energy: -135.095 bonds (distance) P-C4' energy: -146.400 flat angles C4'-P-C4' energy: -156.654 flat angles P-C4'-P energy: -115.104 tors. eta vs tors. theta energy: -229.945 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2354.586588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.586588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.848571 (E_RNA) where: Base-Base interactions energy: -1574.998 where: short stacking energy: -637.120 Base-Backbone interact. energy: -2.187 local terms energy: -784.663827 where: bonds (distance) C4'-P energy: -156.178 bonds (distance) P-C4' energy: -160.941 flat angles C4'-P-C4' energy: -166.797 flat angles P-C4'-P energy: -107.728 tors. eta vs tors. theta energy: -193.019 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2180.220858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.220858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.355242 (E_RNA) where: Base-Base interactions energy: -1491.019 where: short stacking energy: -602.045 Base-Backbone interact. energy: 0.575 local terms energy: -712.911929 where: bonds (distance) C4'-P energy: -159.910 bonds (distance) P-C4' energy: -142.590 flat angles C4'-P-C4' energy: -145.625 flat angles P-C4'-P energy: -91.128 tors. eta vs tors. theta energy: -173.659 Dist. restrs. and SS energy: 23.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1922.445588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.445588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.761396 (E_RNA) where: Base-Base interactions energy: -1319.456 where: short stacking energy: -528.126 Base-Backbone interact. energy: 3.118 local terms energy: -643.423428 where: bonds (distance) C4'-P energy: -114.631 bonds (distance) P-C4' energy: -137.850 flat angles C4'-P-C4' energy: -160.761 flat angles P-C4'-P energy: -75.439 tors. eta vs tors. theta energy: -154.743 Dist. restrs. and SS energy: 37.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -3283.106715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.106715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.303723 (E_RNA) where: Base-Base interactions energy: -2290.146 where: short stacking energy: -939.546 Base-Backbone interact. energy: 2.259 local terms energy: -998.416829 where: bonds (distance) C4'-P energy: -175.430 bonds (distance) P-C4' energy: -182.922 flat angles C4'-P-C4' energy: -213.240 flat angles P-C4'-P energy: -131.379 tors. eta vs tors. theta energy: -295.446 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -3185.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.934074 (E_RNA) where: Base-Base interactions energy: -2234.263 where: short stacking energy: -903.887 Base-Backbone interact. energy: -0.329 local terms energy: -954.341517 where: bonds (distance) C4'-P energy: -162.211 bonds (distance) P-C4' energy: -173.580 flat angles C4'-P-C4' energy: -198.336 flat angles P-C4'-P energy: -135.234 tors. eta vs tors. theta energy: -284.981 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -3122.285595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.285595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.239391 (E_RNA) where: Base-Base interactions energy: -2127.495 where: short stacking energy: -875.798 Base-Backbone interact. energy: -0.237 local terms energy: -999.507603 where: bonds (distance) C4'-P energy: -187.614 bonds (distance) P-C4' energy: -203.139 flat angles C4'-P-C4' energy: -202.795 flat angles P-C4'-P energy: -132.602 tors. eta vs tors. theta energy: -273.358 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2913.012295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.012295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.216876 (E_RNA) where: Base-Base interactions energy: -2005.271 where: short stacking energy: -822.365 Base-Backbone interact. energy: -2.807 local terms energy: -908.138880 where: bonds (distance) C4'-P energy: -165.351 bonds (distance) P-C4' energy: -154.653 flat angles C4'-P-C4' energy: -199.795 flat angles P-C4'-P energy: -118.479 tors. eta vs tors. theta energy: -269.861 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2728.141329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.141329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.907500 (E_RNA) where: Base-Base interactions energy: -1891.779 where: short stacking energy: -747.382 Base-Backbone interact. energy: -1.719 local terms energy: -842.409397 where: bonds (distance) C4'-P energy: -155.631 bonds (distance) P-C4' energy: -159.330 flat angles C4'-P-C4' energy: -172.959 flat angles P-C4'-P energy: -124.533 tors. eta vs tors. theta energy: -229.956 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2612.269541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.269541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.193290 (E_RNA) where: Base-Base interactions energy: -1755.600 where: short stacking energy: -737.441 Base-Backbone interact. energy: 0.907 local terms energy: -861.500175 where: bonds (distance) C4'-P energy: -175.057 bonds (distance) P-C4' energy: -168.113 flat angles C4'-P-C4' energy: -178.968 flat angles P-C4'-P energy: -107.406 tors. eta vs tors. theta energy: -231.956 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2540.097568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.097568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.152826 (E_RNA) where: Base-Base interactions energy: -1771.725 where: short stacking energy: -728.752 Base-Backbone interact. energy: 5.069 local terms energy: -777.496003 where: bonds (distance) C4'-P energy: -132.507 bonds (distance) P-C4' energy: -162.055 flat angles C4'-P-C4' energy: -156.254 flat angles P-C4'-P energy: -106.901 tors. eta vs tors. theta energy: -219.779 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2345.907989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.907989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.000295 (E_RNA) where: Base-Base interactions energy: -1614.746 where: short stacking energy: -662.806 Base-Backbone interact. energy: 5.365 local terms energy: -743.619796 where: bonds (distance) C4'-P energy: -141.471 bonds (distance) P-C4' energy: -124.885 flat angles C4'-P-C4' energy: -171.043 flat angles P-C4'-P energy: -98.981 tors. eta vs tors. theta energy: -207.240 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2140.789749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.789749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.290296 (E_RNA) where: Base-Base interactions energy: -1447.864 where: short stacking energy: -579.075 Base-Backbone interact. energy: -0.259 local terms energy: -708.167404 where: bonds (distance) C4'-P energy: -135.396 bonds (distance) P-C4' energy: -138.989 flat angles C4'-P-C4' energy: -160.039 flat angles P-C4'-P energy: -105.570 tors. eta vs tors. theta energy: -168.174 Dist. restrs. and SS energy: 15.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1944.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.667824 (E_RNA) where: Base-Base interactions energy: -1351.290 where: short stacking energy: -533.226 Base-Backbone interact. energy: 2.646 local terms energy: -637.023710 where: bonds (distance) C4'-P energy: -146.853 bonds (distance) P-C4' energy: -122.959 flat angles C4'-P-C4' energy: -139.877 flat angles P-C4'-P energy: -77.893 tors. eta vs tors. theta energy: -149.443 Dist. restrs. and SS energy: 41.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -3298.786750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3301.456097 (E_RNA) where: Base-Base interactions energy: -2329.499 where: short stacking energy: -948.762 Base-Backbone interact. energy: 0.351 local terms energy: -972.307368 where: bonds (distance) C4'-P energy: -164.525 bonds (distance) P-C4' energy: -165.486 flat angles C4'-P-C4' energy: -196.362 flat angles P-C4'-P energy: -152.602 tors. eta vs tors. theta energy: -293.333 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -3182.005790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.005790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.447425 (E_RNA) where: Base-Base interactions energy: -2209.838 where: short stacking energy: -899.552 Base-Backbone interact. energy: 2.447 local terms energy: -977.056749 where: bonds (distance) C4'-P energy: -164.398 bonds (distance) P-C4' energy: -177.643 flat angles C4'-P-C4' energy: -199.102 flat angles P-C4'-P energy: -142.794 tors. eta vs tors. theta energy: -293.120 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -3071.199972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.199972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.935073 (E_RNA) where: Base-Base interactions energy: -2109.311 where: short stacking energy: -862.234 Base-Backbone interact. energy: -2.780 local terms energy: -964.844218 where: bonds (distance) C4'-P energy: -180.187 bonds (distance) P-C4' energy: -179.055 flat angles C4'-P-C4' energy: -200.649 flat angles P-C4'-P energy: -129.503 tors. eta vs tors. theta energy: -275.449 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2981.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.959730 (E_RNA) where: Base-Base interactions energy: -2057.978 where: short stacking energy: -821.033 Base-Backbone interact. energy: -2.790 local terms energy: -923.191369 where: bonds (distance) C4'-P energy: -167.723 bonds (distance) P-C4' energy: -163.663 flat angles C4'-P-C4' energy: -184.202 flat angles P-C4'-P energy: -130.386 tors. eta vs tors. theta energy: -277.218 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2699.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.436483 (E_RNA) where: Base-Base interactions energy: -1832.711 where: short stacking energy: -779.377 Base-Backbone interact. energy: 1.361 local terms energy: -872.087037 where: bonds (distance) C4'-P energy: -163.581 bonds (distance) P-C4' energy: -167.633 flat angles C4'-P-C4' energy: -182.667 flat angles P-C4'-P energy: -125.427 tors. eta vs tors. theta energy: -232.779 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2589.648335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.648335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.605969 (E_RNA) where: Base-Base interactions energy: -1743.449 where: short stacking energy: -726.902 Base-Backbone interact. energy: -3.784 local terms energy: -846.373114 where: bonds (distance) C4'-P energy: -144.009 bonds (distance) P-C4' energy: -161.000 flat angles C4'-P-C4' energy: -199.118 flat angles P-C4'-P energy: -114.416 tors. eta vs tors. theta energy: -227.831 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2511.552541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.552541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.818738 (E_RNA) where: Base-Base interactions energy: -1722.923 where: short stacking energy: -692.153 Base-Backbone interact. energy: 4.598 local terms energy: -801.493654 where: bonds (distance) C4'-P energy: -147.776 bonds (distance) P-C4' energy: -159.219 flat angles C4'-P-C4' energy: -179.598 flat angles P-C4'-P energy: -93.659 tors. eta vs tors. theta energy: -221.242 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2337.283416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.283416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.602599 (E_RNA) where: Base-Base interactions energy: -1587.085 where: short stacking energy: -644.184 Base-Backbone interact. energy: -2.426 local terms energy: -753.091885 where: bonds (distance) C4'-P energy: -158.410 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -176.441 flat angles P-C4'-P energy: -104.780 tors. eta vs tors. theta energy: -178.483 Dist. restrs. and SS energy: 5.319 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2142.012954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.012954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.993408 (E_RNA) where: Base-Base interactions energy: -1476.830 where: short stacking energy: -615.669 Base-Backbone interact. energy: 0.709 local terms energy: -678.872831 where: bonds (distance) C4'-P energy: -141.732 bonds (distance) P-C4' energy: -124.568 flat angles C4'-P-C4' energy: -155.656 flat angles P-C4'-P energy: -95.674 tors. eta vs tors. theta energy: -161.242 Dist. restrs. and SS energy: 12.980 (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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -2026.217528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.217528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.143562 (E_RNA) where: Base-Base interactions energy: -1392.140 where: short stacking energy: -553.842 Base-Backbone interact. energy: -1.141 local terms energy: -667.862346 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -137.555 flat angles C4'-P-C4' energy: -148.607 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -150.054 Dist. restrs. and SS energy: 34.926 (S_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: 392 Temperature: 0.900000 Total energy: -3324.030300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.030300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3329.383176 (E_RNA) where: Base-Base interactions energy: -2302.988 where: short stacking energy: -939.046 Base-Backbone interact. energy: -0.919 local terms energy: -1025.475678 where: bonds (distance) C4'-P energy: -191.871 bonds (distance) P-C4' energy: -179.705 flat angles C4'-P-C4' energy: -213.854 flat angles P-C4'-P energy: -147.145 tors. eta vs tors. theta energy: -292.901 Dist. restrs. and SS energy: 5.353 (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: 392 Temperature: 0.950000 Total energy: -3189.686553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.686553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3192.503778 (E_RNA) where: Base-Base interactions energy: -2184.650 where: short stacking energy: -915.134 Base-Backbone interact. energy: -2.108 local terms energy: -1005.745827 where: bonds (distance) C4'-P energy: -186.842 bonds (distance) P-C4' energy: -180.315 flat angles C4'-P-C4' energy: -211.826 flat angles P-C4'-P energy: -144.074 tors. eta vs tors. theta energy: -282.689 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -3051.711460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.711460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.263340 (E_RNA) where: Base-Base interactions energy: -2102.518 where: short stacking energy: -830.259 Base-Backbone interact. energy: -2.372 local terms energy: -952.373598 where: bonds (distance) C4'-P energy: -186.808 bonds (distance) P-C4' energy: -168.884 flat angles C4'-P-C4' energy: -196.452 flat angles P-C4'-P energy: -130.879 tors. eta vs tors. theta energy: -269.350 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2960.385734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.385734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.094739 (E_RNA) where: Base-Base interactions energy: -2042.134 where: short stacking energy: -795.575 Base-Backbone interact. energy: 0.688 local terms energy: -923.649054 where: bonds (distance) C4'-P energy: -169.152 bonds (distance) P-C4' energy: -163.653 flat angles C4'-P-C4' energy: -181.948 flat angles P-C4'-P energy: -143.978 tors. eta vs tors. theta energy: -264.919 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2682.598045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.598045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.270074 (E_RNA) where: Base-Base interactions energy: -1842.052 where: short stacking energy: -735.138 Base-Backbone interact. energy: -3.631 local terms energy: -842.587244 where: bonds (distance) C4'-P energy: -134.921 bonds (distance) P-C4' energy: -166.986 flat angles C4'-P-C4' energy: -189.728 flat angles P-C4'-P energy: -119.792 tors. eta vs tors. theta energy: -231.161 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2594.133762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.133762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.703074 (E_RNA) where: Base-Base interactions energy: -1737.594 where: short stacking energy: -733.321 Base-Backbone interact. energy: -0.364 local terms energy: -861.745711 where: bonds (distance) C4'-P energy: -141.406 bonds (distance) P-C4' energy: -167.899 flat angles C4'-P-C4' energy: -204.767 flat angles P-C4'-P energy: -115.920 tors. eta vs tors. theta energy: -231.754 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2497.305170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.305170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.965510 (E_RNA) where: Base-Base interactions energy: -1715.640 where: short stacking energy: -678.629 Base-Backbone interact. energy: -6.725 local terms energy: -784.600815 where: bonds (distance) C4'-P energy: -142.992 bonds (distance) P-C4' energy: -163.837 flat angles C4'-P-C4' energy: -169.321 flat angles P-C4'-P energy: -102.599 tors. eta vs tors. theta energy: -205.851 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2334.684602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.684602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.768188 (E_RNA) where: Base-Base interactions energy: -1576.907 where: short stacking energy: -678.064 Base-Backbone interact. energy: -4.515 local terms energy: -761.346346 where: bonds (distance) C4'-P energy: -142.927 bonds (distance) P-C4' energy: -152.315 flat angles C4'-P-C4' energy: -176.602 flat angles P-C4'-P energy: -95.767 tors. eta vs tors. theta energy: -193.735 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2179.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.890940 (E_RNA) where: Base-Base interactions energy: -1497.926 where: short stacking energy: -609.967 Base-Backbone interact. energy: -0.808 local terms energy: -696.157682 where: bonds (distance) C4'-P energy: -131.337 bonds (distance) P-C4' energy: -108.069 flat angles C4'-P-C4' energy: -172.878 flat angles P-C4'-P energy: -84.211 tors. eta vs tors. theta energy: -199.662 Dist. restrs. and SS energy: 15.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2049.564361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.564361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.934431 (E_RNA) where: Base-Base interactions energy: -1394.299 where: short stacking energy: -565.982 Base-Backbone interact. energy: -3.286 local terms energy: -681.349722 where: bonds (distance) C4'-P energy: -137.859 bonds (distance) P-C4' energy: -132.901 flat angles C4'-P-C4' energy: -155.735 flat angles P-C4'-P energy: -91.354 tors. eta vs tors. theta energy: -163.501 Dist. restrs. and SS energy: 29.370 (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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3320.764700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.764700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.998384 (E_RNA) where: Base-Base interactions energy: -2329.399 where: short stacking energy: -944.439 Base-Backbone interact. energy: -4.954 local terms energy: -989.644958 where: bonds (distance) C4'-P energy: -166.859 bonds (distance) P-C4' energy: -184.056 flat angles C4'-P-C4' energy: -219.505 flat angles P-C4'-P energy: -129.748 tors. eta vs tors. theta energy: -289.475 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -3174.656007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.656007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.838882 (E_RNA) where: Base-Base interactions energy: -2179.247 where: short stacking energy: -918.979 Base-Backbone interact. energy: -0.490 local terms energy: -997.101734 where: bonds (distance) C4'-P energy: -171.965 bonds (distance) P-C4' energy: -190.669 flat angles C4'-P-C4' energy: -207.793 flat angles P-C4'-P energy: -141.932 tors. eta vs tors. theta energy: -284.743 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -3051.416259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.182447 (E_RNA) where: Base-Base interactions energy: -2093.252 where: short stacking energy: -859.919 Base-Backbone interact. energy: -1.823 local terms energy: -961.107133 where: bonds (distance) C4'-P energy: -163.983 bonds (distance) P-C4' energy: -171.283 flat angles C4'-P-C4' energy: -209.631 flat angles P-C4'-P energy: -144.225 tors. eta vs tors. theta energy: -271.986 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2951.294595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.294595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.293328 (E_RNA) where: Base-Base interactions energy: -2031.197 where: short stacking energy: -811.791 Base-Backbone interact. energy: -6.422 local terms energy: -919.674498 where: bonds (distance) C4'-P energy: -163.078 bonds (distance) P-C4' energy: -161.995 flat angles C4'-P-C4' energy: -191.636 flat angles P-C4'-P energy: -130.057 tors. eta vs tors. theta energy: -272.908 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2681.828511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.828511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.030986 (E_RNA) where: Base-Base interactions energy: -1841.767 where: short stacking energy: -768.177 Base-Backbone interact. energy: 2.921 local terms energy: -849.184696 where: bonds (distance) C4'-P energy: -158.526 bonds (distance) P-C4' energy: -171.745 flat angles C4'-P-C4' energy: -179.561 flat angles P-C4'-P energy: -115.480 tors. eta vs tors. theta energy: -223.873 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2515.536807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.536807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.443393 (E_RNA) where: Base-Base interactions energy: -1680.160 where: short stacking energy: -720.097 Base-Backbone interact. energy: -3.432 local terms energy: -845.851485 where: bonds (distance) C4'-P energy: -145.392 bonds (distance) P-C4' energy: -164.113 flat angles C4'-P-C4' energy: -184.421 flat angles P-C4'-P energy: -124.079 tors. eta vs tors. theta energy: -227.847 Dist. restrs. and SS energy: 13.907 (S_DIST_RNA) chem. 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: -2532.056814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.222324 (E_RNA) where: Base-Base interactions energy: -1708.925 where: short stacking energy: -692.944 Base-Backbone interact. energy: -1.600 local terms energy: -828.696986 where: bonds (distance) C4'-P energy: -157.216 bonds (distance) P-C4' energy: -162.450 flat angles C4'-P-C4' energy: -178.884 flat angles P-C4'-P energy: -114.831 tors. eta vs tors. theta energy: -215.317 Dist. restrs. and SS energy: 7.166 (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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2322.899287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.899287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.960110 (E_RNA) where: Base-Base interactions energy: -1582.586 where: short stacking energy: -645.916 Base-Backbone interact. energy: 1.566 local terms energy: -750.939674 where: bonds (distance) C4'-P energy: -142.442 bonds (distance) P-C4' energy: -165.697 flat angles C4'-P-C4' energy: -168.933 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -178.313 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2175.158028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.158028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.277950 (E_RNA) where: Base-Base interactions energy: -1477.630 where: short stacking energy: -610.655 Base-Backbone interact. energy: -2.029 local terms energy: -718.619625 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -161.187 flat angles C4'-P-C4' energy: -138.789 flat angles P-C4'-P energy: -115.026 tors. eta vs tors. theta energy: -175.928 Dist. restrs. and SS energy: 23.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2028.493073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.493073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.401442 (E_RNA) where: Base-Base interactions energy: -1376.027 where: short stacking energy: -543.331 Base-Backbone interact. energy: 0.577 local terms energy: -671.951729 where: bonds (distance) C4'-P energy: -125.118 bonds (distance) P-C4' energy: -144.676 flat angles C4'-P-C4' energy: -140.280 flat angles P-C4'-P energy: -100.960 tors. eta vs tors. theta energy: -160.918 Dist. restrs. and SS energy: 18.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3332.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3332.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3336.280184 (E_RNA) where: Base-Base interactions energy: -2341.576 where: short stacking energy: -957.315 Base-Backbone interact. energy: -3.751 local terms energy: -990.952997 where: bonds (distance) C4'-P energy: -175.657 bonds (distance) P-C4' energy: -174.568 flat angles C4'-P-C4' energy: -204.798 flat angles P-C4'-P energy: -142.291 tors. eta vs tors. theta energy: -293.639 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -3181.917433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.914723 (E_RNA) where: Base-Base interactions energy: -2173.657 where: short stacking energy: -887.817 Base-Backbone interact. energy: 1.181 local terms energy: -1012.439219 where: bonds (distance) C4'-P energy: -170.882 bonds (distance) P-C4' energy: -191.667 flat angles C4'-P-C4' energy: -209.918 flat angles P-C4'-P energy: -150.561 tors. eta vs tors. theta energy: -289.411 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -3086.137907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.137907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.095795 (E_RNA) where: Base-Base interactions energy: -2133.690 where: short stacking energy: -854.080 Base-Backbone interact. energy: -1.700 local terms energy: -956.705730 where: bonds (distance) C4'-P energy: -157.107 bonds (distance) P-C4' energy: -178.913 flat angles C4'-P-C4' energy: -204.213 flat angles P-C4'-P energy: -125.908 tors. eta vs tors. theta energy: -290.565 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2958.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.443446 (E_RNA) where: Base-Base interactions energy: -2041.847 where: short stacking energy: -784.759 Base-Backbone interact. energy: -1.696 local terms energy: -917.899861 where: bonds (distance) C4'-P energy: -149.645 bonds (distance) P-C4' energy: -172.378 flat angles C4'-P-C4' energy: -199.407 flat angles P-C4'-P energy: -130.198 tors. eta vs tors. theta energy: -266.273 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2693.284486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.470024 (E_RNA) where: Base-Base interactions energy: -1824.848 where: short stacking energy: -755.096 Base-Backbone interact. energy: -3.563 local terms energy: -868.059171 where: bonds (distance) C4'-P energy: -157.659 bonds (distance) P-C4' energy: -185.852 flat angles C4'-P-C4' energy: -167.042 flat angles P-C4'-P energy: -126.347 tors. eta vs tors. theta energy: -231.159 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2607.982087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.982087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.781424 (E_RNA) where: Base-Base interactions energy: -1775.238 where: short stacking energy: -752.912 Base-Backbone interact. energy: 3.057 local terms energy: -842.599792 where: bonds (distance) C4'-P energy: -146.841 bonds (distance) P-C4' energy: -157.550 flat angles C4'-P-C4' energy: -180.999 flat angles P-C4'-P energy: -123.894 tors. eta vs tors. theta energy: -233.316 Dist. restrs. and SS energy: 6.799 (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: 394 Temperature: 1.200000 Total energy: -2470.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.836398 (E_RNA) where: Base-Base interactions energy: -1698.161 where: short stacking energy: -717.771 Base-Backbone interact. energy: -2.358 local terms energy: -788.317966 where: bonds (distance) C4'-P energy: -131.402 bonds (distance) P-C4' energy: -153.585 flat angles C4'-P-C4' energy: -187.411 flat angles P-C4'-P energy: -96.162 tors. eta vs tors. theta energy: -219.758 Dist. restrs. and SS energy: 17.951 (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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2314.984512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.480203 (E_RNA) where: Base-Base interactions energy: -1564.022 where: short stacking energy: -639.401 Base-Backbone interact. energy: 1.962 local terms energy: -757.419953 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -146.624 flat angles C4'-P-C4' energy: -170.345 flat angles P-C4'-P energy: -110.765 tors. eta vs tors. theta energy: -190.597 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2120.616862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.616862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.549619 (E_RNA) where: Base-Base interactions energy: -1431.294 where: short stacking energy: -568.546 Base-Backbone interact. energy: -2.577 local terms energy: -712.678828 where: bonds (distance) C4'-P energy: -130.366 bonds (distance) P-C4' energy: -154.339 flat angles C4'-P-C4' energy: -166.452 flat angles P-C4'-P energy: -94.262 tors. eta vs tors. theta energy: -167.259 Dist. restrs. and SS energy: 25.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -2002.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.389383 (E_RNA) where: Base-Base interactions energy: -1411.427 where: short stacking energy: -568.175 Base-Backbone interact. energy: 1.530 local terms energy: -618.492322 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -158.624 flat angles C4'-P-C4' energy: -115.387 flat angles P-C4'-P energy: -88.215 tors. eta vs tors. theta energy: -137.099 Dist. restrs. and SS energy: 25.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3343.291175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.291175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3346.840240 (E_RNA) where: Base-Base interactions energy: -2326.504 where: short stacking energy: -954.358 Base-Backbone interact. energy: -3.436 local terms energy: -1016.900065 where: bonds (distance) C4'-P energy: -179.018 bonds (distance) P-C4' energy: -187.373 flat angles C4'-P-C4' energy: -208.083 flat angles P-C4'-P energy: -141.777 tors. eta vs tors. theta energy: -300.649 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -3231.578460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.578460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3235.359542 (E_RNA) where: Base-Base interactions energy: -2239.263 where: short stacking energy: -907.761 Base-Backbone interact. energy: -2.316 local terms energy: -993.780058 where: bonds (distance) C4'-P energy: -172.010 bonds (distance) P-C4' energy: -183.422 flat angles C4'-P-C4' energy: -208.197 flat angles P-C4'-P energy: -144.565 tors. eta vs tors. theta energy: -285.585 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -3049.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.891635 (E_RNA) where: Base-Base interactions energy: -2112.488 where: short stacking energy: -883.264 Base-Backbone interact. energy: -3.851 local terms energy: -939.552780 where: bonds (distance) C4'-P energy: -167.706 bonds (distance) P-C4' energy: -163.903 flat angles C4'-P-C4' energy: -200.069 flat angles P-C4'-P energy: -127.626 tors. eta vs tors. theta energy: -280.248 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -3001.351530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.351530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.940497 (E_RNA) where: Base-Base interactions energy: -2117.880 where: short stacking energy: -838.783 Base-Backbone interact. energy: -3.736 local terms energy: -883.324664 where: bonds (distance) C4'-P energy: -156.248 bonds (distance) P-C4' energy: -143.792 flat angles C4'-P-C4' energy: -202.113 flat angles P-C4'-P energy: -120.215 tors. eta vs tors. theta energy: -260.957 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2666.232629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.232629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.107327 (E_RNA) where: Base-Base interactions energy: -1840.178 where: short stacking energy: -761.553 Base-Backbone interact. energy: -1.847 local terms energy: -829.082813 where: bonds (distance) C4'-P energy: -139.412 bonds (distance) P-C4' energy: -168.698 flat angles C4'-P-C4' energy: -172.726 flat angles P-C4'-P energy: -123.898 tors. eta vs tors. theta energy: -224.349 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2645.131095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.131095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.376777 (E_RNA) where: Base-Base interactions energy: -1783.722 where: short stacking energy: -723.848 Base-Backbone interact. energy: -3.873 local terms energy: -862.781642 where: bonds (distance) C4'-P energy: -159.949 bonds (distance) P-C4' energy: -160.140 flat angles C4'-P-C4' energy: -187.218 flat angles P-C4'-P energy: -117.167 tors. eta vs tors. theta energy: -238.308 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2498.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.976444 (E_RNA) where: Base-Base interactions energy: -1694.455 where: short stacking energy: -701.074 Base-Backbone interact. energy: -3.757 local terms energy: -806.764583 where: bonds (distance) C4'-P energy: -162.453 bonds (distance) P-C4' energy: -142.302 flat angles C4'-P-C4' energy: -179.602 flat angles P-C4'-P energy: -117.162 tors. eta vs tors. theta energy: -205.247 Dist. restrs. and SS energy: 6.576 (S_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: 395 Temperature: 1.250000 Total energy: -2236.741149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.741149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.851071 (E_RNA) where: Base-Base interactions energy: -1525.713 where: short stacking energy: -602.325 Base-Backbone interact. energy: -1.101 local terms energy: -727.037947 where: bonds (distance) C4'-P energy: -157.098 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -165.378 flat angles P-C4'-P energy: -105.283 tors. eta vs tors. theta energy: -175.263 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2192.328088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.528632 (E_RNA) where: Base-Base interactions energy: -1515.387 where: short stacking energy: -598.987 Base-Backbone interact. energy: -0.542 local terms energy: -687.599455 where: bonds (distance) C4'-P energy: -133.813 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -136.852 flat angles P-C4'-P energy: -99.609 tors. eta vs tors. theta energy: -176.141 Dist. restrs. and SS energy: 11.201 (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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1980.778109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.778109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.979261 (E_RNA) where: Base-Base interactions energy: -1356.232 where: short stacking energy: -535.263 Base-Backbone interact. energy: 2.831 local terms energy: -659.579206 where: bonds (distance) C4'-P energy: -139.253 bonds (distance) P-C4' energy: -123.643 flat angles C4'-P-C4' energy: -150.597 flat angles P-C4'-P energy: -93.430 tors. eta vs tors. theta energy: -152.657 Dist. restrs. and SS energy: 32.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -3323.686977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3323.686977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3328.474595 (E_RNA) where: Base-Base interactions energy: -2318.226 where: short stacking energy: -927.257 Base-Backbone interact. energy: -2.661 local terms energy: -1007.587869 where: bonds (distance) C4'-P energy: -168.521 bonds (distance) P-C4' energy: -193.064 flat angles C4'-P-C4' energy: -203.072 flat angles P-C4'-P energy: -148.435 tors. eta vs tors. theta energy: -294.496 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -3199.511558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.511558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3203.647780 (E_RNA) where: Base-Base interactions energy: -2212.308 where: short stacking energy: -913.409 Base-Backbone interact. energy: -3.963 local terms energy: -987.376820 where: bonds (distance) C4'-P energy: -189.851 bonds (distance) P-C4' energy: -171.278 flat angles C4'-P-C4' energy: -193.364 flat angles P-C4'-P energy: -141.396 tors. eta vs tors. theta energy: -291.489 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -3041.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.393081 (E_RNA) where: Base-Base interactions energy: -2099.180 where: short stacking energy: -858.823 Base-Backbone interact. energy: -5.052 local terms energy: -942.161143 where: bonds (distance) C4'-P energy: -153.397 bonds (distance) P-C4' energy: -178.589 flat angles C4'-P-C4' energy: -201.318 flat angles P-C4'-P energy: -122.307 tors. eta vs tors. theta energy: -286.549 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2987.777468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.777468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.394126 (E_RNA) where: Base-Base interactions energy: -2073.752 where: short stacking energy: -821.039 Base-Backbone interact. energy: -3.588 local terms energy: -915.054513 where: bonds (distance) C4'-P energy: -149.938 bonds (distance) P-C4' energy: -182.052 flat angles C4'-P-C4' energy: -188.685 flat angles P-C4'-P energy: -137.099 tors. eta vs tors. theta energy: -257.279 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2729.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.471529 (E_RNA) where: Base-Base interactions energy: -1869.926 where: short stacking energy: -775.058 Base-Backbone interact. energy: 2.083 local terms energy: -866.628916 where: bonds (distance) C4'-P energy: -152.271 bonds (distance) P-C4' energy: -161.569 flat angles C4'-P-C4' energy: -197.129 flat angles P-C4'-P energy: -115.375 tors. eta vs tors. theta energy: -240.285 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2655.520279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.520279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.417871 (E_RNA) where: Base-Base interactions energy: -1806.393 where: short stacking energy: -778.065 Base-Backbone interact. energy: -4.878 local terms energy: -851.146078 where: bonds (distance) C4'-P energy: -163.351 bonds (distance) P-C4' energy: -162.037 flat angles C4'-P-C4' energy: -179.820 flat angles P-C4'-P energy: -110.938 tors. eta vs tors. theta energy: -235.000 Dist. restrs. and SS energy: 6.898 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2467.724542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.724542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.956798 (E_RNA) where: Base-Base interactions energy: -1684.936 where: short stacking energy: -680.761 Base-Backbone interact. energy: -3.228 local terms energy: -792.792515 where: bonds (distance) C4'-P energy: -147.092 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -180.834 flat angles P-C4'-P energy: -117.027 tors. eta vs tors. theta energy: -204.594 Dist. restrs. and SS energy: 13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2383.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.953959 (E_RNA) where: Base-Base interactions energy: -1583.651 where: short stacking energy: -656.189 Base-Backbone interact. energy: -3.317 local terms energy: -806.986000 where: bonds (distance) C4'-P energy: -151.440 bonds (distance) P-C4' energy: -172.019 flat angles C4'-P-C4' energy: -177.370 flat angles P-C4'-P energy: -92.167 tors. eta vs tors. theta energy: -213.989 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2136.678363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.678363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.595729 (E_RNA) where: Base-Base interactions energy: -1438.477 where: short stacking energy: -572.630 Base-Backbone interact. energy: -2.438 local terms energy: -713.681235 where: bonds (distance) C4'-P energy: -153.684 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -163.594 flat angles P-C4'-P energy: -100.569 tors. eta vs tors. theta energy: -176.295 Dist. restrs. and SS energy: 17.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1908.544808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.544808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.237142 (E_RNA) where: Base-Base interactions energy: -1285.264 where: short stacking energy: -523.285 Base-Backbone interact. energy: 7.124 local terms energy: -664.097860 where: bonds (distance) C4'-P energy: -134.403 bonds (distance) P-C4' energy: -155.227 flat angles C4'-P-C4' energy: -130.261 flat angles P-C4'-P energy: -96.778 tors. eta vs tors. theta energy: -147.429 Dist. restrs. and SS energy: 33.692 (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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3321.114718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.114718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3326.424328 (E_RNA) where: Base-Base interactions energy: -2331.070 where: short stacking energy: -955.765 Base-Backbone interact. energy: -5.138 local terms energy: -990.216221 where: bonds (distance) C4'-P energy: -165.008 bonds (distance) P-C4' energy: -187.713 flat angles C4'-P-C4' energy: -208.026 flat angles P-C4'-P energy: -137.379 tors. eta vs tors. theta energy: -292.090 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -3183.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.175599 (E_RNA) where: Base-Base interactions energy: -2218.942 where: short stacking energy: -915.755 Base-Backbone interact. energy: 1.792 local terms energy: -969.025584 where: bonds (distance) C4'-P energy: -171.802 bonds (distance) P-C4' energy: -175.392 flat angles C4'-P-C4' energy: -200.446 flat angles P-C4'-P energy: -141.199 tors. eta vs tors. theta energy: -280.185 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -3099.268749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.268749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.084572 (E_RNA) where: Base-Base interactions energy: -2137.970 where: short stacking energy: -882.327 Base-Backbone interact. energy: -1.820 local terms energy: -969.295308 where: bonds (distance) C4'-P energy: -174.918 bonds (distance) P-C4' energy: -172.695 flat angles C4'-P-C4' energy: -211.990 flat angles P-C4'-P energy: -133.480 tors. eta vs tors. theta energy: -276.212 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2937.991234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.991234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.473235 (E_RNA) where: Base-Base interactions energy: -2025.280 where: short stacking energy: -823.757 Base-Backbone interact. energy: 1.543 local terms energy: -919.736552 where: bonds (distance) C4'-P energy: -149.200 bonds (distance) P-C4' energy: -167.660 flat angles C4'-P-C4' energy: -199.468 flat angles P-C4'-P energy: -137.125 tors. eta vs tors. theta energy: -266.283 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2711.496855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.496855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.237278 (E_RNA) where: Base-Base interactions energy: -1815.382 where: short stacking energy: -758.373 Base-Backbone interact. energy: 2.222 local terms energy: -903.077362 where: bonds (distance) C4'-P energy: -170.984 bonds (distance) P-C4' energy: -167.332 flat angles C4'-P-C4' energy: -189.202 flat angles P-C4'-P energy: -121.454 tors. eta vs tors. theta energy: -254.106 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2623.429405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.429405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.125062 (E_RNA) where: Base-Base interactions energy: -1813.372 where: short stacking energy: -724.166 Base-Backbone interact. energy: -3.386 local terms energy: -811.366978 where: bonds (distance) C4'-P energy: -152.522 bonds (distance) P-C4' energy: -151.473 flat angles C4'-P-C4' energy: -180.470 flat angles P-C4'-P energy: -113.981 tors. eta vs tors. theta energy: -212.922 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2537.191451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.191451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.933271 (E_RNA) where: Base-Base interactions energy: -1738.788 where: short stacking energy: -724.926 Base-Backbone interact. energy: -0.270 local terms energy: -802.875690 where: bonds (distance) C4'-P energy: -152.783 bonds (distance) P-C4' energy: -140.400 flat angles C4'-P-C4' energy: -179.261 flat angles P-C4'-P energy: -113.058 tors. eta vs tors. theta energy: -217.373 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2256.849333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.849333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.413686 (E_RNA) where: Base-Base interactions energy: -1506.399 where: short stacking energy: -627.064 Base-Backbone interact. energy: -2.586 local terms energy: -767.428807 where: bonds (distance) C4'-P energy: -158.630 bonds (distance) P-C4' energy: -133.839 flat angles C4'-P-C4' energy: -164.729 flat angles P-C4'-P energy: -121.653 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 19.564 (S_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: 397 Temperature: 1.300000 Total energy: -2184.552269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.552269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.364591 (E_RNA) where: Base-Base interactions energy: -1500.586 where: short stacking energy: -609.608 Base-Backbone interact. energy: -0.035 local terms energy: -695.744132 where: bonds (distance) C4'-P energy: -144.173 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -172.662 flat angles P-C4'-P energy: -79.823 tors. eta vs tors. theta energy: -168.700 Dist. restrs. and SS energy: 11.812 (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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1962.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.108001 (E_RNA) where: Base-Base interactions energy: -1347.153 where: short stacking energy: -529.749 Base-Backbone interact. energy: -3.209 local terms energy: -642.745059 where: bonds (distance) C4'-P energy: -136.332 bonds (distance) P-C4' energy: -147.775 flat angles C4'-P-C4' energy: -143.506 flat angles P-C4'-P energy: -85.646 tors. eta vs tors. theta energy: -129.487 Dist. restrs. and SS energy: 30.817 (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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -3318.358988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.358988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.066268 (E_RNA) where: Base-Base interactions energy: -2316.537 where: short stacking energy: -933.969 Base-Backbone interact. energy: -2.287 local terms energy: -1004.242198 where: bonds (distance) C4'-P energy: -176.167 bonds (distance) P-C4' energy: -195.350 flat angles C4'-P-C4' energy: -204.725 flat angles P-C4'-P energy: -143.099 tors. eta vs tors. theta energy: -284.901 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -3206.380191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.380191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.759900 (E_RNA) where: Base-Base interactions energy: -2211.101 where: short stacking energy: -894.920 Base-Backbone interact. energy: 5.403 local terms energy: -1004.061660 where: bonds (distance) C4'-P energy: -174.052 bonds (distance) P-C4' energy: -182.203 flat angles C4'-P-C4' energy: -208.720 flat angles P-C4'-P energy: -142.106 tors. eta vs tors. theta energy: -296.981 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -3028.900630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.900630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.450747 (E_RNA) where: Base-Base interactions energy: -2094.431 where: short stacking energy: -896.086 Base-Backbone interact. energy: -1.821 local terms energy: -940.198793 where: bonds (distance) C4'-P energy: -164.173 bonds (distance) P-C4' energy: -166.724 flat angles C4'-P-C4' energy: -207.115 flat angles P-C4'-P energy: -124.606 tors. eta vs tors. theta energy: -277.582 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2967.790766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.790766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.614274 (E_RNA) where: Base-Base interactions energy: -2052.851 where: short stacking energy: -810.615 Base-Backbone interact. energy: -1.135 local terms energy: -917.628863 where: bonds (distance) C4'-P energy: -163.169 bonds (distance) P-C4' energy: -160.346 flat angles C4'-P-C4' energy: -193.806 flat angles P-C4'-P energy: -133.341 tors. eta vs tors. theta energy: -266.966 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2756.095466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.095466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.683755 (E_RNA) where: Base-Base interactions energy: -1868.184 where: short stacking energy: -781.680 Base-Backbone interact. energy: 4.750 local terms energy: -898.249746 where: bonds (distance) C4'-P energy: -173.082 bonds (distance) P-C4' energy: -174.856 flat angles C4'-P-C4' energy: -200.094 flat angles P-C4'-P energy: -118.101 tors. eta vs tors. theta energy: -232.117 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2669.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.908313 (E_RNA) where: Base-Base interactions energy: -1822.620 where: short stacking energy: -746.532 Base-Backbone interact. energy: 3.229 local terms energy: -856.516801 where: bonds (distance) C4'-P energy: -137.689 bonds (distance) P-C4' energy: -172.067 flat angles C4'-P-C4' energy: -190.672 flat angles P-C4'-P energy: -119.784 tors. eta vs tors. theta energy: -236.305 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2516.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.520514 (E_RNA) where: Base-Base interactions energy: -1721.372 where: short stacking energy: -710.690 Base-Backbone interact. energy: 1.730 local terms energy: -802.879112 where: bonds (distance) C4'-P energy: -153.858 bonds (distance) P-C4' energy: -155.502 flat angles C4'-P-C4' energy: -181.611 flat angles P-C4'-P energy: -96.122 tors. eta vs tors. theta energy: -215.787 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2253.362764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.362764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.865071 (E_RNA) where: Base-Base interactions energy: -1545.833 where: short stacking energy: -614.317 Base-Backbone interact. energy: -1.873 local terms energy: -723.158383 where: bonds (distance) C4'-P energy: -139.878 bonds (distance) P-C4' energy: -152.288 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -95.142 tors. eta vs tors. theta energy: -171.543 Dist. restrs. and SS energy: 17.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2164.735083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.735083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.083047 (E_RNA) where: Base-Base interactions energy: -1475.317 where: short stacking energy: -594.952 Base-Backbone interact. energy: 2.206 local terms energy: -704.972187 where: bonds (distance) C4'-P energy: -160.472 bonds (distance) P-C4' energy: -144.805 flat angles C4'-P-C4' energy: -147.060 flat angles P-C4'-P energy: -86.487 tors. eta vs tors. theta energy: -166.148 Dist. restrs. and SS energy: 13.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -2023.764733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.764733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.061610 (E_RNA) where: Base-Base interactions energy: -1394.160 where: short stacking energy: -555.856 Base-Backbone interact. energy: -2.002 local terms energy: -654.899167 where: bonds (distance) C4'-P energy: -147.241 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -135.256 flat angles P-C4'-P energy: -75.077 tors. eta vs tors. theta energy: -162.784 Dist. restrs. and SS energy: 27.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3313.880683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.880683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3318.263044 (E_RNA) where: Base-Base interactions energy: -2297.605 where: short stacking energy: -935.019 Base-Backbone interact. energy: -2.441 local terms energy: -1018.216457 where: bonds (distance) C4'-P energy: -180.935 bonds (distance) P-C4' energy: -182.136 flat angles C4'-P-C4' energy: -210.928 flat angles P-C4'-P energy: -141.493 tors. eta vs tors. theta energy: -302.725 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -3192.517380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.517380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.346183 (E_RNA) where: Base-Base interactions energy: -2221.479 where: short stacking energy: -882.329 Base-Backbone interact. energy: -2.694 local terms energy: -971.173224 where: bonds (distance) C4'-P energy: -159.016 bonds (distance) P-C4' energy: -179.321 flat angles C4'-P-C4' energy: -212.667 flat angles P-C4'-P energy: -143.822 tors. eta vs tors. theta energy: -276.348 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -3085.198486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.198486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.441971 (E_RNA) where: Base-Base interactions energy: -2129.880 where: short stacking energy: -859.252 Base-Backbone interact. energy: -4.894 local terms energy: -955.668467 where: bonds (distance) C4'-P energy: -178.577 bonds (distance) P-C4' energy: -175.597 flat angles C4'-P-C4' energy: -195.959 flat angles P-C4'-P energy: -124.173 tors. eta vs tors. theta energy: -281.361 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2978.052990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.052990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.162313 (E_RNA) where: Base-Base interactions energy: -2073.147 where: short stacking energy: -839.786 Base-Backbone interact. energy: -1.476 local terms energy: -909.539390 where: bonds (distance) C4'-P energy: -163.919 bonds (distance) P-C4' energy: -156.422 flat angles C4'-P-C4' energy: -183.530 flat angles P-C4'-P energy: -130.092 tors. eta vs tors. theta energy: -275.576 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2721.566560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.566560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.869560 (E_RNA) where: Base-Base interactions energy: -1854.062 where: short stacking energy: -791.251 Base-Backbone interact. energy: -4.688 local terms energy: -867.119533 where: bonds (distance) C4'-P energy: -173.783 bonds (distance) P-C4' energy: -153.758 flat angles C4'-P-C4' energy: -185.227 flat angles P-C4'-P energy: -108.930 tors. eta vs tors. theta energy: -245.422 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2675.001914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.001914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.268543 (E_RNA) where: Base-Base interactions energy: -1823.015 where: short stacking energy: -753.209 Base-Backbone interact. energy: 0.518 local terms energy: -856.771200 where: bonds (distance) C4'-P energy: -166.041 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -181.360 flat angles P-C4'-P energy: -116.220 tors. eta vs tors. theta energy: -237.781 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2488.649778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.649778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.164159 (E_RNA) where: Base-Base interactions energy: -1664.450 where: short stacking energy: -676.679 Base-Backbone interact. energy: -4.955 local terms energy: -822.759816 where: bonds (distance) C4'-P energy: -173.360 bonds (distance) P-C4' energy: -162.265 flat angles C4'-P-C4' energy: -173.954 flat angles P-C4'-P energy: -105.685 tors. eta vs tors. theta energy: -207.495 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2281.316224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.316224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.368945 (E_RNA) where: Base-Base interactions energy: -1544.377 where: short stacking energy: -584.194 Base-Backbone interact. energy: 0.050 local terms energy: -755.041081 where: bonds (distance) C4'-P energy: -162.428 bonds (distance) P-C4' energy: -127.721 flat angles C4'-P-C4' energy: -166.342 flat angles P-C4'-P energy: -108.331 tors. eta vs tors. theta energy: -190.218 Dist. restrs. and SS energy: 18.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2181.307465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.307465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.054616 (E_RNA) where: Base-Base interactions energy: -1496.210 where: short stacking energy: -624.162 Base-Backbone interact. energy: -0.391 local terms energy: -703.453750 where: bonds (distance) C4'-P energy: -121.150 bonds (distance) P-C4' energy: -131.279 flat angles C4'-P-C4' energy: -162.413 flat angles P-C4'-P energy: -103.611 tors. eta vs tors. theta energy: -185.001 Dist. restrs. and SS energy: 18.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1962.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.891308 (E_RNA) where: Base-Base interactions energy: -1367.838 where: short stacking energy: -533.597 Base-Backbone interact. energy: 1.196 local terms energy: -620.249100 where: bonds (distance) C4'-P energy: -124.658 bonds (distance) P-C4' energy: -120.023 flat angles C4'-P-C4' energy: -151.625 flat angles P-C4'-P energy: -95.975 tors. eta vs tors. theta energy: -127.969 Dist. restrs. and SS energy: 24.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3295.692354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3295.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3303.760796 (E_RNA) where: Base-Base interactions energy: -2283.272 where: short stacking energy: -939.975 Base-Backbone interact. energy: -2.062 local terms energy: -1018.426904 where: bonds (distance) C4'-P energy: -181.746 bonds (distance) P-C4' energy: -189.661 flat angles C4'-P-C4' energy: -211.495 flat angles P-C4'-P energy: -143.011 tors. eta vs tors. theta energy: -292.514 Dist. restrs. and SS energy: 8.068 (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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -3167.561960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.561960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.618058 (E_RNA) where: Base-Base interactions energy: -2183.724 where: short stacking energy: -913.155 Base-Backbone interact. energy: -1.859 local terms energy: -986.035307 where: bonds (distance) C4'-P energy: -179.140 bonds (distance) P-C4' energy: -157.514 flat angles C4'-P-C4' energy: -216.431 flat angles P-C4'-P energy: -137.602 tors. eta vs tors. theta energy: -295.347 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -3065.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.667888 (E_RNA) where: Base-Base interactions energy: -2095.092 where: short stacking energy: -861.953 Base-Backbone interact. energy: -1.246 local terms energy: -974.329613 where: bonds (distance) C4'-P energy: -171.137 bonds (distance) P-C4' energy: -176.995 flat angles C4'-P-C4' energy: -209.485 flat angles P-C4'-P energy: -126.577 tors. eta vs tors. theta energy: -290.135 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2960.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.957063 (E_RNA) where: Base-Base interactions energy: -2062.753 where: short stacking energy: -827.608 Base-Backbone interact. energy: -4.241 local terms energy: -897.962466 where: bonds (distance) C4'-P energy: -168.359 bonds (distance) P-C4' energy: -152.352 flat angles C4'-P-C4' energy: -186.265 flat angles P-C4'-P energy: -122.963 tors. eta vs tors. theta energy: -268.024 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2796.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.980350 (E_RNA) where: Base-Base interactions energy: -1918.614 where: short stacking energy: -812.623 Base-Backbone interact. energy: 2.120 local terms energy: -885.486397 where: bonds (distance) C4'-P energy: -158.783 bonds (distance) P-C4' energy: -166.286 flat angles C4'-P-C4' energy: -186.347 flat angles P-C4'-P energy: -119.824 tors. eta vs tors. theta energy: -254.247 Dist. restrs. and SS energy: 5.483 (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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2644.680885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.878703 (E_RNA) where: Base-Base interactions energy: -1791.493 where: short stacking energy: -727.430 Base-Backbone interact. energy: 0.415 local terms energy: -856.800390 where: bonds (distance) C4'-P energy: -154.219 bonds (distance) P-C4' energy: -156.797 flat angles C4'-P-C4' energy: -186.839 flat angles P-C4'-P energy: -111.775 tors. eta vs tors. theta energy: -247.170 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2531.544069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.544069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.609631 (E_RNA) where: Base-Base interactions energy: -1733.613 where: short stacking energy: -714.940 Base-Backbone interact. energy: -3.212 local terms energy: -800.784081 where: bonds (distance) C4'-P energy: -123.536 bonds (distance) P-C4' energy: -155.793 flat angles C4'-P-C4' energy: -180.646 flat angles P-C4'-P energy: -116.961 tors. eta vs tors. theta energy: -223.849 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2313.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.992479 (E_RNA) where: Base-Base interactions energy: -1564.979 where: short stacking energy: -650.208 Base-Backbone interact. energy: 2.513 local terms energy: -769.527198 where: bonds (distance) C4'-P energy: -137.013 bonds (distance) P-C4' energy: -166.159 flat angles C4'-P-C4' energy: -173.412 flat angles P-C4'-P energy: -98.269 tors. eta vs tors. theta energy: -194.674 Dist. restrs. and SS energy: 18.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2195.732155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.732155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.803243 (E_RNA) where: Base-Base interactions energy: -1497.725 where: short stacking energy: -585.526 Base-Backbone interact. energy: -3.929 local terms energy: -706.148370 where: bonds (distance) C4'-P energy: -137.951 bonds (distance) P-C4' energy: -149.916 flat angles C4'-P-C4' energy: -142.662 flat angles P-C4'-P energy: -111.584 tors. eta vs tors. theta energy: -164.035 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1960.718486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.383579 (E_RNA) where: Base-Base interactions energy: -1315.589 where: short stacking energy: -531.132 Base-Backbone interact. energy: -0.905 local terms energy: -679.889452 where: bonds (distance) C4'-P energy: -138.296 bonds (distance) P-C4' energy: -145.582 flat angles C4'-P-C4' energy: -153.330 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -161.535 Dist. restrs. and SS energy: 35.665 (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: 401 Temperature: 0.900000 Total energy: -3325.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3325.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3329.409855 (E_RNA) where: Base-Base interactions energy: -2311.655 where: short stacking energy: -931.263 Base-Backbone interact. energy: -4.894 local terms energy: -1012.860447 where: bonds (distance) C4'-P energy: -181.686 bonds (distance) P-C4' energy: -190.350 flat angles C4'-P-C4' energy: -197.197 flat angles P-C4'-P energy: -142.347 tors. eta vs tors. theta energy: -301.280 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -3139.706890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.706890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.236567 (E_RNA) where: Base-Base interactions energy: -2149.720 where: short stacking energy: -884.848 Base-Backbone interact. energy: -5.290 local terms energy: -988.226237 where: bonds (distance) C4'-P energy: -184.628 bonds (distance) P-C4' energy: -173.625 flat angles C4'-P-C4' energy: -202.035 flat angles P-C4'-P energy: -137.622 tors. eta vs tors. theta energy: -290.316 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -3014.764386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.764386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.213882 (E_RNA) where: Base-Base interactions energy: -2081.103 where: short stacking energy: -853.619 Base-Backbone interact. energy: -3.668 local terms energy: -936.443079 where: bonds (distance) C4'-P energy: -169.811 bonds (distance) P-C4' energy: -177.403 flat angles C4'-P-C4' energy: -193.562 flat angles P-C4'-P energy: -117.917 tors. eta vs tors. theta energy: -277.750 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -3020.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.173279 (E_RNA) where: Base-Base interactions energy: -2094.834 where: short stacking energy: -823.027 Base-Backbone interact. energy: -3.152 local terms energy: -925.187034 where: bonds (distance) C4'-P energy: -173.646 bonds (distance) P-C4' energy: -152.775 flat angles C4'-P-C4' energy: -198.255 flat angles P-C4'-P energy: -127.270 tors. eta vs tors. theta energy: -273.242 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2738.802681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.802681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.209473 (E_RNA) where: Base-Base interactions energy: -1879.604 where: short stacking energy: -758.885 Base-Backbone interact. energy: -2.665 local terms energy: -863.940716 where: bonds (distance) C4'-P energy: -174.620 bonds (distance) P-C4' energy: -171.142 flat angles C4'-P-C4' energy: -167.864 flat angles P-C4'-P energy: -123.054 tors. eta vs tors. theta energy: -227.261 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2551.197119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.197119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.205632 (E_RNA) where: Base-Base interactions energy: -1760.830 where: short stacking energy: -728.584 Base-Backbone interact. energy: 1.713 local terms energy: -800.088431 where: bonds (distance) C4'-P energy: -160.857 bonds (distance) P-C4' energy: -154.169 flat angles C4'-P-C4' energy: -177.487 flat angles P-C4'-P energy: -80.779 tors. eta vs tors. theta energy: -226.796 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2513.658593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.386375 (E_RNA) where: Base-Base interactions energy: -1726.898 where: short stacking energy: -697.423 Base-Backbone interact. energy: -2.910 local terms energy: -790.578167 where: bonds (distance) C4'-P energy: -150.766 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -167.274 flat angles P-C4'-P energy: -93.946 tors. eta vs tors. theta energy: -232.232 Dist. restrs. and SS energy: 6.728 (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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2268.366043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.366043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.225727 (E_RNA) where: Base-Base interactions energy: -1529.518 where: short stacking energy: -615.909 Base-Backbone interact. energy: 1.784 local terms energy: -747.491936 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -165.119 flat angles C4'-P-C4' energy: -141.647 flat angles P-C4'-P energy: -103.878 tors. eta vs tors. theta energy: -182.697 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2140.661573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.661573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.365943 (E_RNA) where: Base-Base interactions energy: -1485.662 where: short stacking energy: -597.894 Base-Backbone interact. energy: 1.034 local terms energy: -674.737604 where: bonds (distance) C4'-P energy: -126.359 bonds (distance) P-C4' energy: -137.086 flat angles C4'-P-C4' energy: -161.016 flat angles P-C4'-P energy: -91.999 tors. eta vs tors. theta energy: -158.277 Dist. restrs. and SS energy: 18.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1926.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.164020 (E_RNA) where: Base-Base interactions energy: -1330.668 where: short stacking energy: -513.708 Base-Backbone interact. energy: -0.296 local terms energy: -613.199282 where: bonds (distance) C4'-P energy: -124.768 bonds (distance) P-C4' energy: -128.979 flat angles C4'-P-C4' energy: -141.195 flat angles P-C4'-P energy: -71.732 tors. eta vs tors. theta energy: -146.525 Dist. restrs. and SS energy: 17.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -3326.468616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.468616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3331.867145 (E_RNA) where: Base-Base interactions energy: -2334.096 where: short stacking energy: -954.468 Base-Backbone interact. energy: -3.816 local terms energy: -993.955435 where: bonds (distance) C4'-P energy: -178.030 bonds (distance) P-C4' energy: -177.966 flat angles C4'-P-C4' energy: -202.755 flat angles P-C4'-P energy: -139.653 tors. eta vs tors. theta energy: -295.553 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -3122.817676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.817676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.832561 (E_RNA) where: Base-Base interactions energy: -2145.620 where: short stacking energy: -868.237 Base-Backbone interact. energy: -4.748 local terms energy: -974.464770 where: bonds (distance) C4'-P energy: -179.476 bonds (distance) P-C4' energy: -182.177 flat angles C4'-P-C4' energy: -208.674 flat angles P-C4'-P energy: -127.998 tors. eta vs tors. theta energy: -276.141 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -3049.681302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.681302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.286731 (E_RNA) where: Base-Base interactions energy: -2083.425 where: short stacking energy: -861.391 Base-Backbone interact. energy: 0.220 local terms energy: -971.082509 where: bonds (distance) C4'-P energy: -169.528 bonds (distance) P-C4' energy: -170.058 flat angles C4'-P-C4' energy: -198.318 flat angles P-C4'-P energy: -141.366 tors. eta vs tors. theta energy: -291.812 Dist. restrs. and SS energy: 4.605 (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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -3034.770864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.770864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.204244 (E_RNA) where: Base-Base interactions energy: -2087.052 where: short stacking energy: -838.896 Base-Backbone interact. energy: -4.882 local terms energy: -947.270830 where: bonds (distance) C4'-P energy: -169.432 bonds (distance) P-C4' energy: -182.647 flat angles C4'-P-C4' energy: -197.835 flat angles P-C4'-P energy: -121.177 tors. eta vs tors. theta energy: -276.180 Dist. restrs. and SS energy: 4.433 (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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2738.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.419743 (E_RNA) where: Base-Base interactions energy: -1876.110 where: short stacking energy: -782.965 Base-Backbone interact. energy: -3.798 local terms energy: -863.511798 where: bonds (distance) C4'-P energy: -166.019 bonds (distance) P-C4' energy: -163.418 flat angles C4'-P-C4' energy: -190.631 flat angles P-C4'-P energy: -116.126 tors. eta vs tors. theta energy: -227.318 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2533.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.403730 (E_RNA) where: Base-Base interactions energy: -1725.497 where: short stacking energy: -710.759 Base-Backbone interact. energy: 3.052 local terms energy: -819.958638 where: bonds (distance) C4'-P energy: -149.394 bonds (distance) P-C4' energy: -168.037 flat angles C4'-P-C4' energy: -185.117 flat angles P-C4'-P energy: -101.123 tors. eta vs tors. theta energy: -216.287 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2516.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.300883 (E_RNA) where: Base-Base interactions energy: -1713.915 where: short stacking energy: -704.698 Base-Backbone interact. energy: 3.559 local terms energy: -813.944740 where: bonds (distance) C4'-P energy: -156.999 bonds (distance) P-C4' energy: -162.574 flat angles C4'-P-C4' energy: -155.833 flat angles P-C4'-P energy: -115.167 tors. eta vs tors. theta energy: -223.372 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2308.723110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.723110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.822432 (E_RNA) where: Base-Base interactions energy: -1555.780 where: short stacking energy: -633.075 Base-Backbone interact. energy: 1.771 local terms energy: -759.813935 where: bonds (distance) C4'-P energy: -158.559 bonds (distance) P-C4' energy: -153.038 flat angles C4'-P-C4' energy: -158.863 flat angles P-C4'-P energy: -118.530 tors. eta vs tors. theta energy: -170.823 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2173.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.775697 (E_RNA) where: Base-Base interactions energy: -1487.162 where: short stacking energy: -596.818 Base-Backbone interact. energy: -2.786 local terms energy: -701.828026 where: bonds (distance) C4'-P energy: -133.002 bonds (distance) P-C4' energy: -141.600 flat angles C4'-P-C4' energy: -161.223 flat angles P-C4'-P energy: -86.083 tors. eta vs tors. theta energy: -179.919 Dist. restrs. and SS energy: 17.999 (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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1870.313372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.313372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.239418 (E_RNA) where: Base-Base interactions energy: -1298.452 where: short stacking energy: -499.712 Base-Backbone interact. energy: 8.747 local terms energy: -609.534290 where: bonds (distance) C4'-P energy: -134.458 bonds (distance) P-C4' energy: -124.404 flat angles C4'-P-C4' energy: -144.756 flat angles P-C4'-P energy: -85.984 tors. eta vs tors. theta energy: -119.932 Dist. restrs. and SS energy: 28.926 (S_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: 403 Temperature: 0.900000 Total energy: -3308.858360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.858360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3312.809363 (E_RNA) where: Base-Base interactions energy: -2298.837 where: short stacking energy: -934.883 Base-Backbone interact. energy: -5.610 local terms energy: -1008.362370 where: bonds (distance) C4'-P energy: -185.900 bonds (distance) P-C4' energy: -180.497 flat angles C4'-P-C4' energy: -213.624 flat angles P-C4'-P energy: -136.610 tors. eta vs tors. theta energy: -291.731 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -3182.697420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.697420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.643682 (E_RNA) where: Base-Base interactions energy: -2167.308 where: short stacking energy: -901.373 Base-Backbone interact. energy: -9.013 local terms energy: -1010.322870 where: bonds (distance) C4'-P energy: -182.611 bonds (distance) P-C4' energy: -182.848 flat angles C4'-P-C4' energy: -211.913 flat angles P-C4'-P energy: -145.242 tors. eta vs tors. theta energy: -287.709 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -3059.032109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.032109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.416013 (E_RNA) where: Base-Base interactions energy: -2102.429 where: short stacking energy: -870.922 Base-Backbone interact. energy: -2.829 local terms energy: -957.158196 where: bonds (distance) C4'-P energy: -183.582 bonds (distance) P-C4' energy: -179.077 flat angles C4'-P-C4' energy: -192.593 flat angles P-C4'-P energy: -127.138 tors. eta vs tors. theta energy: -274.768 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2958.663207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.663207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.091532 (E_RNA) where: Base-Base interactions energy: -2066.583 where: short stacking energy: -859.727 Base-Backbone interact. energy: 0.760 local terms energy: -898.268389 where: bonds (distance) C4'-P energy: -150.396 bonds (distance) P-C4' energy: -170.809 flat angles C4'-P-C4' energy: -205.438 flat angles P-C4'-P energy: -98.006 tors. eta vs tors. theta energy: -273.621 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2718.550093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.550093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.396250 (E_RNA) where: Base-Base interactions energy: -1833.219 where: short stacking energy: -765.028 Base-Backbone interact. energy: -2.059 local terms energy: -888.117996 where: bonds (distance) C4'-P energy: -164.098 bonds (distance) P-C4' energy: -179.092 flat angles C4'-P-C4' energy: -190.985 flat angles P-C4'-P energy: -126.286 tors. eta vs tors. theta energy: -227.655 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2531.571771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.571771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.484513 (E_RNA) where: Base-Base interactions energy: -1730.322 where: short stacking energy: -725.772 Base-Backbone interact. energy: -4.318 local terms energy: -801.844826 where: bonds (distance) C4'-P energy: -150.794 bonds (distance) P-C4' energy: -154.867 flat angles C4'-P-C4' energy: -176.652 flat angles P-C4'-P energy: -108.582 tors. eta vs tors. theta energy: -210.949 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2452.879850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.345523 (E_RNA) where: Base-Base interactions energy: -1665.948 where: short stacking energy: -690.493 Base-Backbone interact. energy: -2.604 local terms energy: -790.792733 where: bonds (distance) C4'-P energy: -140.022 bonds (distance) P-C4' energy: -163.448 flat angles C4'-P-C4' energy: -161.530 flat angles P-C4'-P energy: -111.536 tors. eta vs tors. theta energy: -214.257 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2349.971758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.971758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.823484 (E_RNA) where: Base-Base interactions energy: -1644.264 where: short stacking energy: -672.879 Base-Backbone interact. energy: -3.624 local terms energy: -706.935718 where: bonds (distance) C4'-P energy: -153.186 bonds (distance) P-C4' energy: -119.794 flat angles C4'-P-C4' energy: -172.217 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -196.764 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2133.982864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.982864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.721861 (E_RNA) where: Base-Base interactions energy: -1478.709 where: short stacking energy: -610.285 Base-Backbone interact. energy: 4.765 local terms energy: -687.777695 where: bonds (distance) C4'-P energy: -138.633 bonds (distance) P-C4' energy: -128.432 flat angles C4'-P-C4' energy: -159.526 flat angles P-C4'-P energy: -93.847 tors. eta vs tors. theta energy: -167.339 Dist. restrs. and SS energy: 27.739 (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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1886.875252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.875252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.464151 (E_RNA) where: Base-Base interactions energy: -1305.175 where: short stacking energy: -504.818 Base-Backbone interact. energy: 2.382 local terms energy: -614.670880 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -157.866 flat angles C4'-P-C4' energy: -142.422 flat angles P-C4'-P energy: -78.952 tors. eta vs tors. theta energy: -128.251 Dist. restrs. and SS energy: 30.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3337.309308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3337.309308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3342.897681 (E_RNA) where: Base-Base interactions energy: -2314.571 where: short stacking energy: -939.609 Base-Backbone interact. energy: -0.544 local terms energy: -1027.781766 where: bonds (distance) C4'-P energy: -187.013 bonds (distance) P-C4' energy: -199.115 flat angles C4'-P-C4' energy: -208.323 flat angles P-C4'-P energy: -140.373 tors. eta vs tors. theta energy: -292.957 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -3131.546060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.546060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.759603 (E_RNA) where: Base-Base interactions energy: -2148.366 where: short stacking energy: -897.372 Base-Backbone interact. energy: -4.016 local terms energy: -982.377883 where: bonds (distance) C4'-P energy: -180.616 bonds (distance) P-C4' energy: -170.360 flat angles C4'-P-C4' energy: -223.217 flat angles P-C4'-P energy: -131.077 tors. eta vs tors. theta energy: -277.108 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -3036.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.605899 (E_RNA) where: Base-Base interactions energy: -2103.170 where: short stacking energy: -846.445 Base-Backbone interact. energy: -0.566 local terms energy: -940.870062 where: bonds (distance) C4'-P energy: -154.124 bonds (distance) P-C4' energy: -174.047 flat angles C4'-P-C4' energy: -197.020 flat angles P-C4'-P energy: -121.545 tors. eta vs tors. theta energy: -294.134 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2949.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.722344 (E_RNA) where: Base-Base interactions energy: -2037.773 where: short stacking energy: -828.216 Base-Backbone interact. energy: -0.111 local terms energy: -915.838276 where: bonds (distance) C4'-P energy: -170.831 bonds (distance) P-C4' energy: -169.416 flat angles C4'-P-C4' energy: -192.580 flat angles P-C4'-P energy: -120.543 tors. eta vs tors. theta energy: -262.467 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2774.295815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.295815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.079371 (E_RNA) where: Base-Base interactions energy: -1873.939 where: short stacking energy: -799.307 Base-Backbone interact. energy: -1.063 local terms energy: -903.077620 where: bonds (distance) C4'-P energy: -174.125 bonds (distance) P-C4' energy: -160.908 flat angles C4'-P-C4' energy: -194.545 flat angles P-C4'-P energy: -132.232 tors. eta vs tors. theta energy: -241.269 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2552.576759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.576759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.619191 (E_RNA) where: Base-Base interactions energy: -1753.045 where: short stacking energy: -725.072 Base-Backbone interact. energy: 6.943 local terms energy: -813.517497 where: bonds (distance) C4'-P energy: -155.518 bonds (distance) P-C4' energy: -155.522 flat angles C4'-P-C4' energy: -178.413 flat angles P-C4'-P energy: -105.284 tors. eta vs tors. theta energy: -218.780 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2404.452179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.452179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.651932 (E_RNA) where: Base-Base interactions energy: -1637.613 where: short stacking energy: -645.781 Base-Backbone interact. energy: 2.702 local terms energy: -774.740998 where: bonds (distance) C4'-P energy: -140.785 bonds (distance) P-C4' energy: -158.983 flat angles C4'-P-C4' energy: -184.037 flat angles P-C4'-P energy: -95.443 tors. eta vs tors. theta energy: -195.494 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2287.119144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.119144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.647521 (E_RNA) where: Base-Base interactions energy: -1594.199 where: short stacking energy: -640.965 Base-Backbone interact. energy: -1.034 local terms energy: -696.414137 where: bonds (distance) C4'-P energy: -135.742 bonds (distance) P-C4' energy: -146.853 flat angles C4'-P-C4' energy: -141.887 flat angles P-C4'-P energy: -83.315 tors. eta vs tors. theta energy: -188.618 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1954.720166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.720166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.020204 (E_RNA) where: Base-Base interactions energy: -1315.027 where: short stacking energy: -538.383 Base-Backbone interact. energy: -4.319 local terms energy: -660.674097 where: bonds (distance) C4'-P energy: -139.923 bonds (distance) P-C4' energy: -137.763 flat angles C4'-P-C4' energy: -146.456 flat angles P-C4'-P energy: -86.960 tors. eta vs tors. theta energy: -149.572 Dist. restrs. and SS energy: 25.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1935.185001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.185001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.066694 (E_RNA) where: Base-Base interactions energy: -1321.936 where: short stacking energy: -496.071 Base-Backbone interact. energy: 0.894 local terms energy: -641.024234 where: bonds (distance) C4'-P energy: -145.962 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -139.794 flat angles P-C4'-P energy: -92.541 tors. eta vs tors. theta energy: -131.726 Dist. restrs. and SS energy: 26.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3282.498706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.498706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.807557 (E_RNA) where: Base-Base interactions energy: -2275.528 where: short stacking energy: -917.648 Base-Backbone interact. energy: -6.369 local terms energy: -1004.910576 where: bonds (distance) C4'-P energy: -187.354 bonds (distance) P-C4' energy: -177.931 flat angles C4'-P-C4' energy: -195.391 flat angles P-C4'-P energy: -152.045 tors. eta vs tors. theta energy: -292.191 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -3160.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.032953 (E_RNA) where: Base-Base interactions energy: -2177.635 where: short stacking energy: -894.581 Base-Backbone interact. energy: -3.482 local terms energy: -982.916239 where: bonds (distance) C4'-P energy: -183.630 bonds (distance) P-C4' energy: -159.255 flat angles C4'-P-C4' energy: -203.437 flat angles P-C4'-P energy: -147.972 tors. eta vs tors. theta energy: -288.623 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -3019.541286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.541286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.902162 (E_RNA) where: Base-Base interactions energy: -2082.289 where: short stacking energy: -885.980 Base-Backbone interact. energy: -2.924 local terms energy: -940.690085 where: bonds (distance) C4'-P energy: -173.140 bonds (distance) P-C4' energy: -178.298 flat angles C4'-P-C4' energy: -190.938 flat angles P-C4'-P energy: -124.343 tors. eta vs tors. theta energy: -273.971 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2963.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.433484 (E_RNA) where: Base-Base interactions energy: -2045.851 where: short stacking energy: -806.834 Base-Backbone interact. energy: 3.353 local terms energy: -924.935200 where: bonds (distance) C4'-P energy: -166.602 bonds (distance) P-C4' energy: -179.739 flat angles C4'-P-C4' energy: -196.379 flat angles P-C4'-P energy: -110.434 tors. eta vs tors. theta energy: -271.782 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2750.934454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.934454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.044199 (E_RNA) where: Base-Base interactions energy: -1916.258 where: short stacking energy: -804.753 Base-Backbone interact. energy: -1.483 local terms energy: -837.303114 where: bonds (distance) C4'-P energy: -136.990 bonds (distance) P-C4' energy: -145.569 flat angles C4'-P-C4' energy: -190.306 flat angles P-C4'-P energy: -104.265 tors. eta vs tors. theta energy: -260.173 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2565.140906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.140906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.539907 (E_RNA) where: Base-Base interactions energy: -1749.307 where: short stacking energy: -732.785 Base-Backbone interact. energy: -0.303 local terms energy: -820.929711 where: bonds (distance) C4'-P energy: -145.596 bonds (distance) P-C4' energy: -149.553 flat angles C4'-P-C4' energy: -181.416 flat angles P-C4'-P energy: -136.118 tors. eta vs tors. theta energy: -208.247 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2436.496066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.496066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.151488 (E_RNA) where: Base-Base interactions energy: -1649.720 where: short stacking energy: -674.443 Base-Backbone interact. energy: -3.417 local terms energy: -789.014949 where: bonds (distance) C4'-P energy: -150.836 bonds (distance) P-C4' energy: -155.074 flat angles C4'-P-C4' energy: -170.631 flat angles P-C4'-P energy: -129.671 tors. eta vs tors. theta energy: -182.803 Dist. restrs. and SS energy: 5.655 (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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2377.927516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.927516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.029834 (E_RNA) where: Base-Base interactions energy: -1602.986 where: short stacking energy: -680.997 Base-Backbone interact. energy: -2.889 local terms energy: -788.154836 where: bonds (distance) C4'-P energy: -160.796 bonds (distance) P-C4' energy: -163.659 flat angles C4'-P-C4' energy: -152.903 flat angles P-C4'-P energy: -102.492 tors. eta vs tors. theta energy: -208.306 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1953.027846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.027846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.869923 (E_RNA) where: Base-Base interactions energy: -1301.258 where: short stacking energy: -535.923 Base-Backbone interact. energy: -2.145 local terms energy: -674.466625 where: bonds (distance) C4'-P energy: -134.409 bonds (distance) P-C4' energy: -158.721 flat angles C4'-P-C4' energy: -135.191 flat angles P-C4'-P energy: -106.764 tors. eta vs tors. theta energy: -139.381 Dist. restrs. and SS energy: 24.842 (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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1996.795121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.697616 (E_RNA) where: Base-Base interactions energy: -1322.931 where: short stacking energy: -537.107 Base-Backbone interact. energy: -2.322 local terms energy: -713.444634 where: bonds (distance) C4'-P energy: -146.371 bonds (distance) P-C4' energy: -147.583 flat angles C4'-P-C4' energy: -171.937 flat angles P-C4'-P energy: -91.199 tors. eta vs tors. theta energy: -156.355 Dist. restrs. and SS energy: 41.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3300.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.647884 (E_RNA) where: Base-Base interactions energy: -2294.485 where: short stacking energy: -939.888 Base-Backbone interact. energy: 1.118 local terms energy: -1012.281002 where: bonds (distance) C4'-P energy: -168.228 bonds (distance) P-C4' energy: -193.471 flat angles C4'-P-C4' energy: -213.042 flat angles P-C4'-P energy: -150.614 tors. eta vs tors. theta energy: -286.927 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -3142.787483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.787483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.419885 (E_RNA) where: Base-Base interactions energy: -2175.388 where: short stacking energy: -875.641 Base-Backbone interact. energy: -4.450 local terms energy: -967.581979 where: bonds (distance) C4'-P energy: -167.745 bonds (distance) P-C4' energy: -185.079 flat angles C4'-P-C4' energy: -193.557 flat angles P-C4'-P energy: -139.605 tors. eta vs tors. theta energy: -281.596 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -3064.284281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.284281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.882844 (E_RNA) where: Base-Base interactions energy: -2119.562 where: short stacking energy: -864.673 Base-Backbone interact. energy: -1.882 local terms energy: -947.438639 where: bonds (distance) C4'-P energy: -178.598 bonds (distance) P-C4' energy: -168.962 flat angles C4'-P-C4' energy: -208.427 flat angles P-C4'-P energy: -112.027 tors. eta vs tors. theta energy: -279.426 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -3003.489481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.489481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.692746 (E_RNA) where: Base-Base interactions energy: -2089.920 where: short stacking energy: -821.340 Base-Backbone interact. energy: 0.643 local terms energy: -917.416466 where: bonds (distance) C4'-P energy: -166.459 bonds (distance) P-C4' energy: -153.056 flat angles C4'-P-C4' energy: -190.717 flat angles P-C4'-P energy: -135.738 tors. eta vs tors. theta energy: -271.447 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2740.777348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.777348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.556293 (E_RNA) where: Base-Base interactions energy: -1883.009 where: short stacking energy: -771.397 Base-Backbone interact. energy: 3.235 local terms energy: -864.781786 where: bonds (distance) C4'-P energy: -172.519 bonds (distance) P-C4' energy: -153.690 flat angles C4'-P-C4' energy: -188.323 flat angles P-C4'-P energy: -114.723 tors. eta vs tors. theta energy: -235.526 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2616.299402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.299402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.789270 (E_RNA) where: Base-Base interactions energy: -1798.760 where: short stacking energy: -720.767 Base-Backbone interact. energy: -2.320 local terms energy: -818.708324 where: bonds (distance) C4'-P energy: -146.040 bonds (distance) P-C4' energy: -152.290 flat angles C4'-P-C4' energy: -174.355 flat angles P-C4'-P energy: -125.946 tors. eta vs tors. theta energy: -220.077 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2423.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.221727 (E_RNA) where: Base-Base interactions energy: -1627.079 where: short stacking energy: -651.167 Base-Backbone interact. energy: -0.015 local terms energy: -803.128505 where: bonds (distance) C4'-P energy: -153.783 bonds (distance) P-C4' energy: -154.974 flat angles C4'-P-C4' energy: -179.687 flat angles P-C4'-P energy: -122.132 tors. eta vs tors. theta energy: -192.553 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2363.231225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.231225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.577852 (E_RNA) where: Base-Base interactions energy: -1611.351 where: short stacking energy: -638.156 Base-Backbone interact. energy: -0.013 local terms energy: -759.214056 where: bonds (distance) C4'-P energy: -128.786 bonds (distance) P-C4' energy: -150.341 flat angles C4'-P-C4' energy: -182.147 flat angles P-C4'-P energy: -114.189 tors. eta vs tors. theta energy: -183.751 Dist. restrs. and SS energy: 7.347 (S_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: 406 Temperature: 1.300000 Total energy: -2071.964826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.964826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.855272 (E_RNA) where: Base-Base interactions energy: -1404.529 where: short stacking energy: -545.546 Base-Backbone interact. energy: 5.733 local terms energy: -692.058972 where: bonds (distance) C4'-P energy: -149.204 bonds (distance) P-C4' energy: -157.504 flat angles C4'-P-C4' energy: -145.743 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -153.650 Dist. restrs. and SS energy: 18.890 (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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1889.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.593133 (E_RNA) where: Base-Base interactions energy: -1302.130 where: short stacking energy: -550.368 Base-Backbone interact. energy: -3.257 local terms energy: -613.205470 where: bonds (distance) C4'-P energy: -137.506 bonds (distance) P-C4' energy: -117.797 flat angles C4'-P-C4' energy: -147.924 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -125.162 Dist. restrs. and SS energy: 29.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3325.672686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3325.672686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3331.800554 (E_RNA) where: Base-Base interactions energy: -2319.833 where: short stacking energy: -940.037 Base-Backbone interact. energy: -4.725 local terms energy: -1007.242915 where: bonds (distance) C4'-P energy: -183.965 bonds (distance) P-C4' energy: -188.563 flat angles C4'-P-C4' energy: -206.263 flat angles P-C4'-P energy: -130.945 tors. eta vs tors. theta energy: -297.508 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -3178.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.803525 (E_RNA) where: Base-Base interactions energy: -2203.778 where: short stacking energy: -912.370 Base-Backbone interact. energy: -0.579 local terms energy: -977.446898 where: bonds (distance) C4'-P energy: -159.500 bonds (distance) P-C4' energy: -182.767 flat angles C4'-P-C4' energy: -211.725 flat angles P-C4'-P energy: -146.065 tors. eta vs tors. theta energy: -277.390 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -3062.423122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.423122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.608455 (E_RNA) where: Base-Base interactions energy: -2098.268 where: short stacking energy: -867.208 Base-Backbone interact. energy: 2.486 local terms energy: -970.826709 where: bonds (distance) C4'-P energy: -177.762 bonds (distance) P-C4' energy: -191.769 flat angles C4'-P-C4' energy: -200.654 flat angles P-C4'-P energy: -119.909 tors. eta vs tors. theta energy: -280.732 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2999.623649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.623649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.651884 (E_RNA) where: Base-Base interactions energy: -2079.479 where: short stacking energy: -850.269 Base-Backbone interact. energy: -5.523 local terms energy: -920.649639 where: bonds (distance) C4'-P energy: -167.893 bonds (distance) P-C4' energy: -159.906 flat angles C4'-P-C4' energy: -200.564 flat angles P-C4'-P energy: -123.212 tors. eta vs tors. theta energy: -269.075 Dist. restrs. and SS energy: 6.028 (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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2734.959120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.959120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.776056 (E_RNA) where: Base-Base interactions energy: -1855.956 where: short stacking energy: -775.631 Base-Backbone interact. energy: 2.907 local terms energy: -886.727406 where: bonds (distance) C4'-P energy: -156.416 bonds (distance) P-C4' energy: -171.802 flat angles C4'-P-C4' energy: -194.057 flat angles P-C4'-P energy: -116.641 tors. eta vs tors. theta energy: -247.812 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2584.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.220736 (E_RNA) where: Base-Base interactions energy: -1758.314 where: short stacking energy: -739.332 Base-Backbone interact. energy: -0.674 local terms energy: -833.232915 where: bonds (distance) C4'-P energy: -139.310 bonds (distance) P-C4' energy: -162.615 flat angles C4'-P-C4' energy: -183.082 flat angles P-C4'-P energy: -119.475 tors. eta vs tors. theta energy: -228.750 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2399.843122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.843122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.372979 (E_RNA) where: Base-Base interactions energy: -1640.775 where: short stacking energy: -697.229 Base-Backbone interact. energy: -0.564 local terms energy: -772.034078 where: bonds (distance) C4'-P energy: -138.661 bonds (distance) P-C4' energy: -152.316 flat angles C4'-P-C4' energy: -168.833 flat angles P-C4'-P energy: -94.312 tors. eta vs tors. theta energy: -217.911 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2320.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.911375 (E_RNA) where: Base-Base interactions energy: -1580.685 where: short stacking energy: -635.397 Base-Backbone interact. energy: -1.259 local terms energy: -744.967811 where: bonds (distance) C4'-P energy: -149.595 bonds (distance) P-C4' energy: -159.826 flat angles C4'-P-C4' energy: -170.892 flat angles P-C4'-P energy: -86.936 tors. eta vs tors. theta energy: -177.718 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2064.702018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.702018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.314967 (E_RNA) where: Base-Base interactions energy: -1383.787 where: short stacking energy: -566.262 Base-Backbone interact. energy: 2.649 local terms energy: -704.176779 where: bonds (distance) C4'-P energy: -113.756 bonds (distance) P-C4' energy: -177.554 flat angles C4'-P-C4' energy: -158.251 flat angles P-C4'-P energy: -101.672 tors. eta vs tors. theta energy: -152.942 Dist. restrs. and SS energy: 20.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1836.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.883169 (E_RNA) where: Base-Base interactions energy: -1276.730 where: short stacking energy: -511.420 Base-Backbone interact. energy: 7.339 local terms energy: -608.492200 where: bonds (distance) C4'-P energy: -131.881 bonds (distance) P-C4' energy: -142.613 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -127.417 Dist. restrs. and SS energy: 41.173 (S_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: 408 Temperature: 0.900000 Total energy: -3294.381124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.317928 (E_RNA) where: Base-Base interactions energy: -2289.047 where: short stacking energy: -932.862 Base-Backbone interact. energy: -1.506 local terms energy: -1009.765070 where: bonds (distance) C4'-P energy: -186.716 bonds (distance) P-C4' energy: -177.753 flat angles C4'-P-C4' energy: -210.839 flat angles P-C4'-P energy: -139.557 tors. eta vs tors. theta energy: -294.900 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -3143.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.866198 (E_RNA) where: Base-Base interactions energy: -2164.026 where: short stacking energy: -898.105 Base-Backbone interact. energy: 4.117 local terms energy: -987.957126 where: bonds (distance) C4'-P energy: -171.683 bonds (distance) P-C4' energy: -180.854 flat angles C4'-P-C4' energy: -206.297 flat angles P-C4'-P energy: -143.914 tors. eta vs tors. theta energy: -285.209 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -3031.153326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.153326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.043078 (E_RNA) where: Base-Base interactions energy: -2082.558 where: short stacking energy: -865.013 Base-Backbone interact. energy: -2.674 local terms energy: -949.810928 where: bonds (distance) C4'-P energy: -148.736 bonds (distance) P-C4' energy: -180.541 flat angles C4'-P-C4' energy: -212.997 flat angles P-C4'-P energy: -130.767 tors. eta vs tors. theta energy: -276.770 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -3011.682463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.682463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.501288 (E_RNA) where: Base-Base interactions energy: -2075.404 where: short stacking energy: -842.016 Base-Backbone interact. energy: -2.958 local terms energy: -936.138957 where: bonds (distance) C4'-P energy: -146.270 bonds (distance) P-C4' energy: -162.374 flat angles C4'-P-C4' energy: -208.587 flat angles P-C4'-P energy: -144.946 tors. eta vs tors. theta energy: -273.962 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2770.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.272458 (E_RNA) where: Base-Base interactions energy: -1888.403 where: short stacking energy: -757.347 Base-Backbone interact. energy: -1.116 local terms energy: -890.752820 where: bonds (distance) C4'-P energy: -145.962 bonds (distance) P-C4' energy: -196.861 flat angles C4'-P-C4' energy: -172.369 flat angles P-C4'-P energy: -140.246 tors. eta vs tors. theta energy: -235.314 Dist. restrs. and SS energy: 9.394 (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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2630.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.994133 (E_RNA) where: Base-Base interactions energy: -1794.324 where: short stacking energy: -734.026 Base-Backbone interact. energy: -2.365 local terms energy: -837.305360 where: bonds (distance) C4'-P energy: -152.425 bonds (distance) P-C4' energy: -163.776 flat angles C4'-P-C4' energy: -185.407 flat angles P-C4'-P energy: -124.505 tors. eta vs tors. theta energy: -211.193 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2419.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.118224 (E_RNA) where: Base-Base interactions energy: -1656.875 where: short stacking energy: -682.044 Base-Backbone interact. energy: -2.930 local terms energy: -770.313432 where: bonds (distance) C4'-P energy: -147.171 bonds (distance) P-C4' energy: -149.611 flat angles C4'-P-C4' energy: -158.344 flat angles P-C4'-P energy: -114.563 tors. eta vs tors. theta energy: -200.624 Dist. restrs. and SS energy: 11.032 (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: 408 Temperature: 1.250000 Total energy: -2270.670898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.670898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.703989 (E_RNA) where: Base-Base interactions energy: -1513.497 where: short stacking energy: -625.469 Base-Backbone interact. energy: 1.228 local terms energy: -769.434584 where: bonds (distance) C4'-P energy: -157.534 bonds (distance) P-C4' energy: -164.795 flat angles C4'-P-C4' energy: -171.038 flat angles P-C4'-P energy: -93.107 tors. eta vs tors. theta energy: -182.962 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2052.451702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.451702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.675339 (E_RNA) where: Base-Base interactions energy: -1385.834 where: short stacking energy: -562.687 Base-Backbone interact. energy: -2.717 local terms energy: -699.124746 where: bonds (distance) C4'-P energy: -150.080 bonds (distance) P-C4' energy: -151.276 flat angles C4'-P-C4' energy: -140.484 flat angles P-C4'-P energy: -100.589 tors. eta vs tors. theta energy: -156.695 Dist. restrs. and SS energy: 35.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1970.946523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.946523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.775466 (E_RNA) where: Base-Base interactions energy: -1354.599 where: short stacking energy: -567.035 Base-Backbone interact. energy: -3.420 local terms energy: -636.756561 where: bonds (distance) C4'-P energy: -120.940 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -132.987 flat angles P-C4'-P energy: -93.279 tors. eta vs tors. theta energy: -163.253 Dist. restrs. and SS energy: 23.829 (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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -3313.435071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.759091 (E_RNA) where: Base-Base interactions energy: -2300.292 where: short stacking energy: -934.798 Base-Backbone interact. energy: -5.220 local terms energy: -1014.247151 where: bonds (distance) C4'-P energy: -177.405 bonds (distance) P-C4' energy: -190.554 flat angles C4'-P-C4' energy: -204.754 flat angles P-C4'-P energy: -140.110 tors. eta vs tors. theta energy: -301.424 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -3151.561801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.561801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.316310 (E_RNA) where: Base-Base interactions energy: -2181.224 where: short stacking energy: -888.875 Base-Backbone interact. energy: -3.629 local terms energy: -970.463187 where: bonds (distance) C4'-P energy: -171.896 bonds (distance) P-C4' energy: -171.002 flat angles C4'-P-C4' energy: -191.655 flat angles P-C4'-P energy: -144.962 tors. eta vs tors. theta energy: -290.949 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -3056.223818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.223818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.287340 (E_RNA) where: Base-Base interactions energy: -2106.365 where: short stacking energy: -866.827 Base-Backbone interact. energy: -4.073 local terms energy: -949.849302 where: bonds (distance) C4'-P energy: -164.568 bonds (distance) P-C4' energy: -162.850 flat angles C4'-P-C4' energy: -216.449 flat angles P-C4'-P energy: -137.330 tors. eta vs tors. theta energy: -268.651 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -3001.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.186219 (E_RNA) where: Base-Base interactions energy: -2092.210 where: short stacking energy: -837.757 Base-Backbone interact. energy: -2.791 local terms energy: -912.185382 where: bonds (distance) C4'-P energy: -168.088 bonds (distance) P-C4' energy: -154.241 flat angles C4'-P-C4' energy: -206.970 flat angles P-C4'-P energy: -112.764 tors. eta vs tors. theta energy: -270.123 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2763.205215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.205215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.908128 (E_RNA) where: Base-Base interactions energy: -1925.602 where: short stacking energy: -791.194 Base-Backbone interact. energy: -0.733 local terms energy: -842.572553 where: bonds (distance) C4'-P energy: -135.003 bonds (distance) P-C4' energy: -169.888 flat angles C4'-P-C4' energy: -177.974 flat angles P-C4'-P energy: -123.989 tors. eta vs tors. theta energy: -235.719 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2604.828439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.828439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.524344 (E_RNA) where: Base-Base interactions energy: -1756.081 where: short stacking energy: -720.711 Base-Backbone interact. energy: 3.580 local terms energy: -858.023042 where: bonds (distance) C4'-P energy: -156.298 bonds (distance) P-C4' energy: -162.840 flat angles C4'-P-C4' energy: -182.607 flat angles P-C4'-P energy: -131.352 tors. eta vs tors. theta energy: -224.927 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2405.206955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.206955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.125421 (E_RNA) where: Base-Base interactions energy: -1651.973 where: short stacking energy: -691.822 Base-Backbone interact. energy: 2.631 local terms energy: -763.782939 where: bonds (distance) C4'-P energy: -132.154 bonds (distance) P-C4' energy: -142.716 flat angles C4'-P-C4' energy: -178.072 flat angles P-C4'-P energy: -113.743 tors. eta vs tors. theta energy: -197.098 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2274.766551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.766551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.517831 (E_RNA) where: Base-Base interactions energy: -1549.292 where: short stacking energy: -618.666 Base-Backbone interact. energy: -1.882 local terms energy: -729.344274 where: bonds (distance) C4'-P energy: -141.753 bonds (distance) P-C4' energy: -160.992 flat angles C4'-P-C4' energy: -150.249 flat angles P-C4'-P energy: -110.861 tors. eta vs tors. theta energy: -165.489 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2128.691943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.691943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.970989 (E_RNA) where: Base-Base interactions energy: -1439.092 where: short stacking energy: -595.058 Base-Backbone interact. energy: -1.172 local terms energy: -716.706786 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -141.875 flat angles C4'-P-C4' energy: -171.585 flat angles P-C4'-P energy: -103.953 tors. eta vs tors. theta energy: -180.237 Dist. restrs. and SS energy: 28.279 (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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1904.166581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.118957 (E_RNA) where: Base-Base interactions energy: -1295.187 where: short stacking energy: -522.055 Base-Backbone interact. energy: 2.762 local terms energy: -644.694386 where: bonds (distance) C4'-P energy: -129.860 bonds (distance) P-C4' energy: -143.664 flat angles C4'-P-C4' energy: -137.696 flat angles P-C4'-P energy: -88.565 tors. eta vs tors. theta energy: -144.909 Dist. restrs. and SS energy: 32.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -3302.984237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.984237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3306.262530 (E_RNA) where: Base-Base interactions energy: -2302.695 where: short stacking energy: -941.300 Base-Backbone interact. energy: 1.141 local terms energy: -1004.708982 where: bonds (distance) C4'-P energy: -191.386 bonds (distance) P-C4' energy: -162.686 flat angles C4'-P-C4' energy: -208.592 flat angles P-C4'-P energy: -143.997 tors. eta vs tors. theta energy: -298.047 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -3157.461675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.461675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.377964 (E_RNA) where: Base-Base interactions energy: -2181.686 where: short stacking energy: -907.945 Base-Backbone interact. energy: -2.833 local terms energy: -974.859123 where: bonds (distance) C4'-P energy: -178.900 bonds (distance) P-C4' energy: -193.514 flat angles C4'-P-C4' energy: -197.287 flat angles P-C4'-P energy: -128.524 tors. eta vs tors. theta energy: -276.633 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -3035.688350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.688350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.462510 (E_RNA) where: Base-Base interactions energy: -2081.749 where: short stacking energy: -855.403 Base-Backbone interact. energy: 5.899 local terms energy: -963.612190 where: bonds (distance) C4'-P energy: -172.799 bonds (distance) P-C4' energy: -175.677 flat angles C4'-P-C4' energy: -198.279 flat angles P-C4'-P energy: -145.916 tors. eta vs tors. theta energy: -270.942 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2974.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.348018 (E_RNA) where: Base-Base interactions energy: -2075.772 where: short stacking energy: -824.111 Base-Backbone interact. energy: 2.283 local terms energy: -904.858910 where: bonds (distance) C4'-P energy: -163.261 bonds (distance) P-C4' energy: -163.733 flat angles C4'-P-C4' energy: -203.217 flat angles P-C4'-P energy: -111.189 tors. eta vs tors. theta energy: -263.459 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2779.768150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.768150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.696296 (E_RNA) where: Base-Base interactions energy: -1907.975 where: short stacking energy: -766.665 Base-Backbone interact. energy: 1.096 local terms energy: -876.817757 where: bonds (distance) C4'-P energy: -180.181 bonds (distance) P-C4' energy: -175.075 flat angles C4'-P-C4' energy: -185.292 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -237.135 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2549.590692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.590692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.921071 (E_RNA) where: Base-Base interactions energy: -1725.645 where: short stacking energy: -686.574 Base-Backbone interact. energy: -2.012 local terms energy: -827.263408 where: bonds (distance) C4'-P energy: -176.010 bonds (distance) P-C4' energy: -152.096 flat angles C4'-P-C4' energy: -169.802 flat angles P-C4'-P energy: -105.912 tors. eta vs tors. theta energy: -223.444 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2433.870437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.870437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.736979 (E_RNA) where: Base-Base interactions energy: -1633.221 where: short stacking energy: -662.421 Base-Backbone interact. energy: 2.233 local terms energy: -805.749290 where: bonds (distance) C4'-P energy: -158.399 bonds (distance) P-C4' energy: -162.298 flat angles C4'-P-C4' energy: -153.365 flat angles P-C4'-P energy: -115.506 tors. eta vs tors. theta energy: -216.181 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2276.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.788812 (E_RNA) where: Base-Base interactions energy: -1546.403 where: short stacking energy: -621.043 Base-Backbone interact. energy: -2.245 local terms energy: -735.141148 where: bonds (distance) C4'-P energy: -147.149 bonds (distance) P-C4' energy: -157.912 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -95.934 tors. eta vs tors. theta energy: -174.422 Dist. restrs. and SS energy: 6.932 (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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2081.989040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.989040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.894826 (E_RNA) where: Base-Base interactions energy: -1425.793 where: short stacking energy: -571.845 Base-Backbone interact. energy: -2.316 local terms energy: -674.785926 where: bonds (distance) C4'-P energy: -146.387 bonds (distance) P-C4' energy: -139.543 flat angles C4'-P-C4' energy: -161.432 flat angles P-C4'-P energy: -64.557 tors. eta vs tors. theta energy: -162.867 Dist. restrs. and SS energy: 20.906 (S_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: 410 Temperature: 1.350000 Total energy: -1889.265930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.265930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.164212 (E_RNA) where: Base-Base interactions energy: -1317.119 where: short stacking energy: -504.969 Base-Backbone interact. energy: -1.336 local terms energy: -597.709548 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -133.999 flat angles C4'-P-C4' energy: -105.489 flat angles P-C4'-P energy: -74.410 tors. eta vs tors. theta energy: -147.813 Dist. restrs. and SS energy: 26.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3313.056378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.056378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3317.517673 (E_RNA) where: Base-Base interactions energy: -2258.310 where: short stacking energy: -915.325 Base-Backbone interact. energy: -3.804 local terms energy: -1055.403874 where: bonds (distance) C4'-P energy: -186.241 bonds (distance) P-C4' energy: -191.803 flat angles C4'-P-C4' energy: -216.247 flat angles P-C4'-P energy: -152.679 tors. eta vs tors. theta energy: -308.434 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -3128.331942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.455388 (E_RNA) where: Base-Base interactions energy: -2184.241 where: short stacking energy: -868.832 Base-Backbone interact. energy: -4.963 local terms energy: -942.250727 where: bonds (distance) C4'-P energy: -172.844 bonds (distance) P-C4' energy: -172.191 flat angles C4'-P-C4' energy: -189.760 flat angles P-C4'-P energy: -138.834 tors. eta vs tors. theta energy: -268.621 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -3038.081594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.081594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.985330 (E_RNA) where: Base-Base interactions energy: -2091.493 where: short stacking energy: -844.027 Base-Backbone interact. energy: 1.747 local terms energy: -952.239919 where: bonds (distance) C4'-P energy: -168.433 bonds (distance) P-C4' energy: -166.992 flat angles C4'-P-C4' energy: -197.534 flat angles P-C4'-P energy: -133.453 tors. eta vs tors. theta energy: -285.828 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -3017.954872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.954872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.127657 (E_RNA) where: Base-Base interactions energy: -2110.604 where: short stacking energy: -830.250 Base-Backbone interact. energy: -2.639 local terms energy: -907.885302 where: bonds (distance) C4'-P energy: -161.331 bonds (distance) P-C4' energy: -173.540 flat angles C4'-P-C4' energy: -179.625 flat angles P-C4'-P energy: -132.572 tors. eta vs tors. theta energy: -260.818 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2775.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.731509 (E_RNA) where: Base-Base interactions energy: -1906.678 where: short stacking energy: -780.046 Base-Backbone interact. energy: -2.074 local terms energy: -869.979720 where: bonds (distance) C4'-P energy: -154.713 bonds (distance) P-C4' energy: -153.889 flat angles C4'-P-C4' energy: -188.475 flat angles P-C4'-P energy: -129.254 tors. eta vs tors. theta energy: -243.649 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2555.623702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.623702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.915928 (E_RNA) where: Base-Base interactions energy: -1707.187 where: short stacking energy: -713.138 Base-Backbone interact. energy: -2.673 local terms energy: -852.055466 where: bonds (distance) C4'-P energy: -144.703 bonds (distance) P-C4' energy: -175.861 flat angles C4'-P-C4' energy: -177.194 flat angles P-C4'-P energy: -113.652 tors. eta vs tors. theta energy: -240.646 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2516.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.372161 (E_RNA) where: Base-Base interactions energy: -1750.465 where: short stacking energy: -701.896 Base-Backbone interact. energy: 1.083 local terms energy: -775.989991 where: bonds (distance) C4'-P energy: -144.575 bonds (distance) P-C4' energy: -139.668 flat angles C4'-P-C4' energy: -187.134 flat angles P-C4'-P energy: -90.192 tors. eta vs tors. theta energy: -214.421 Dist. restrs. and SS energy: 8.846 (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: 411 Temperature: 1.250000 Total energy: -2361.349412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.349412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.622439 (E_RNA) where: Base-Base interactions energy: -1614.359 where: short stacking energy: -654.598 Base-Backbone interact. energy: 1.647 local terms energy: -765.910268 where: bonds (distance) C4'-P energy: -143.925 bonds (distance) P-C4' energy: -149.810 flat angles C4'-P-C4' energy: -175.897 flat angles P-C4'-P energy: -115.596 tors. eta vs tors. theta energy: -180.682 Dist. restrs. and SS energy: 17.273 (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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2061.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.463515 (E_RNA) where: Base-Base interactions energy: -1454.971 where: short stacking energy: -596.603 Base-Backbone interact. energy: 2.536 local terms energy: -632.028998 where: bonds (distance) C4'-P energy: -123.710 bonds (distance) P-C4' energy: -115.418 flat angles C4'-P-C4' energy: -140.934 flat angles P-C4'-P energy: -91.731 tors. eta vs tors. theta energy: -160.236 Dist. restrs. and SS energy: 23.334 (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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1927.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.756687 (E_RNA) where: Base-Base interactions energy: -1316.437 where: short stacking energy: -505.809 Base-Backbone interact. energy: 5.800 local terms energy: -647.119597 where: bonds (distance) C4'-P energy: -146.141 bonds (distance) P-C4' energy: -161.457 flat angles C4'-P-C4' energy: -123.762 flat angles P-C4'-P energy: -77.708 tors. eta vs tors. theta energy: -138.051 Dist. restrs. and SS energy: 30.075 (S_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: 412 Temperature: 0.900000 Total energy: -3298.635540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.635540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.967756 (E_RNA) where: Base-Base interactions energy: -2309.280 where: short stacking energy: -955.443 Base-Backbone interact. energy: -5.968 local terms energy: -985.719419 where: bonds (distance) C4'-P energy: -173.007 bonds (distance) P-C4' energy: -172.415 flat angles C4'-P-C4' energy: -200.460 flat angles P-C4'-P energy: -141.490 tors. eta vs tors. theta energy: -298.348 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -3129.950591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.950591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.471196 (E_RNA) where: Base-Base interactions energy: -2136.843 where: short stacking energy: -880.430 Base-Backbone interact. energy: -1.937 local terms energy: -995.690388 where: bonds (distance) C4'-P energy: -177.346 bonds (distance) P-C4' energy: -188.002 flat angles C4'-P-C4' energy: -208.849 flat angles P-C4'-P energy: -129.212 tors. eta vs tors. theta energy: -292.280 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -3052.534915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.534915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.441792 (E_RNA) where: Base-Base interactions energy: -2151.029 where: short stacking energy: -865.853 Base-Backbone interact. energy: -1.244 local terms energy: -904.169272 where: bonds (distance) C4'-P energy: -147.612 bonds (distance) P-C4' energy: -157.569 flat angles C4'-P-C4' energy: -200.027 flat angles P-C4'-P energy: -122.324 tors. eta vs tors. theta energy: -276.637 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -3011.237084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.237084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.187550 (E_RNA) where: Base-Base interactions energy: -2073.313 where: short stacking energy: -808.797 Base-Backbone interact. energy: -1.537 local terms energy: -941.337859 where: bonds (distance) C4'-P energy: -167.681 bonds (distance) P-C4' energy: -177.490 flat angles C4'-P-C4' energy: -195.086 flat angles P-C4'-P energy: -137.406 tors. eta vs tors. theta energy: -263.675 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2754.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.780404 (E_RNA) where: Base-Base interactions energy: -1884.999 where: short stacking energy: -769.539 Base-Backbone interact. energy: -4.138 local terms energy: -872.643135 where: bonds (distance) C4'-P energy: -164.017 bonds (distance) P-C4' energy: -163.921 flat angles C4'-P-C4' energy: -195.073 flat angles P-C4'-P energy: -111.781 tors. eta vs tors. theta energy: -237.851 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2565.964145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.964145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.540309 (E_RNA) where: Base-Base interactions energy: -1750.162 where: short stacking energy: -718.761 Base-Backbone interact. energy: -3.058 local terms energy: -815.320523 where: bonds (distance) C4'-P energy: -151.132 bonds (distance) P-C4' energy: -130.463 flat angles C4'-P-C4' energy: -190.529 flat angles P-C4'-P energy: -127.226 tors. eta vs tors. theta energy: -215.972 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2437.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.861812 (E_RNA) where: Base-Base interactions energy: -1657.007 where: short stacking energy: -674.342 Base-Backbone interact. energy: -4.791 local terms energy: -784.064042 where: bonds (distance) C4'-P energy: -131.525 bonds (distance) P-C4' energy: -152.328 flat angles C4'-P-C4' energy: -175.490 flat angles P-C4'-P energy: -126.682 tors. eta vs tors. theta energy: -198.038 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2259.784470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.784470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.252200 (E_RNA) where: Base-Base interactions energy: -1522.120 where: short stacking energy: -603.811 Base-Backbone interact. energy: 1.702 local terms energy: -745.834702 where: bonds (distance) C4'-P energy: -125.412 bonds (distance) P-C4' energy: -146.727 flat angles C4'-P-C4' energy: -182.831 flat angles P-C4'-P energy: -119.859 tors. eta vs tors. theta energy: -171.006 Dist. restrs. and SS energy: 6.468 (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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1979.290386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.290386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.516764 (E_RNA) where: Base-Base interactions energy: -1334.854 where: short stacking energy: -533.564 Base-Backbone interact. energy: 6.821 local terms energy: -673.484386 where: bonds (distance) C4'-P energy: -125.305 bonds (distance) P-C4' energy: -162.114 flat angles C4'-P-C4' energy: -144.981 flat angles P-C4'-P energy: -100.588 tors. eta vs tors. theta energy: -140.495 Dist. restrs. and SS energy: 22.226 (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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1893.711117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.711117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.814267 (E_RNA) where: Base-Base interactions energy: -1315.755 where: short stacking energy: -543.574 Base-Backbone interact. energy: 5.530 local terms energy: -616.589202 where: bonds (distance) C4'-P energy: -133.796 bonds (distance) P-C4' energy: -119.469 flat angles C4'-P-C4' energy: -155.972 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -119.201 Dist. restrs. and SS energy: 33.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -3311.173000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.173000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3315.064633 (E_RNA) where: Base-Base interactions energy: -2325.010 where: short stacking energy: -950.750 Base-Backbone interact. energy: -2.781 local terms energy: -987.273544 where: bonds (distance) C4'-P energy: -182.870 bonds (distance) P-C4' energy: -165.314 flat angles C4'-P-C4' energy: -207.650 flat angles P-C4'-P energy: -133.478 tors. eta vs tors. theta energy: -297.962 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -3157.475973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.475973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.242940 (E_RNA) where: Base-Base interactions energy: -2192.561 where: short stacking energy: -908.722 Base-Backbone interact. energy: -1.071 local terms energy: -966.610871 where: bonds (distance) C4'-P energy: -167.669 bonds (distance) P-C4' energy: -187.123 flat angles C4'-P-C4' energy: -200.354 flat angles P-C4'-P energy: -130.165 tors. eta vs tors. theta energy: -281.300 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -3062.473772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.473772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.969062 (E_RNA) where: Base-Base interactions energy: -2119.103 where: short stacking energy: -872.905 Base-Backbone interact. energy: -0.010 local terms energy: -946.855930 where: bonds (distance) C4'-P energy: -160.646 bonds (distance) P-C4' energy: -172.519 flat angles C4'-P-C4' energy: -198.661 flat angles P-C4'-P energy: -130.521 tors. eta vs tors. theta energy: -284.509 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2985.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.418983 (E_RNA) where: Base-Base interactions energy: -2070.433 where: short stacking energy: -823.011 Base-Backbone interact. energy: -2.449 local terms energy: -916.536976 where: bonds (distance) C4'-P energy: -157.803 bonds (distance) P-C4' energy: -167.540 flat angles C4'-P-C4' energy: -201.703 flat angles P-C4'-P energy: -126.046 tors. eta vs tors. theta energy: -263.444 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2762.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.842910 (E_RNA) where: Base-Base interactions energy: -1871.896 where: short stacking energy: -778.417 Base-Backbone interact. energy: -0.451 local terms energy: -898.495052 where: bonds (distance) C4'-P energy: -155.474 bonds (distance) P-C4' energy: -179.723 flat angles C4'-P-C4' energy: -189.145 flat angles P-C4'-P energy: -142.398 tors. eta vs tors. theta energy: -231.756 Dist. restrs. and SS energy: 7.915 (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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2605.815136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.815136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.675711 (E_RNA) where: Base-Base interactions energy: -1790.092 where: short stacking energy: -712.182 Base-Backbone interact. energy: -2.302 local terms energy: -819.282248 where: bonds (distance) C4'-P energy: -155.740 bonds (distance) P-C4' energy: -140.253 flat angles C4'-P-C4' energy: -187.713 flat angles P-C4'-P energy: -125.505 tors. eta vs tors. theta energy: -210.071 Dist. restrs. and SS energy: 5.861 (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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2487.987167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.987167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.119130 (E_RNA) where: Base-Base interactions energy: -1708.737 where: short stacking energy: -713.241 Base-Backbone interact. energy: -3.494 local terms energy: -780.888301 where: bonds (distance) C4'-P energy: -134.849 bonds (distance) P-C4' energy: -158.954 flat angles C4'-P-C4' energy: -179.620 flat angles P-C4'-P energy: -99.775 tors. eta vs tors. theta energy: -207.690 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2277.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.944927 (E_RNA) where: Base-Base interactions energy: -1561.667 where: short stacking energy: -640.726 Base-Backbone interact. energy: -1.439 local terms energy: -720.838994 where: bonds (distance) C4'-P energy: -148.929 bonds (distance) P-C4' energy: -152.183 flat angles C4'-P-C4' energy: -141.231 flat angles P-C4'-P energy: -103.056 tors. eta vs tors. theta energy: -175.441 Dist. restrs. and SS energy: 6.371 (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: 413 Temperature: 1.300000 Total energy: -1994.974455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.974455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.908113 (E_RNA) where: Base-Base interactions energy: -1358.640 where: short stacking energy: -519.202 Base-Backbone interact. energy: 1.219 local terms energy: -650.487548 where: bonds (distance) C4'-P energy: -142.402 bonds (distance) P-C4' energy: -134.352 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -76.246 tors. eta vs tors. theta energy: -149.170 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1853.398752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.398752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.076556 (E_RNA) where: Base-Base interactions energy: -1284.674 where: short stacking energy: -530.634 Base-Backbone interact. energy: -1.660 local terms energy: -592.742574 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -124.210 flat angles C4'-P-C4' energy: -132.986 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -143.459 Dist. restrs. and SS energy: 25.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3271.516608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.516608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.247256 (E_RNA) where: Base-Base interactions energy: -2246.945 where: short stacking energy: -924.971 Base-Backbone interact. energy: -2.921 local terms energy: -1027.380925 where: bonds (distance) C4'-P energy: -169.120 bonds (distance) P-C4' energy: -195.072 flat angles C4'-P-C4' energy: -211.835 flat angles P-C4'-P energy: -157.724 tors. eta vs tors. theta energy: -293.630 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. 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: -3179.774437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.774437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.092129 (E_RNA) where: Base-Base interactions energy: -2193.885 where: short stacking energy: -891.360 Base-Backbone interact. energy: -4.552 local terms energy: -983.654654 where: bonds (distance) C4'-P energy: -170.908 bonds (distance) P-C4' energy: -186.022 flat angles C4'-P-C4' energy: -211.802 flat angles P-C4'-P energy: -124.649 tors. eta vs tors. theta energy: -290.273 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -3025.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.146626 (E_RNA) where: Base-Base interactions energy: -2115.986 where: short stacking energy: -854.704 Base-Backbone interact. energy: 4.226 local terms energy: -917.387048 where: bonds (distance) C4'-P energy: -165.234 bonds (distance) P-C4' energy: -184.889 flat angles C4'-P-C4' energy: -205.521 flat angles P-C4'-P energy: -89.662 tors. eta vs tors. theta energy: -272.081 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2999.659846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.659846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.074314 (E_RNA) where: Base-Base interactions energy: -2091.676 where: short stacking energy: -832.465 Base-Backbone interact. energy: 1.229 local terms energy: -913.627610 where: bonds (distance) C4'-P energy: -174.586 bonds (distance) P-C4' energy: -167.845 flat angles C4'-P-C4' energy: -182.079 flat angles P-C4'-P energy: -133.944 tors. eta vs tors. theta energy: -255.174 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2778.973164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.973164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.813856 (E_RNA) where: Base-Base interactions energy: -1896.297 where: short stacking energy: -783.191 Base-Backbone interact. energy: 0.363 local terms energy: -888.880003 where: bonds (distance) C4'-P energy: -163.491 bonds (distance) P-C4' energy: -171.460 flat angles C4'-P-C4' energy: -174.512 flat angles P-C4'-P energy: -125.564 tors. eta vs tors. theta energy: -253.853 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2589.111621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.111621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.732981 (E_RNA) where: Base-Base interactions energy: -1763.250 where: short stacking energy: -704.185 Base-Backbone interact. energy: -2.962 local terms energy: -830.520583 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -154.027 flat angles C4'-P-C4' energy: -190.252 flat angles P-C4'-P energy: -119.557 tors. eta vs tors. theta energy: -228.369 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2501.036125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.036125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.408586 (E_RNA) where: Base-Base interactions energy: -1702.114 where: short stacking energy: -723.540 Base-Backbone interact. energy: 1.560 local terms energy: -804.854160 where: bonds (distance) C4'-P energy: -146.726 bonds (distance) P-C4' energy: -153.514 flat angles C4'-P-C4' energy: -181.527 flat angles P-C4'-P energy: -107.805 tors. eta vs tors. theta energy: -215.282 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2286.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.441198 (E_RNA) where: Base-Base interactions energy: -1547.847 where: short stacking energy: -642.650 Base-Backbone interact. energy: 1.737 local terms energy: -746.331181 where: bonds (distance) C4'-P energy: -153.352 bonds (distance) P-C4' energy: -138.746 flat angles C4'-P-C4' energy: -164.701 flat angles P-C4'-P energy: -91.664 tors. eta vs tors. theta energy: -197.869 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2014.829627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.829627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.967154 (E_RNA) where: Base-Base interactions energy: -1354.511 where: short stacking energy: -549.133 Base-Backbone interact. energy: -3.272 local terms energy: -682.184879 where: bonds (distance) C4'-P energy: -144.429 bonds (distance) P-C4' energy: -145.482 flat angles C4'-P-C4' energy: -154.618 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -155.905 Dist. restrs. and SS energy: 25.138 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1864.191556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.191556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.281786 (E_RNA) where: Base-Base interactions energy: -1260.487 where: short stacking energy: -522.491 Base-Backbone interact. energy: 5.642 local terms energy: -651.436197 where: bonds (distance) C4'-P energy: -143.751 bonds (distance) P-C4' energy: -153.305 flat angles C4'-P-C4' energy: -151.188 flat angles P-C4'-P energy: -81.871 tors. eta vs tors. theta energy: -121.321 Dist. restrs. and SS energy: 42.090 (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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3279.159926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.159926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3284.088881 (E_RNA) where: Base-Base interactions energy: -2295.177 where: short stacking energy: -928.170 Base-Backbone interact. energy: -2.350 local terms energy: -986.562332 where: bonds (distance) C4'-P energy: -186.275 bonds (distance) P-C4' energy: -172.903 flat angles C4'-P-C4' energy: -202.513 flat angles P-C4'-P energy: -140.927 tors. eta vs tors. theta energy: -283.945 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -3160.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.312837 (E_RNA) where: Base-Base interactions energy: -2169.403 where: short stacking energy: -897.762 Base-Backbone interact. energy: -0.926 local terms energy: -992.983045 where: bonds (distance) C4'-P energy: -168.379 bonds (distance) P-C4' energy: -181.630 flat angles C4'-P-C4' energy: -215.731 flat angles P-C4'-P energy: -141.751 tors. eta vs tors. theta energy: -285.491 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -3029.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.541748 (E_RNA) where: Base-Base interactions energy: -2092.244 where: short stacking energy: -897.995 Base-Backbone interact. energy: -0.397 local terms energy: -940.900468 where: bonds (distance) C4'-P energy: -166.574 bonds (distance) P-C4' energy: -168.969 flat angles C4'-P-C4' energy: -178.423 flat angles P-C4'-P energy: -140.038 tors. eta vs tors. theta energy: -286.896 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2972.394672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.394672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.865289 (E_RNA) where: Base-Base interactions energy: -2025.650 where: short stacking energy: -780.342 Base-Backbone interact. energy: -3.737 local terms energy: -948.478696 where: bonds (distance) C4'-P energy: -170.144 bonds (distance) P-C4' energy: -174.043 flat angles C4'-P-C4' energy: -211.407 flat angles P-C4'-P energy: -129.041 tors. eta vs tors. theta energy: -263.844 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2730.968270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.968270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.311898 (E_RNA) where: Base-Base interactions energy: -1874.490 where: short stacking energy: -769.772 Base-Backbone interact. energy: -3.548 local terms energy: -863.273478 where: bonds (distance) C4'-P energy: -163.590 bonds (distance) P-C4' energy: -165.438 flat angles C4'-P-C4' energy: -184.762 flat angles P-C4'-P energy: -109.819 tors. eta vs tors. theta energy: -239.665 Dist. restrs. and SS energy: 10.344 (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: 415 Temperature: 1.150000 Total energy: -2645.760241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.760241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.593965 (E_RNA) where: Base-Base interactions energy: -1822.609 where: short stacking energy: -739.648 Base-Backbone interact. energy: -3.591 local terms energy: -826.394142 where: bonds (distance) C4'-P energy: -153.437 bonds (distance) P-C4' energy: -162.077 flat angles C4'-P-C4' energy: -178.994 flat angles P-C4'-P energy: -112.933 tors. eta vs tors. theta energy: -218.953 Dist. restrs. and SS energy: 6.834 (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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2529.804364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.804364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.168744 (E_RNA) where: Base-Base interactions energy: -1748.064 where: short stacking energy: -724.612 Base-Backbone interact. energy: 2.531 local terms energy: -787.635890 where: bonds (distance) C4'-P energy: -149.161 bonds (distance) P-C4' energy: -131.675 flat angles C4'-P-C4' energy: -177.402 flat angles P-C4'-P energy: -119.280 tors. eta vs tors. theta energy: -210.118 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2250.636116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.636116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.529298 (E_RNA) where: Base-Base interactions energy: -1509.915 where: short stacking energy: -645.863 Base-Backbone interact. energy: -1.429 local terms energy: -757.185742 where: bonds (distance) C4'-P energy: -143.661 bonds (distance) P-C4' energy: -158.895 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -114.443 tors. eta vs tors. theta energy: -174.223 Dist. restrs. and SS energy: 17.893 (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: 415 Temperature: 1.300000 Total energy: -2105.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.099472 (E_RNA) where: Base-Base interactions energy: -1461.503 where: short stacking energy: -581.475 Base-Backbone interact. energy: 3.690 local terms energy: -672.286802 where: bonds (distance) C4'-P energy: -134.668 bonds (distance) P-C4' energy: -130.706 flat angles C4'-P-C4' energy: -139.328 flat angles P-C4'-P energy: -95.540 tors. eta vs tors. theta energy: -172.044 Dist. restrs. and SS energy: 24.654 (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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1975.719256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.719256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.504763 (E_RNA) where: Base-Base interactions energy: -1305.897 where: short stacking energy: -547.756 Base-Backbone interact. energy: -2.509 local terms energy: -691.098935 where: bonds (distance) C4'-P energy: -129.512 bonds (distance) P-C4' energy: -146.632 flat angles C4'-P-C4' energy: -174.771 flat angles P-C4'-P energy: -75.201 tors. eta vs tors. theta energy: -164.983 Dist. restrs. and SS energy: 23.786 (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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3266.103060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.103060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.981776 (E_RNA) where: Base-Base interactions energy: -2284.274 where: short stacking energy: -922.758 Base-Backbone interact. energy: -2.593 local terms energy: -984.113909 where: bonds (distance) C4'-P energy: -188.077 bonds (distance) P-C4' energy: -184.288 flat angles C4'-P-C4' energy: -199.071 flat angles P-C4'-P energy: -129.068 tors. eta vs tors. theta energy: -283.610 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -3110.850748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.850748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.664275 (E_RNA) where: Base-Base interactions energy: -2132.621 where: short stacking energy: -882.169 Base-Backbone interact. energy: -0.825 local terms energy: -980.218077 where: bonds (distance) C4'-P energy: -165.637 bonds (distance) P-C4' energy: -172.425 flat angles C4'-P-C4' energy: -219.350 flat angles P-C4'-P energy: -144.029 tors. eta vs tors. theta energy: -278.776 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -3040.718222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.718222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.434109 (E_RNA) where: Base-Base interactions energy: -2077.090 where: short stacking energy: -863.554 Base-Backbone interact. energy: 0.422 local terms energy: -967.766430 where: bonds (distance) C4'-P energy: -177.049 bonds (distance) P-C4' energy: -178.420 flat angles C4'-P-C4' energy: -201.434 flat angles P-C4'-P energy: -138.684 tors. eta vs tors. theta energy: -272.180 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2970.203982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.203982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.249865 (E_RNA) where: Base-Base interactions energy: -2071.623 where: short stacking energy: -838.592 Base-Backbone interact. energy: -4.223 local terms energy: -900.404023 where: bonds (distance) C4'-P energy: -162.876 bonds (distance) P-C4' energy: -157.861 flat angles C4'-P-C4' energy: -199.563 flat angles P-C4'-P energy: -118.708 tors. eta vs tors. theta energy: -261.395 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2741.430188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.430188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.477180 (E_RNA) where: Base-Base interactions energy: -1862.498 where: short stacking energy: -758.014 Base-Backbone interact. energy: -2.954 local terms energy: -885.025853 where: bonds (distance) C4'-P energy: -179.334 bonds (distance) P-C4' energy: -167.185 flat angles C4'-P-C4' energy: -190.715 flat angles P-C4'-P energy: -112.278 tors. eta vs tors. theta energy: -235.514 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2662.729150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.729150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.610576 (E_RNA) where: Base-Base interactions energy: -1825.550 where: short stacking energy: -768.301 Base-Backbone interact. energy: -3.988 local terms energy: -838.072727 where: bonds (distance) C4'-P energy: -155.295 bonds (distance) P-C4' energy: -148.925 flat angles C4'-P-C4' energy: -187.012 flat angles P-C4'-P energy: -104.977 tors. eta vs tors. theta energy: -241.864 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2529.760256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.760256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.577636 (E_RNA) where: Base-Base interactions energy: -1693.033 where: short stacking energy: -711.196 Base-Backbone interact. energy: 1.371 local terms energy: -843.915305 where: bonds (distance) C4'-P energy: -168.011 bonds (distance) P-C4' energy: -165.208 flat angles C4'-P-C4' energy: -171.607 flat angles P-C4'-P energy: -100.875 tors. eta vs tors. theta energy: -238.215 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2223.088804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.088804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.503745 (E_RNA) where: Base-Base interactions energy: -1493.958 where: short stacking energy: -592.237 Base-Backbone interact. energy: 1.842 local terms energy: -746.387468 where: bonds (distance) C4'-P energy: -155.871 bonds (distance) P-C4' energy: -151.404 flat angles C4'-P-C4' energy: -161.181 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -190.606 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2082.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.515443 (E_RNA) where: Base-Base interactions energy: -1410.562 where: short stacking energy: -561.098 Base-Backbone interact. energy: -3.691 local terms energy: -688.262193 where: bonds (distance) C4'-P energy: -141.248 bonds (distance) P-C4' energy: -129.484 flat angles C4'-P-C4' energy: -170.693 flat angles P-C4'-P energy: -98.620 tors. eta vs tors. theta energy: -148.217 Dist. restrs. and SS energy: 20.032 (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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1910.784712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.784712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.780537 (E_RNA) where: Base-Base interactions energy: -1337.620 where: short stacking energy: -560.290 Base-Backbone interact. energy: 4.762 local terms energy: -606.922754 where: bonds (distance) C4'-P energy: -104.634 bonds (distance) P-C4' energy: -159.444 flat angles C4'-P-C4' energy: -122.351 flat angles P-C4'-P energy: -93.995 tors. eta vs tors. theta energy: -126.500 Dist. restrs. and SS energy: 28.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3300.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.574504 (E_RNA) where: Base-Base interactions energy: -2304.432 where: short stacking energy: -936.148 Base-Backbone interact. energy: 0.816 local terms energy: -1001.957853 where: bonds (distance) C4'-P energy: -174.183 bonds (distance) P-C4' energy: -183.920 flat angles C4'-P-C4' energy: -206.315 flat angles P-C4'-P energy: -143.266 tors. eta vs tors. theta energy: -294.274 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -3147.340065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.340065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.052856 (E_RNA) where: Base-Base interactions energy: -2165.276 where: short stacking energy: -886.006 Base-Backbone interact. energy: 0.849 local terms energy: -985.626465 where: bonds (distance) C4'-P energy: -186.299 bonds (distance) P-C4' energy: -170.479 flat angles C4'-P-C4' energy: -207.737 flat angles P-C4'-P energy: -142.443 tors. eta vs tors. theta energy: -278.669 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -3026.733558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.733558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.462414 (E_RNA) where: Base-Base interactions energy: -2080.439 where: short stacking energy: -849.027 Base-Backbone interact. energy: 1.339 local terms energy: -952.362111 where: bonds (distance) C4'-P energy: -178.649 bonds (distance) P-C4' energy: -168.864 flat angles C4'-P-C4' energy: -199.378 flat angles P-C4'-P energy: -125.626 tors. eta vs tors. theta energy: -279.846 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2972.408251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.408251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.253851 (E_RNA) where: Base-Base interactions energy: -2094.109 where: short stacking energy: -827.706 Base-Backbone interact. energy: -1.669 local terms energy: -882.476078 where: bonds (distance) C4'-P energy: -176.383 bonds (distance) P-C4' energy: -152.713 flat angles C4'-P-C4' energy: -179.639 flat angles P-C4'-P energy: -119.872 tors. eta vs tors. theta energy: -253.870 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2753.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.720537 (E_RNA) where: Base-Base interactions energy: -1883.616 where: short stacking energy: -770.334 Base-Backbone interact. energy: -0.578 local terms energy: -878.526124 where: bonds (distance) C4'-P energy: -163.109 bonds (distance) P-C4' energy: -166.415 flat angles C4'-P-C4' energy: -193.488 flat angles P-C4'-P energy: -116.900 tors. eta vs tors. theta energy: -238.614 Dist. restrs. and SS energy: 8.895 (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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2658.365215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.365215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.245317 (E_RNA) where: Base-Base interactions energy: -1842.225 where: short stacking energy: -724.869 Base-Backbone interact. energy: 0.217 local terms energy: -821.237407 where: bonds (distance) C4'-P energy: -153.313 bonds (distance) P-C4' energy: -150.713 flat angles C4'-P-C4' energy: -197.378 flat angles P-C4'-P energy: -109.772 tors. eta vs tors. theta energy: -210.061 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2466.151167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.151167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.701791 (E_RNA) where: Base-Base interactions energy: -1692.352 where: short stacking energy: -698.329 Base-Backbone interact. energy: 2.556 local terms energy: -779.906096 where: bonds (distance) C4'-P energy: -125.039 bonds (distance) P-C4' energy: -157.911 flat angles C4'-P-C4' energy: -177.980 flat angles P-C4'-P energy: -111.382 tors. eta vs tors. theta energy: -207.593 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2313.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.996370 (E_RNA) where: Base-Base interactions energy: -1551.864 where: short stacking energy: -639.114 Base-Backbone interact. energy: -1.402 local terms energy: -766.729853 where: bonds (distance) C4'-P energy: -132.862 bonds (distance) P-C4' energy: -156.109 flat angles C4'-P-C4' energy: -177.815 flat angles P-C4'-P energy: -103.656 tors. eta vs tors. theta energy: -196.288 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2050.476063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.476063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.020836 (E_RNA) where: Base-Base interactions energy: -1392.973 where: short stacking energy: -540.431 Base-Backbone interact. energy: -6.288 local terms energy: -669.759607 where: bonds (distance) C4'-P energy: -121.538 bonds (distance) P-C4' energy: -150.770 flat angles C4'-P-C4' energy: -158.775 flat angles P-C4'-P energy: -93.368 tors. eta vs tors. theta energy: -145.309 Dist. restrs. and SS energy: 18.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1869.295023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.295023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.234046 (E_RNA) where: Base-Base interactions energy: -1248.361 where: short stacking energy: -507.815 Base-Backbone interact. energy: -2.362 local terms energy: -654.510989 where: bonds (distance) C4'-P energy: -135.018 bonds (distance) P-C4' energy: -154.244 flat angles C4'-P-C4' energy: -151.429 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -135.305 Dist. restrs. and SS energy: 35.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3282.298324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.298324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.795095 (E_RNA) where: Base-Base interactions energy: -2267.253 where: short stacking energy: -935.071 Base-Backbone interact. energy: -8.523 local terms energy: -1012.019090 where: bonds (distance) C4'-P energy: -168.893 bonds (distance) P-C4' energy: -173.746 flat angles C4'-P-C4' energy: -218.745 flat angles P-C4'-P energy: -151.760 tors. eta vs tors. theta energy: -298.876 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -3142.440833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.440833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.220807 (E_RNA) where: Base-Base interactions energy: -2173.215 where: short stacking energy: -896.666 Base-Backbone interact. energy: -5.037 local terms energy: -965.968532 where: bonds (distance) C4'-P energy: -172.733 bonds (distance) P-C4' energy: -189.791 flat angles C4'-P-C4' energy: -188.304 flat angles P-C4'-P energy: -135.812 tors. eta vs tors. theta energy: -279.330 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -3024.968999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.968999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.226930 (E_RNA) where: Base-Base interactions energy: -2080.922 where: short stacking energy: -863.692 Base-Backbone interact. energy: -1.302 local terms energy: -949.003515 where: bonds (distance) C4'-P energy: -164.319 bonds (distance) P-C4' energy: -159.055 flat angles C4'-P-C4' energy: -213.814 flat angles P-C4'-P energy: -136.691 tors. eta vs tors. theta energy: -275.125 Dist. restrs. and SS energy: 6.258 (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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2971.433623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.433623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.436214 (E_RNA) where: Base-Base interactions energy: -2088.136 where: short stacking energy: -824.796 Base-Backbone interact. energy: -4.361 local terms energy: -884.939914 where: bonds (distance) C4'-P energy: -148.909 bonds (distance) P-C4' energy: -186.566 flat angles C4'-P-C4' energy: -175.873 flat angles P-C4'-P energy: -123.507 tors. eta vs tors. theta energy: -250.084 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2768.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.356512 (E_RNA) where: Base-Base interactions energy: -1892.011 where: short stacking energy: -775.660 Base-Backbone interact. energy: -0.308 local terms energy: -882.037617 where: bonds (distance) C4'-P energy: -146.870 bonds (distance) P-C4' energy: -163.303 flat angles C4'-P-C4' energy: -205.617 flat angles P-C4'-P energy: -123.320 tors. eta vs tors. theta energy: -242.927 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2626.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.108832 (E_RNA) where: Base-Base interactions energy: -1821.458 where: short stacking energy: -742.174 Base-Backbone interact. energy: 0.502 local terms energy: -811.152924 where: bonds (distance) C4'-P energy: -142.222 bonds (distance) P-C4' energy: -154.026 flat angles C4'-P-C4' energy: -189.657 flat angles P-C4'-P energy: -110.746 tors. eta vs tors. theta energy: -214.501 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2482.950997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.950997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.157925 (E_RNA) where: Base-Base interactions energy: -1653.112 where: short stacking energy: -689.208 Base-Backbone interact. energy: 2.140 local terms energy: -839.186226 where: bonds (distance) C4'-P energy: -173.929 bonds (distance) P-C4' energy: -152.518 flat angles C4'-P-C4' energy: -187.306 flat angles P-C4'-P energy: -106.759 tors. eta vs tors. theta energy: -218.674 Dist. restrs. and SS energy: 7.207 (S_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: 418 Temperature: 1.250000 Total energy: -2297.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.380940 (E_RNA) where: Base-Base interactions energy: -1573.298 where: short stacking energy: -646.309 Base-Backbone interact. energy: 1.635 local terms energy: -743.718238 where: bonds (distance) C4'-P energy: -134.533 bonds (distance) P-C4' energy: -157.418 flat angles C4'-P-C4' energy: -147.627 flat angles P-C4'-P energy: -112.753 tors. eta vs tors. theta energy: -191.386 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2023.874489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.874489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.869493 (E_RNA) where: Base-Base interactions energy: -1414.834 where: short stacking energy: -567.957 Base-Backbone interact. energy: 1.834 local terms energy: -634.869141 where: bonds (distance) C4'-P energy: -132.987 bonds (distance) P-C4' energy: -136.055 flat angles C4'-P-C4' energy: -150.733 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -150.554 Dist. restrs. and SS energy: 23.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1909.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.205508 (E_RNA) where: Base-Base interactions energy: -1315.328 where: short stacking energy: -514.136 Base-Backbone interact. energy: 0.124 local terms energy: -631.001836 where: bonds (distance) C4'-P energy: -143.168 bonds (distance) P-C4' energy: -127.482 flat angles C4'-P-C4' energy: -165.400 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -124.901 Dist. restrs. and SS energy: 36.988 (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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3294.539809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.539809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.783404 (E_RNA) where: Base-Base interactions energy: -2298.461 where: short stacking energy: -965.311 Base-Backbone interact. energy: 3.993 local terms energy: -1005.315431 where: bonds (distance) C4'-P energy: -176.640 bonds (distance) P-C4' energy: -171.253 flat angles C4'-P-C4' energy: -214.575 flat angles P-C4'-P energy: -142.046 tors. eta vs tors. theta energy: -300.802 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -3143.267477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.267477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.551791 (E_RNA) where: Base-Base interactions energy: -2180.476 where: short stacking energy: -908.622 Base-Backbone interact. energy: 2.077 local terms energy: -966.152883 where: bonds (distance) C4'-P energy: -183.387 bonds (distance) P-C4' energy: -172.478 flat angles C4'-P-C4' energy: -202.267 flat angles P-C4'-P energy: -130.617 tors. eta vs tors. theta energy: -277.404 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -3037.189081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.189081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.468373 (E_RNA) where: Base-Base interactions energy: -2098.257 where: short stacking energy: -900.527 Base-Backbone interact. energy: 3.145 local terms energy: -947.356715 where: bonds (distance) C4'-P energy: -166.535 bonds (distance) P-C4' energy: -165.685 flat angles C4'-P-C4' energy: -193.635 flat angles P-C4'-P energy: -138.135 tors. eta vs tors. theta energy: -283.367 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2939.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.461243 (E_RNA) where: Base-Base interactions energy: -2061.432 where: short stacking energy: -836.498 Base-Backbone interact. energy: -1.827 local terms energy: -880.201994 where: bonds (distance) C4'-P energy: -167.490 bonds (distance) P-C4' energy: -161.727 flat angles C4'-P-C4' energy: -189.761 flat angles P-C4'-P energy: -106.815 tors. eta vs tors. theta energy: -254.408 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2725.942523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.942523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.798903 (E_RNA) where: Base-Base interactions energy: -1860.564 where: short stacking energy: -782.208 Base-Backbone interact. energy: 6.053 local terms energy: -875.288279 where: bonds (distance) C4'-P energy: -152.253 bonds (distance) P-C4' energy: -183.355 flat angles C4'-P-C4' energy: -173.606 flat angles P-C4'-P energy: -119.599 tors. eta vs tors. theta energy: -246.475 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2664.870296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.870296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.612392 (E_RNA) where: Base-Base interactions energy: -1794.627 where: short stacking energy: -720.477 Base-Backbone interact. energy: -0.430 local terms energy: -876.555916 where: bonds (distance) C4'-P energy: -164.445 bonds (distance) P-C4' energy: -175.896 flat angles C4'-P-C4' energy: -190.514 flat angles P-C4'-P energy: -111.424 tors. eta vs tors. theta energy: -234.276 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2489.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.126468 (E_RNA) where: Base-Base interactions energy: -1663.138 where: short stacking energy: -695.106 Base-Backbone interact. energy: 3.483 local terms energy: -839.471463 where: bonds (distance) C4'-P energy: -165.930 bonds (distance) P-C4' energy: -167.932 flat angles C4'-P-C4' energy: -168.909 flat angles P-C4'-P energy: -122.064 tors. eta vs tors. theta energy: -214.636 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2294.059885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.059885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.755075 (E_RNA) where: Base-Base interactions energy: -1590.439 where: short stacking energy: -646.438 Base-Backbone interact. energy: -3.991 local terms energy: -706.325298 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -143.987 flat angles C4'-P-C4' energy: -151.820 flat angles P-C4'-P energy: -110.585 tors. eta vs tors. theta energy: -172.202 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2140.561272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.561272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.341758 (E_RNA) where: Base-Base interactions energy: -1458.718 where: short stacking energy: -536.771 Base-Backbone interact. energy: 1.821 local terms energy: -702.444875 where: bonds (distance) C4'-P energy: -137.132 bonds (distance) P-C4' energy: -148.601 flat angles C4'-P-C4' energy: -169.262 flat angles P-C4'-P energy: -83.810 tors. eta vs tors. theta energy: -163.639 Dist. restrs. and SS energy: 18.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1934.675370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.675370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.961121 (E_RNA) where: Base-Base interactions energy: -1355.494 where: short stacking energy: -539.820 Base-Backbone interact. energy: 0.787 local terms energy: -600.254102 where: bonds (distance) C4'-P energy: -130.215 bonds (distance) P-C4' energy: -132.033 flat angles C4'-P-C4' energy: -150.105 flat angles P-C4'-P energy: -70.022 tors. eta vs tors. theta energy: -117.880 Dist. restrs. and SS energy: 20.286 (S_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: 420 Temperature: 0.900000 Total energy: -3277.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.615987 (E_RNA) where: Base-Base interactions energy: -2253.834 where: short stacking energy: -925.682 Base-Backbone interact. energy: -5.237 local terms energy: -1021.545508 where: bonds (distance) C4'-P energy: -181.899 bonds (distance) P-C4' energy: -183.753 flat angles C4'-P-C4' energy: -206.616 flat angles P-C4'-P energy: -154.551 tors. eta vs tors. theta energy: -294.726 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -3151.921312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.921312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.266445 (E_RNA) where: Base-Base interactions energy: -2201.327 where: short stacking energy: -909.936 Base-Backbone interact. energy: -3.645 local terms energy: -949.294900 where: bonds (distance) C4'-P energy: -175.541 bonds (distance) P-C4' energy: -158.737 flat angles C4'-P-C4' energy: -215.217 flat angles P-C4'-P energy: -127.596 tors. eta vs tors. theta energy: -272.205 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -3009.284755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.284755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.092064 (E_RNA) where: Base-Base interactions energy: -2053.608 where: short stacking energy: -835.897 Base-Backbone interact. energy: 1.042 local terms energy: -960.526224 where: bonds (distance) C4'-P energy: -169.251 bonds (distance) P-C4' energy: -174.128 flat angles C4'-P-C4' energy: -201.055 flat angles P-C4'-P energy: -134.264 tors. eta vs tors. theta energy: -281.829 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2975.431878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.431878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.259555 (E_RNA) where: Base-Base interactions energy: -2077.859 where: short stacking energy: -855.336 Base-Backbone interact. energy: 3.493 local terms energy: -906.894052 where: bonds (distance) C4'-P energy: -159.686 bonds (distance) P-C4' energy: -170.337 flat angles C4'-P-C4' energy: -194.119 flat angles P-C4'-P energy: -122.896 tors. eta vs tors. theta energy: -259.856 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2712.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.124323 (E_RNA) where: Base-Base interactions energy: -1854.908 where: short stacking energy: -790.785 Base-Backbone interact. energy: -2.561 local terms energy: -861.655237 where: bonds (distance) C4'-P energy: -150.894 bonds (distance) P-C4' energy: -173.015 flat angles C4'-P-C4' energy: -178.111 flat angles P-C4'-P energy: -117.671 tors. eta vs tors. theta energy: -241.964 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2681.514931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.514931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.718036 (E_RNA) where: Base-Base interactions energy: -1803.954 where: short stacking energy: -742.048 Base-Backbone interact. energy: -0.926 local terms energy: -880.837987 where: bonds (distance) C4'-P energy: -167.273 bonds (distance) P-C4' energy: -157.289 flat angles C4'-P-C4' energy: -185.760 flat angles P-C4'-P energy: -134.579 tors. eta vs tors. theta energy: -235.936 Dist. restrs. and SS energy: 4.203 (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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2455.290495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.290495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.880189 (E_RNA) where: Base-Base interactions energy: -1648.818 where: short stacking energy: -690.954 Base-Backbone interact. energy: -3.608 local terms energy: -810.454922 where: bonds (distance) C4'-P energy: -137.971 bonds (distance) P-C4' energy: -165.392 flat angles C4'-P-C4' energy: -170.521 flat angles P-C4'-P energy: -106.015 tors. eta vs tors. theta energy: -230.555 Dist. restrs. and SS energy: 7.590 (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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2404.078214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.078214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.206706 (E_RNA) where: Base-Base interactions energy: -1635.645 where: short stacking energy: -645.336 Base-Backbone interact. energy: 3.214 local terms energy: -785.775904 where: bonds (distance) C4'-P energy: -124.044 bonds (distance) P-C4' energy: -162.765 flat angles C4'-P-C4' energy: -193.259 flat angles P-C4'-P energy: -114.532 tors. eta vs tors. theta energy: -191.176 Dist. restrs. and SS energy: 14.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2055.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.677681 (E_RNA) where: Base-Base interactions energy: -1410.365 where: short stacking energy: -570.567 Base-Backbone interact. energy: -0.530 local terms energy: -661.783539 where: bonds (distance) C4'-P energy: -127.017 bonds (distance) P-C4' energy: -126.334 flat angles C4'-P-C4' energy: -136.794 flat angles P-C4'-P energy: -111.335 tors. eta vs tors. theta energy: -160.303 Dist. restrs. and SS energy: 17.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1902.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.839651 (E_RNA) where: Base-Base interactions energy: -1347.157 where: short stacking energy: -531.339 Base-Backbone interact. energy: 6.791 local terms energy: -593.473737 where: bonds (distance) C4'-P energy: -134.935 bonds (distance) P-C4' energy: -117.316 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -82.751 tors. eta vs tors. theta energy: -128.596 Dist. restrs. and SS energy: 31.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3324.295114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.295114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3327.554920 (E_RNA) where: Base-Base interactions energy: -2304.533 where: short stacking energy: -930.527 Base-Backbone interact. energy: -4.173 local terms energy: -1018.848095 where: bonds (distance) C4'-P energy: -174.743 bonds (distance) P-C4' energy: -176.596 flat angles C4'-P-C4' energy: -219.226 flat angles P-C4'-P energy: -153.733 tors. eta vs tors. theta energy: -294.550 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -3113.137452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.137452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.745497 (E_RNA) where: Base-Base interactions energy: -2124.022 where: short stacking energy: -871.708 Base-Backbone interact. energy: 0.110 local terms energy: -991.834111 where: bonds (distance) C4'-P energy: -186.472 bonds (distance) P-C4' energy: -174.306 flat angles C4'-P-C4' energy: -200.112 flat angles P-C4'-P energy: -136.309 tors. eta vs tors. theta energy: -294.634 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -3043.675239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.675239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.048397 (E_RNA) where: Base-Base interactions energy: -2084.285 where: short stacking energy: -833.336 Base-Backbone interact. energy: -3.751 local terms energy: -959.013088 where: bonds (distance) C4'-P energy: -159.026 bonds (distance) P-C4' energy: -182.294 flat angles C4'-P-C4' energy: -194.761 flat angles P-C4'-P energy: -150.860 tors. eta vs tors. theta energy: -272.073 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2969.787189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.787189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.291194 (E_RNA) where: Base-Base interactions energy: -2063.922 where: short stacking energy: -844.520 Base-Backbone interact. energy: -5.113 local terms energy: -905.256399 where: bonds (distance) C4'-P energy: -170.986 bonds (distance) P-C4' energy: -165.986 flat angles C4'-P-C4' energy: -201.453 flat angles P-C4'-P energy: -112.194 tors. eta vs tors. theta energy: -254.637 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2751.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.972727 (E_RNA) where: Base-Base interactions energy: -1889.715 where: short stacking energy: -789.307 Base-Backbone interact. energy: -1.852 local terms energy: -864.405929 where: bonds (distance) C4'-P energy: -163.762 bonds (distance) P-C4' energy: -154.076 flat angles C4'-P-C4' energy: -188.539 flat angles P-C4'-P energy: -122.843 tors. eta vs tors. theta energy: -235.186 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2629.752954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.752954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.584678 (E_RNA) where: Base-Base interactions energy: -1817.540 where: short stacking energy: -735.972 Base-Backbone interact. energy: -3.060 local terms energy: -814.985000 where: bonds (distance) C4'-P energy: -147.102 bonds (distance) P-C4' energy: -148.359 flat angles C4'-P-C4' energy: -186.001 flat angles P-C4'-P energy: -125.813 tors. eta vs tors. theta energy: -207.711 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2436.331538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.331538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.634655 (E_RNA) where: Base-Base interactions energy: -1623.347 where: short stacking energy: -678.333 Base-Backbone interact. energy: 1.394 local terms energy: -818.682092 where: bonds (distance) C4'-P energy: -152.041 bonds (distance) P-C4' energy: -168.094 flat angles C4'-P-C4' energy: -168.178 flat angles P-C4'-P energy: -122.338 tors. eta vs tors. theta energy: -208.031 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2403.588014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.588014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.713225 (E_RNA) where: Base-Base interactions energy: -1694.430 where: short stacking energy: -686.362 Base-Backbone interact. energy: -1.172 local terms energy: -713.111220 where: bonds (distance) C4'-P energy: -148.710 bonds (distance) P-C4' energy: -125.839 flat angles C4'-P-C4' energy: -160.351 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -185.176 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2146.752773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.752773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.534912 (E_RNA) where: Base-Base interactions energy: -1451.073 where: short stacking energy: -596.190 Base-Backbone interact. energy: -1.466 local terms energy: -718.995407 where: bonds (distance) C4'-P energy: -134.298 bonds (distance) P-C4' energy: -157.275 flat angles C4'-P-C4' energy: -163.528 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -186.106 Dist. restrs. and SS energy: 24.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1962.379701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.379701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.811296 (E_RNA) where: Base-Base interactions energy: -1334.189 where: short stacking energy: -557.259 Base-Backbone interact. energy: -3.764 local terms energy: -654.858471 where: bonds (distance) C4'-P energy: -104.785 bonds (distance) P-C4' energy: -157.889 flat angles C4'-P-C4' energy: -147.376 flat angles P-C4'-P energy: -97.198 tors. eta vs tors. theta energy: -147.611 Dist. restrs. and SS energy: 30.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3312.422961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3317.452412 (E_RNA) where: Base-Base interactions energy: -2332.128 where: short stacking energy: -930.561 Base-Backbone interact. energy: -3.314 local terms energy: -982.010646 where: bonds (distance) C4'-P energy: -175.881 bonds (distance) P-C4' energy: -176.318 flat angles C4'-P-C4' energy: -200.560 flat angles P-C4'-P energy: -143.279 tors. eta vs tors. theta energy: -285.973 Dist. restrs. and SS energy: 5.029 (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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -3136.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.536998 (E_RNA) where: Base-Base interactions energy: -2161.501 where: short stacking energy: -907.058 Base-Backbone interact. energy: 1.156 local terms energy: -980.191470 where: bonds (distance) C4'-P energy: -166.505 bonds (distance) P-C4' energy: -186.503 flat angles C4'-P-C4' energy: -212.833 flat angles P-C4'-P energy: -131.356 tors. eta vs tors. theta energy: -282.994 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -3019.782598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.782598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.377474 (E_RNA) where: Base-Base interactions energy: -2097.094 where: short stacking energy: -869.188 Base-Backbone interact. energy: 2.753 local terms energy: -929.035699 where: bonds (distance) C4'-P energy: -159.365 bonds (distance) P-C4' energy: -179.296 flat angles C4'-P-C4' energy: -185.469 flat angles P-C4'-P energy: -125.016 tors. eta vs tors. theta energy: -279.890 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2924.425257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.425257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.400993 (E_RNA) where: Base-Base interactions energy: -2017.409 where: short stacking energy: -783.518 Base-Backbone interact. energy: -2.833 local terms energy: -908.159288 where: bonds (distance) C4'-P energy: -163.488 bonds (distance) P-C4' energy: -163.035 flat angles C4'-P-C4' energy: -202.580 flat angles P-C4'-P energy: -136.306 tors. eta vs tors. theta energy: -242.751 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2749.432559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.432559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.229984 (E_RNA) where: Base-Base interactions energy: -1907.403 where: short stacking energy: -773.945 Base-Backbone interact. energy: -4.320 local terms energy: -843.507280 where: bonds (distance) C4'-P energy: -150.952 bonds (distance) P-C4' energy: -142.580 flat angles C4'-P-C4' energy: -189.904 flat angles P-C4'-P energy: -125.155 tors. eta vs tors. theta energy: -234.916 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2668.401575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.401575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.036624 (E_RNA) where: Base-Base interactions energy: -1837.313 where: short stacking energy: -741.664 Base-Backbone interact. energy: -1.148 local terms energy: -837.575942 where: bonds (distance) C4'-P energy: -154.770 bonds (distance) P-C4' energy: -142.427 flat angles C4'-P-C4' energy: -182.810 flat angles P-C4'-P energy: -124.734 tors. eta vs tors. theta energy: -232.835 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2484.227163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.227163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.799992 (E_RNA) where: Base-Base interactions energy: -1692.996 where: short stacking energy: -717.816 Base-Backbone interact. energy: -1.822 local terms energy: -794.981957 where: bonds (distance) C4'-P energy: -143.311 bonds (distance) P-C4' energy: -145.917 flat angles C4'-P-C4' energy: -177.891 flat angles P-C4'-P energy: -107.440 tors. eta vs tors. theta energy: -220.422 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2283.490656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.490656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.104836 (E_RNA) where: Base-Base interactions energy: -1538.901 where: short stacking energy: -643.701 Base-Backbone interact. energy: 1.836 local terms energy: -753.039199 where: bonds (distance) C4'-P energy: -130.787 bonds (distance) P-C4' energy: -160.150 flat angles C4'-P-C4' energy: -166.547 flat angles P-C4'-P energy: -103.436 tors. eta vs tors. theta energy: -192.120 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2138.976452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.976452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.370301 (E_RNA) where: Base-Base interactions energy: -1492.177 where: short stacking energy: -592.409 Base-Backbone interact. energy: 3.641 local terms energy: -679.833805 where: bonds (distance) C4'-P energy: -134.877 bonds (distance) P-C4' energy: -132.427 flat angles C4'-P-C4' energy: -165.816 flat angles P-C4'-P energy: -89.893 tors. eta vs tors. theta energy: -156.821 Dist. restrs. and SS energy: 29.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1930.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.605755 (E_RNA) where: Base-Base interactions energy: -1284.175 where: short stacking energy: -505.311 Base-Backbone interact. energy: 9.035 local terms energy: -681.465935 where: bonds (distance) C4'-P energy: -140.581 bonds (distance) P-C4' energy: -147.925 flat angles C4'-P-C4' energy: -176.835 flat angles P-C4'-P energy: -66.645 tors. eta vs tors. theta energy: -149.480 Dist. restrs. and SS energy: 26.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -3317.349638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.349638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3320.413491 (E_RNA) where: Base-Base interactions energy: -2296.102 where: short stacking energy: -952.188 Base-Backbone interact. energy: -4.706 local terms energy: -1019.605445 where: bonds (distance) C4'-P energy: -195.287 bonds (distance) P-C4' energy: -174.264 flat angles C4'-P-C4' energy: -204.377 flat angles P-C4'-P energy: -149.997 tors. eta vs tors. theta energy: -295.680 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -3098.952910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.296275 (E_RNA) where: Base-Base interactions energy: -2126.442 where: short stacking energy: -871.735 Base-Backbone interact. energy: -1.645 local terms energy: -976.209140 where: bonds (distance) C4'-P energy: -177.375 bonds (distance) P-C4' energy: -160.598 flat angles C4'-P-C4' energy: -205.285 flat angles P-C4'-P energy: -143.107 tors. eta vs tors. theta energy: -289.844 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -3034.701693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.701693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.547572 (E_RNA) where: Base-Base interactions energy: -2102.504 where: short stacking energy: -861.617 Base-Backbone interact. energy: -3.418 local terms energy: -931.625634 where: bonds (distance) C4'-P energy: -159.568 bonds (distance) P-C4' energy: -173.395 flat angles C4'-P-C4' energy: -207.582 flat angles P-C4'-P energy: -128.698 tors. eta vs tors. theta energy: -262.383 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2930.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.846238 (E_RNA) where: Base-Base interactions energy: -2025.770 where: short stacking energy: -810.205 Base-Backbone interact. energy: -4.227 local terms energy: -905.849097 where: bonds (distance) C4'-P energy: -133.273 bonds (distance) P-C4' energy: -178.593 flat angles C4'-P-C4' energy: -206.931 flat angles P-C4'-P energy: -139.497 tors. eta vs tors. theta energy: -247.555 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2760.226163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.226163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.268851 (E_RNA) where: Base-Base interactions energy: -1913.037 where: short stacking energy: -784.400 Base-Backbone interact. energy: 2.872 local terms energy: -855.104399 where: bonds (distance) C4'-P energy: -155.477 bonds (distance) P-C4' energy: -170.256 flat angles C4'-P-C4' energy: -175.123 flat angles P-C4'-P energy: -114.216 tors. eta vs tors. theta energy: -240.032 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2602.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.359319 (E_RNA) where: Base-Base interactions energy: -1794.913 where: short stacking energy: -722.467 Base-Backbone interact. energy: -1.958 local terms energy: -810.489220 where: bonds (distance) C4'-P energy: -160.499 bonds (distance) P-C4' energy: -149.055 flat angles C4'-P-C4' energy: -177.006 flat angles P-C4'-P energy: -110.155 tors. eta vs tors. theta energy: -213.775 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2538.668294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.668294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.896690 (E_RNA) where: Base-Base interactions energy: -1709.448 where: short stacking energy: -696.349 Base-Backbone interact. energy: -1.193 local terms energy: -832.255388 where: bonds (distance) C4'-P energy: -139.061 bonds (distance) P-C4' energy: -161.302 flat angles C4'-P-C4' energy: -188.083 flat angles P-C4'-P energy: -112.188 tors. eta vs tors. theta energy: -231.622 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2342.561669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.561669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.875946 (E_RNA) where: Base-Base interactions energy: -1617.381 where: short stacking energy: -664.474 Base-Backbone interact. energy: 0.167 local terms energy: -737.662364 where: bonds (distance) C4'-P energy: -135.940 bonds (distance) P-C4' energy: -142.288 flat angles C4'-P-C4' energy: -171.326 flat angles P-C4'-P energy: -95.007 tors. eta vs tors. theta energy: -193.100 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2145.924619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.924619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.168772 (E_RNA) where: Base-Base interactions energy: -1471.729 where: short stacking energy: -579.947 Base-Backbone interact. energy: -1.310 local terms energy: -693.129730 where: bonds (distance) C4'-P energy: -144.946 bonds (distance) P-C4' energy: -135.176 flat angles C4'-P-C4' energy: -152.434 flat angles P-C4'-P energy: -94.536 tors. eta vs tors. theta energy: -166.038 Dist. restrs. and SS energy: 20.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1867.446454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.446454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.922074 (E_RNA) where: Base-Base interactions energy: -1244.171 where: short stacking energy: -514.470 Base-Backbone interact. energy: 3.217 local terms energy: -667.967614 where: bonds (distance) C4'-P energy: -130.730 bonds (distance) P-C4' energy: -162.958 flat angles C4'-P-C4' energy: -150.801 flat angles P-C4'-P energy: -79.239 tors. eta vs tors. theta energy: -144.240 Dist. restrs. and SS energy: 41.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3322.846250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.846250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3326.332214 (E_RNA) where: Base-Base interactions energy: -2329.790 where: short stacking energy: -937.104 Base-Backbone interact. energy: -5.871 local terms energy: -990.671411 where: bonds (distance) C4'-P energy: -194.366 bonds (distance) P-C4' energy: -171.970 flat angles C4'-P-C4' energy: -205.175 flat angles P-C4'-P energy: -136.730 tors. eta vs tors. theta energy: -282.429 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -3129.113513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.113513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.449421 (E_RNA) where: Base-Base interactions energy: -2146.231 where: short stacking energy: -875.447 Base-Backbone interact. energy: 1.118 local terms energy: -988.336308 where: bonds (distance) C4'-P energy: -183.368 bonds (distance) P-C4' energy: -175.555 flat angles C4'-P-C4' energy: -205.512 flat angles P-C4'-P energy: -136.599 tors. eta vs tors. theta energy: -287.303 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -3013.944467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.944467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.789911 (E_RNA) where: Base-Base interactions energy: -2088.773 where: short stacking energy: -840.320 Base-Backbone interact. energy: -2.623 local terms energy: -925.394072 where: bonds (distance) C4'-P energy: -170.172 bonds (distance) P-C4' energy: -181.082 flat angles C4'-P-C4' energy: -177.185 flat angles P-C4'-P energy: -124.859 tors. eta vs tors. theta energy: -272.096 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2967.311020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.311020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.507346 (E_RNA) where: Base-Base interactions energy: -2089.369 where: short stacking energy: -826.034 Base-Backbone interact. energy: 3.955 local terms energy: -887.093522 where: bonds (distance) C4'-P energy: -142.912 bonds (distance) P-C4' energy: -163.113 flat angles C4'-P-C4' energy: -195.361 flat angles P-C4'-P energy: -139.332 tors. eta vs tors. theta energy: -246.376 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2757.440529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.440529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.514618 (E_RNA) where: Base-Base interactions energy: -1894.732 where: short stacking energy: -761.116 Base-Backbone interact. energy: -0.766 local terms energy: -867.015822 where: bonds (distance) C4'-P energy: -167.001 bonds (distance) P-C4' energy: -165.669 flat angles C4'-P-C4' energy: -182.239 flat angles P-C4'-P energy: -122.414 tors. eta vs tors. theta energy: -229.692 Dist. restrs. and SS energy: 5.074 (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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2621.419590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.419590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.359506 (E_RNA) where: Base-Base interactions energy: -1771.204 where: short stacking energy: -749.653 Base-Backbone interact. energy: -5.673 local terms energy: -852.481942 where: bonds (distance) C4'-P energy: -152.317 bonds (distance) P-C4' energy: -159.265 flat angles C4'-P-C4' energy: -193.771 flat angles P-C4'-P energy: -118.695 tors. eta vs tors. theta energy: -228.433 Dist. restrs. and SS energy: 7.940 (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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2496.179995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.179995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.157387 (E_RNA) where: Base-Base interactions energy: -1736.245 where: short stacking energy: -693.676 Base-Backbone interact. energy: 1.514 local terms energy: -770.425833 where: bonds (distance) C4'-P energy: -158.093 bonds (distance) P-C4' energy: -145.181 flat angles C4'-P-C4' energy: -164.377 flat angles P-C4'-P energy: -101.072 tors. eta vs tors. theta energy: -201.703 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2391.384736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.384736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.357267 (E_RNA) where: Base-Base interactions energy: -1615.073 where: short stacking energy: -648.631 Base-Backbone interact. energy: -1.160 local terms energy: -781.124850 where: bonds (distance) C4'-P energy: -133.041 bonds (distance) P-C4' energy: -162.618 flat angles C4'-P-C4' energy: -177.278 flat angles P-C4'-P energy: -116.604 tors. eta vs tors. theta energy: -191.583 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2062.873208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.873208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.316733 (E_RNA) where: Base-Base interactions energy: -1395.151 where: short stacking energy: -549.833 Base-Backbone interact. energy: -2.762 local terms energy: -684.404328 where: bonds (distance) C4'-P energy: -137.887 bonds (distance) P-C4' energy: -151.109 flat angles C4'-P-C4' energy: -128.594 flat angles P-C4'-P energy: -98.392 tors. eta vs tors. theta energy: -168.422 Dist. restrs. and SS energy: 19.444 (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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1841.512656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.512656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.183645 (E_RNA) where: Base-Base interactions energy: -1253.599 where: short stacking energy: -515.767 Base-Backbone interact. energy: -0.443 local terms energy: -623.141610 where: bonds (distance) C4'-P energy: -121.559 bonds (distance) P-C4' energy: -162.384 flat angles C4'-P-C4' energy: -139.896 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -137.015 Dist. restrs. and SS energy: 35.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3278.904532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.469328 (E_RNA) where: Base-Base interactions energy: -2276.564 where: short stacking energy: -939.210 Base-Backbone interact. energy: -3.973 local terms energy: -1002.931779 where: bonds (distance) C4'-P energy: -180.065 bonds (distance) P-C4' energy: -177.920 flat angles C4'-P-C4' energy: -210.686 flat angles P-C4'-P energy: -136.649 tors. eta vs tors. theta energy: -297.612 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -3159.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.437961 (E_RNA) where: Base-Base interactions energy: -2169.412 where: short stacking energy: -907.007 Base-Backbone interact. energy: -3.181 local terms energy: -991.844791 where: bonds (distance) C4'-P energy: -165.038 bonds (distance) P-C4' energy: -187.515 flat angles C4'-P-C4' energy: -206.078 flat angles P-C4'-P energy: -136.118 tors. eta vs tors. theta energy: -297.097 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -3040.006779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.006779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.937993 (E_RNA) where: Base-Base interactions energy: -2113.887 where: short stacking energy: -887.346 Base-Backbone interact. energy: -0.775 local terms energy: -929.275905 where: bonds (distance) C4'-P energy: -165.036 bonds (distance) P-C4' energy: -180.746 flat angles C4'-P-C4' energy: -187.738 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -282.715 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2970.095020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.095020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.446490 (E_RNA) where: Base-Base interactions energy: -2091.268 where: short stacking energy: -830.650 Base-Backbone interact. energy: -2.945 local terms energy: -880.233300 where: bonds (distance) C4'-P energy: -165.822 bonds (distance) P-C4' energy: -158.096 flat angles C4'-P-C4' energy: -185.903 flat angles P-C4'-P energy: -120.441 tors. eta vs tors. theta energy: -249.972 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2756.981468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.981468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.321194 (E_RNA) where: Base-Base interactions energy: -1864.398 where: short stacking energy: -783.668 Base-Backbone interact. energy: -3.250 local terms energy: -895.673964 where: bonds (distance) C4'-P energy: -170.493 bonds (distance) P-C4' energy: -149.090 flat angles C4'-P-C4' energy: -190.992 flat angles P-C4'-P energy: -136.142 tors. eta vs tors. theta energy: -248.957 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2666.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.624042 (E_RNA) where: Base-Base interactions energy: -1826.673 where: short stacking energy: -766.487 Base-Backbone interact. energy: 6.917 local terms energy: -850.868107 where: bonds (distance) C4'-P energy: -152.509 bonds (distance) P-C4' energy: -159.545 flat angles C4'-P-C4' energy: -184.652 flat angles P-C4'-P energy: -120.985 tors. eta vs tors. theta energy: -233.177 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2519.474536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.474536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.724094 (E_RNA) where: Base-Base interactions energy: -1722.601 where: short stacking energy: -717.835 Base-Backbone interact. energy: 0.394 local terms energy: -801.517323 where: bonds (distance) C4'-P energy: -136.512 bonds (distance) P-C4' energy: -177.455 flat angles C4'-P-C4' energy: -192.015 flat angles P-C4'-P energy: -88.785 tors. eta vs tors. theta energy: -206.750 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2426.639724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.639724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.244702 (E_RNA) where: Base-Base interactions energy: -1629.769 where: short stacking energy: -698.820 Base-Backbone interact. energy: -2.304 local terms energy: -801.171500 where: bonds (distance) C4'-P energy: -156.354 bonds (distance) P-C4' energy: -148.970 flat angles C4'-P-C4' energy: -187.601 flat angles P-C4'-P energy: -101.482 tors. eta vs tors. theta energy: -206.764 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2096.130800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.130800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.024374 (E_RNA) where: Base-Base interactions energy: -1418.155 where: short stacking energy: -574.580 Base-Backbone interact. energy: -0.954 local terms energy: -693.915098 where: bonds (distance) C4'-P energy: -139.601 bonds (distance) P-C4' energy: -135.512 flat angles C4'-P-C4' energy: -183.609 flat angles P-C4'-P energy: -80.651 tors. eta vs tors. theta energy: -154.542 Dist. restrs. and SS energy: 16.894 (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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1922.798162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.798162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.826904 (E_RNA) where: Base-Base interactions energy: -1297.892 where: short stacking energy: -508.708 Base-Backbone interact. energy: 1.883 local terms energy: -672.817887 where: bonds (distance) C4'-P energy: -146.615 bonds (distance) P-C4' energy: -135.959 flat angles C4'-P-C4' energy: -151.640 flat angles P-C4'-P energy: -83.160 tors. eta vs tors. theta energy: -155.444 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3250.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.540525 (E_RNA) where: Base-Base interactions energy: -2280.662 where: short stacking energy: -923.584 Base-Backbone interact. energy: -1.273 local terms energy: -974.605106 where: bonds (distance) C4'-P energy: -171.815 bonds (distance) P-C4' energy: -174.221 flat angles C4'-P-C4' energy: -211.901 flat angles P-C4'-P energy: -128.848 tors. eta vs tors. theta energy: -287.820 Dist. restrs. and SS energy: 6.303 (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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -3157.260736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.260736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.709033 (E_RNA) where: Base-Base interactions energy: -2157.617 where: short stacking energy: -888.429 Base-Backbone interact. energy: -0.135 local terms energy: -1002.956243 where: bonds (distance) C4'-P energy: -163.755 bonds (distance) P-C4' energy: -187.132 flat angles C4'-P-C4' energy: -207.869 flat angles P-C4'-P energy: -155.772 tors. eta vs tors. theta energy: -288.428 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -3046.474028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.474028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.657334 (E_RNA) where: Base-Base interactions energy: -2101.446 where: short stacking energy: -872.590 Base-Backbone interact. energy: -2.005 local terms energy: -949.206169 where: bonds (distance) C4'-P energy: -177.482 bonds (distance) P-C4' energy: -177.546 flat angles C4'-P-C4' energy: -190.552 flat angles P-C4'-P energy: -123.828 tors. eta vs tors. theta energy: -279.799 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2978.080982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.080982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.784166 (E_RNA) where: Base-Base interactions energy: -2083.780 where: short stacking energy: -809.119 Base-Backbone interact. energy: -7.555 local terms energy: -892.448744 where: bonds (distance) C4'-P energy: -157.478 bonds (distance) P-C4' energy: -176.786 flat angles C4'-P-C4' energy: -196.538 flat angles P-C4'-P energy: -114.334 tors. eta vs tors. theta energy: -247.312 Dist. restrs. and SS energy: 5.703 (S_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: 426 Temperature: 1.100000 Total energy: -2796.995808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.995808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.767162 (E_RNA) where: Base-Base interactions energy: -1936.126 where: short stacking energy: -817.468 Base-Backbone interact. energy: -1.981 local terms energy: -863.660888 where: bonds (distance) C4'-P energy: -150.248 bonds (distance) P-C4' energy: -157.239 flat angles C4'-P-C4' energy: -178.578 flat angles P-C4'-P energy: -114.163 tors. eta vs tors. theta energy: -263.433 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2664.055706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.055706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.517387 (E_RNA) where: Base-Base interactions energy: -1860.345 where: short stacking energy: -750.004 Base-Backbone interact. energy: 2.531 local terms energy: -812.703796 where: bonds (distance) C4'-P energy: -137.752 bonds (distance) P-C4' energy: -149.957 flat angles C4'-P-C4' energy: -177.926 flat angles P-C4'-P energy: -120.206 tors. eta vs tors. theta energy: -226.863 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2499.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.001683 (E_RNA) where: Base-Base interactions energy: -1685.219 where: short stacking energy: -689.888 Base-Backbone interact. energy: -2.052 local terms energy: -815.729731 where: bonds (distance) C4'-P energy: -134.888 bonds (distance) P-C4' energy: -161.913 flat angles C4'-P-C4' energy: -205.002 flat angles P-C4'-P energy: -95.518 tors. eta vs tors. theta energy: -218.410 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2346.827226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.827226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.926045 (E_RNA) where: Base-Base interactions energy: -1576.188 where: short stacking energy: -649.591 Base-Backbone interact. energy: -4.671 local terms energy: -775.066614 where: bonds (distance) C4'-P energy: -145.941 bonds (distance) P-C4' energy: -154.032 flat angles C4'-P-C4' energy: -169.692 flat angles P-C4'-P energy: -109.551 tors. eta vs tors. theta energy: -195.851 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2026.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.931099 (E_RNA) where: Base-Base interactions energy: -1357.827 where: short stacking energy: -549.654 Base-Backbone interact. energy: 4.199 local terms energy: -690.303415 where: bonds (distance) C4'-P energy: -140.425 bonds (distance) P-C4' energy: -124.090 flat angles C4'-P-C4' energy: -158.948 flat angles P-C4'-P energy: -96.626 tors. eta vs tors. theta energy: -170.215 Dist. restrs. and SS energy: 17.583 (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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1963.971683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.971683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.972032 (E_RNA) where: Base-Base interactions energy: -1328.985 where: short stacking energy: -522.609 Base-Backbone interact. energy: 1.648 local terms energy: -657.635519 where: bonds (distance) C4'-P energy: -149.511 bonds (distance) P-C4' energy: -142.533 flat angles C4'-P-C4' energy: -146.286 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -135.637 Dist. restrs. and SS energy: 21.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3273.792857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.232013 (E_RNA) where: Base-Base interactions energy: -2287.463 where: short stacking energy: -937.154 Base-Backbone interact. energy: -2.038 local terms energy: -990.731211 where: bonds (distance) C4'-P energy: -184.134 bonds (distance) P-C4' energy: -176.496 flat angles C4'-P-C4' energy: -212.180 flat angles P-C4'-P energy: -122.311 tors. eta vs tors. theta energy: -295.610 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -3114.293637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.293637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.058215 (E_RNA) where: Base-Base interactions energy: -2134.639 where: short stacking energy: -878.194 Base-Backbone interact. energy: -0.781 local terms energy: -983.638782 where: bonds (distance) C4'-P energy: -180.588 bonds (distance) P-C4' energy: -196.726 flat angles C4'-P-C4' energy: -197.633 flat angles P-C4'-P energy: -137.393 tors. eta vs tors. theta energy: -271.299 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -3036.952477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.952477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.505692 (E_RNA) where: Base-Base interactions energy: -2100.527 where: short stacking energy: -865.734 Base-Backbone interact. energy: -5.849 local terms energy: -934.128725 where: bonds (distance) C4'-P energy: -162.551 bonds (distance) P-C4' energy: -165.870 flat angles C4'-P-C4' energy: -195.873 flat angles P-C4'-P energy: -139.824 tors. eta vs tors. theta energy: -270.011 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2965.389427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.077542 (E_RNA) where: Base-Base interactions energy: -2036.190 where: short stacking energy: -804.973 Base-Backbone interact. energy: -0.654 local terms energy: -931.233592 where: bonds (distance) C4'-P energy: -159.032 bonds (distance) P-C4' energy: -171.525 flat angles C4'-P-C4' energy: -201.359 flat angles P-C4'-P energy: -132.833 tors. eta vs tors. theta energy: -266.484 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2740.364239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.364239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.293620 (E_RNA) where: Base-Base interactions energy: -1886.080 where: short stacking energy: -772.464 Base-Backbone interact. energy: -2.665 local terms energy: -855.548193 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -160.839 flat angles C4'-P-C4' energy: -183.718 flat angles P-C4'-P energy: -117.428 tors. eta vs tors. theta energy: -245.310 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2630.953935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.953935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.369461 (E_RNA) where: Base-Base interactions energy: -1805.530 where: short stacking energy: -748.744 Base-Backbone interact. energy: -0.529 local terms energy: -831.309725 where: bonds (distance) C4'-P energy: -150.624 bonds (distance) P-C4' energy: -154.419 flat angles C4'-P-C4' energy: -175.846 flat angles P-C4'-P energy: -127.973 tors. eta vs tors. theta energy: -222.448 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2514.442714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.442714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.504573 (E_RNA) where: Base-Base interactions energy: -1713.037 where: short stacking energy: -697.177 Base-Backbone interact. energy: -1.052 local terms energy: -806.415577 where: bonds (distance) C4'-P energy: -143.482 bonds (distance) P-C4' energy: -167.779 flat angles C4'-P-C4' energy: -177.813 flat angles P-C4'-P energy: -96.226 tors. eta vs tors. theta energy: -221.114 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2383.306033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.306033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.145199 (E_RNA) where: Base-Base interactions energy: -1605.040 where: short stacking energy: -641.985 Base-Backbone interact. energy: -1.532 local terms energy: -792.573531 where: bonds (distance) C4'-P energy: -146.510 bonds (distance) P-C4' energy: -148.823 flat angles C4'-P-C4' energy: -172.871 flat angles P-C4'-P energy: -122.661 tors. eta vs tors. theta energy: -201.709 Dist. restrs. and SS energy: 15.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2041.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.267278 (E_RNA) where: Base-Base interactions energy: -1384.640 where: short stacking energy: -572.490 Base-Backbone interact. energy: -1.118 local terms energy: -679.509201 where: bonds (distance) C4'-P energy: -145.078 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -172.355 flat angles P-C4'-P energy: -75.571 tors. eta vs tors. theta energy: -162.639 Dist. restrs. and SS energy: 24.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1968.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.031192 (E_RNA) where: Base-Base interactions energy: -1325.240 where: short stacking energy: -538.257 Base-Backbone interact. energy: -4.108 local terms energy: -669.682910 where: bonds (distance) C4'-P energy: -135.381 bonds (distance) P-C4' energy: -140.839 flat angles C4'-P-C4' energy: -159.232 flat angles P-C4'-P energy: -92.885 tors. eta vs tors. theta energy: -141.345 Dist. restrs. and SS energy: 30.266 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3277.865694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.865694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.264655 (E_RNA) where: Base-Base interactions energy: -2267.709 where: short stacking energy: -888.849 Base-Backbone interact. energy: -4.002 local terms energy: -1008.553666 where: bonds (distance) C4'-P energy: -174.024 bonds (distance) P-C4' energy: -214.552 flat angles C4'-P-C4' energy: -206.654 flat angles P-C4'-P energy: -131.337 tors. eta vs tors. theta energy: -281.986 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -3107.579480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.579480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.713667 (E_RNA) where: Base-Base interactions energy: -2173.843 where: short stacking energy: -878.356 Base-Backbone interact. energy: -3.784 local terms energy: -933.086731 where: bonds (distance) C4'-P energy: -160.054 bonds (distance) P-C4' energy: -165.556 flat angles C4'-P-C4' energy: -196.369 flat angles P-C4'-P energy: -139.547 tors. eta vs tors. theta energy: -271.561 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -3085.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.671993 (E_RNA) where: Base-Base interactions energy: -2122.841 where: short stacking energy: -876.682 Base-Backbone interact. energy: -4.449 local terms energy: -962.381822 where: bonds (distance) C4'-P energy: -172.553 bonds (distance) P-C4' energy: -169.658 flat angles C4'-P-C4' energy: -206.427 flat angles P-C4'-P energy: -136.918 tors. eta vs tors. theta energy: -276.827 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2967.641444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.641444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.406022 (E_RNA) where: Base-Base interactions energy: -2052.727 where: short stacking energy: -796.203 Base-Backbone interact. energy: -4.520 local terms energy: -916.159329 where: bonds (distance) C4'-P energy: -160.244 bonds (distance) P-C4' energy: -187.865 flat angles C4'-P-C4' energy: -190.038 flat angles P-C4'-P energy: -132.409 tors. eta vs tors. theta energy: -245.602 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2804.476903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.476903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.666490 (E_RNA) where: Base-Base interactions energy: -1913.160 where: short stacking energy: -809.820 Base-Backbone interact. energy: -3.232 local terms energy: -892.274320 where: bonds (distance) C4'-P energy: -164.118 bonds (distance) P-C4' energy: -151.294 flat angles C4'-P-C4' energy: -191.580 flat angles P-C4'-P energy: -131.540 tors. eta vs tors. theta energy: -253.742 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2643.149332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.149332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.305890 (E_RNA) where: Base-Base interactions energy: -1833.003 where: short stacking energy: -767.604 Base-Backbone interact. energy: 2.968 local terms energy: -817.270916 where: bonds (distance) C4'-P energy: -157.632 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -177.155 flat angles P-C4'-P energy: -107.878 tors. eta vs tors. theta energy: -228.461 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2507.400847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.400847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.871344 (E_RNA) where: Base-Base interactions energy: -1750.614 where: short stacking energy: -673.193 Base-Backbone interact. energy: -1.586 local terms energy: -759.671098 where: bonds (distance) C4'-P energy: -147.465 bonds (distance) P-C4' energy: -154.956 flat angles C4'-P-C4' energy: -153.978 flat angles P-C4'-P energy: -101.423 tors. eta vs tors. theta energy: -201.850 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2418.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.149951 (E_RNA) where: Base-Base interactions energy: -1677.883 where: short stacking energy: -714.557 Base-Backbone interact. energy: 0.304 local terms energy: -752.570593 where: bonds (distance) C4'-P energy: -119.513 bonds (distance) P-C4' energy: -154.319 flat angles C4'-P-C4' energy: -165.258 flat angles P-C4'-P energy: -99.118 tors. eta vs tors. theta energy: -214.362 Dist. restrs. and SS energy: 11.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2072.720203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.720203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.006224 (E_RNA) where: Base-Base interactions energy: -1434.234 where: short stacking energy: -561.265 Base-Backbone interact. energy: 1.640 local terms energy: -667.411640 where: bonds (distance) C4'-P energy: -146.309 bonds (distance) P-C4' energy: -150.491 flat angles C4'-P-C4' energy: -153.919 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -140.291 Dist. restrs. and SS energy: 27.286 (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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -2022.054861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.751066 (E_RNA) where: Base-Base interactions energy: -1376.290 where: short stacking energy: -557.521 Base-Backbone interact. energy: -3.544 local terms energy: -676.917430 where: bonds (distance) C4'-P energy: -140.770 bonds (distance) P-C4' energy: -157.693 flat angles C4'-P-C4' energy: -137.440 flat angles P-C4'-P energy: -81.711 tors. eta vs tors. theta energy: -159.303 Dist. restrs. and SS energy: 34.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3293.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.720384 (E_RNA) where: Base-Base interactions energy: -2265.572 where: short stacking energy: -920.488 Base-Backbone interact. energy: -3.946 local terms energy: -1027.201795 where: bonds (distance) C4'-P energy: -178.714 bonds (distance) P-C4' energy: -192.443 flat angles C4'-P-C4' energy: -219.933 flat angles P-C4'-P energy: -140.203 tors. eta vs tors. theta energy: -295.908 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -3112.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.906402 (E_RNA) where: Base-Base interactions energy: -2114.855 where: short stacking energy: -875.754 Base-Backbone interact. energy: -4.112 local terms energy: -998.938986 where: bonds (distance) C4'-P energy: -195.198 bonds (distance) P-C4' energy: -170.293 flat angles C4'-P-C4' energy: -213.636 flat angles P-C4'-P energy: -140.489 tors. eta vs tors. theta energy: -279.323 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -3046.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.755578 (E_RNA) where: Base-Base interactions energy: -2092.323 where: short stacking energy: -854.666 Base-Backbone interact. energy: 0.784 local terms energy: -960.216681 where: bonds (distance) C4'-P energy: -178.811 bonds (distance) P-C4' energy: -171.205 flat angles C4'-P-C4' energy: -193.732 flat angles P-C4'-P energy: -135.676 tors. eta vs tors. theta energy: -280.794 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -3011.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.378514 (E_RNA) where: Base-Base interactions energy: -2106.628 where: short stacking energy: -840.033 Base-Backbone interact. energy: -4.766 local terms energy: -904.984708 where: bonds (distance) C4'-P energy: -150.361 bonds (distance) P-C4' energy: -154.148 flat angles C4'-P-C4' energy: -190.470 flat angles P-C4'-P energy: -133.279 tors. eta vs tors. theta energy: -276.727 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2792.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.081221 (E_RNA) where: Base-Base interactions energy: -1914.840 where: short stacking energy: -796.022 Base-Backbone interact. energy: 0.799 local terms energy: -882.040223 where: bonds (distance) C4'-P energy: -149.317 bonds (distance) P-C4' energy: -162.649 flat angles C4'-P-C4' energy: -201.986 flat angles P-C4'-P energy: -108.889 tors. eta vs tors. theta energy: -259.199 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2661.406595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.406595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.116277 (E_RNA) where: Base-Base interactions energy: -1832.139 where: short stacking energy: -730.190 Base-Backbone interact. energy: -1.428 local terms energy: -832.549396 where: bonds (distance) C4'-P energy: -144.370 bonds (distance) P-C4' energy: -149.394 flat angles C4'-P-C4' energy: -196.690 flat angles P-C4'-P energy: -111.252 tors. eta vs tors. theta energy: -230.843 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2484.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.796692 (E_RNA) where: Base-Base interactions energy: -1683.188 where: short stacking energy: -692.957 Base-Backbone interact. energy: 4.287 local terms energy: -811.895890 where: bonds (distance) C4'-P energy: -161.780 bonds (distance) P-C4' energy: -171.554 flat angles C4'-P-C4' energy: -175.403 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -203.030 Dist. restrs. and SS energy: 6.578 (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: 429 Temperature: 1.250000 Total energy: -2354.300605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.622304 (E_RNA) where: Base-Base interactions energy: -1583.577 where: short stacking energy: -634.474 Base-Backbone interact. energy: -1.785 local terms energy: -779.260453 where: bonds (distance) C4'-P energy: -148.879 bonds (distance) P-C4' energy: -173.313 flat angles C4'-P-C4' energy: -167.778 flat angles P-C4'-P energy: -103.125 tors. eta vs tors. theta energy: -186.166 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2059.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.595006 (E_RNA) where: Base-Base interactions energy: -1420.380 where: short stacking energy: -560.188 Base-Backbone interact. energy: -2.784 local terms energy: -665.431052 where: bonds (distance) C4'-P energy: -158.606 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -77.914 tors. eta vs tors. theta energy: -155.091 Dist. restrs. and SS energy: 29.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1985.637928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.637928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.229486 (E_RNA) where: Base-Base interactions energy: -1354.548 where: short stacking energy: -518.536 Base-Backbone interact. energy: -2.662 local terms energy: -646.020167 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -147.057 flat angles C4'-P-C4' energy: -154.342 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -149.397 Dist. restrs. and SS energy: 17.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3263.876065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.876065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.046679 (E_RNA) where: Base-Base interactions energy: -2261.848 where: short stacking energy: -921.531 Base-Backbone interact. energy: -0.009 local terms energy: -1004.189569 where: bonds (distance) C4'-P energy: -177.693 bonds (distance) P-C4' energy: -181.083 flat angles C4'-P-C4' energy: -204.123 flat angles P-C4'-P energy: -144.001 tors. eta vs tors. theta energy: -297.289 Dist. restrs. and SS energy: 2.171 (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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -3097.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.844980 (E_RNA) where: Base-Base interactions energy: -2154.277 where: short stacking energy: -881.081 Base-Backbone interact. energy: -0.796 local terms energy: -945.771126 where: bonds (distance) C4'-P energy: -155.755 bonds (distance) P-C4' energy: -150.310 flat angles C4'-P-C4' energy: -206.752 flat angles P-C4'-P energy: -143.843 tors. eta vs tors. theta energy: -289.110 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -3077.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.754289 (E_RNA) where: Base-Base interactions energy: -2124.354 where: short stacking energy: -878.342 Base-Backbone interact. energy: -1.701 local terms energy: -954.698962 where: bonds (distance) C4'-P energy: -173.841 bonds (distance) P-C4' energy: -169.498 flat angles C4'-P-C4' energy: -200.203 flat angles P-C4'-P energy: -135.621 tors. eta vs tors. theta energy: -275.536 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2994.511492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.511492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.855136 (E_RNA) where: Base-Base interactions energy: -2074.509 where: short stacking energy: -836.746 Base-Backbone interact. energy: -6.791 local terms energy: -916.555065 where: bonds (distance) C4'-P energy: -157.629 bonds (distance) P-C4' energy: -163.016 flat angles C4'-P-C4' energy: -195.953 flat angles P-C4'-P energy: -127.703 tors. eta vs tors. theta energy: -272.254 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2745.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.515448 (E_RNA) where: Base-Base interactions energy: -1872.570 where: short stacking energy: -778.263 Base-Backbone interact. energy: 0.830 local terms energy: -878.775468 where: bonds (distance) C4'-P energy: -155.088 bonds (distance) P-C4' energy: -154.475 flat angles C4'-P-C4' energy: -204.037 flat angles P-C4'-P energy: -137.376 tors. eta vs tors. theta energy: -227.800 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2702.363243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.363243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.373793 (E_RNA) where: Base-Base interactions energy: -1847.831 where: short stacking energy: -775.890 Base-Backbone interact. energy: -4.321 local terms energy: -854.222417 where: bonds (distance) C4'-P energy: -138.450 bonds (distance) P-C4' energy: -162.619 flat angles C4'-P-C4' energy: -181.771 flat angles P-C4'-P energy: -129.431 tors. eta vs tors. theta energy: -241.952 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2508.676648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.676648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.514171 (E_RNA) where: Base-Base interactions energy: -1698.478 where: short stacking energy: -709.597 Base-Backbone interact. energy: -3.266 local terms energy: -814.769874 where: bonds (distance) C4'-P energy: -175.083 bonds (distance) P-C4' energy: -140.616 flat angles C4'-P-C4' energy: -174.288 flat angles P-C4'-P energy: -103.461 tors. eta vs tors. theta energy: -221.322 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2327.040625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.040625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.577549 (E_RNA) where: Base-Base interactions energy: -1599.991 where: short stacking energy: -688.540 Base-Backbone interact. energy: -1.036 local terms energy: -731.550391 where: bonds (distance) C4'-P energy: -116.551 bonds (distance) P-C4' energy: -152.062 flat angles C4'-P-C4' energy: -155.680 flat angles P-C4'-P energy: -93.349 tors. eta vs tors. theta energy: -213.909 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2095.031013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.031013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.721437 (E_RNA) where: Base-Base interactions energy: -1404.751 where: short stacking energy: -536.619 Base-Backbone interact. energy: 9.700 local terms energy: -713.670452 where: bonds (distance) C4'-P energy: -137.745 bonds (distance) P-C4' energy: -152.409 flat angles C4'-P-C4' energy: -180.577 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -151.889 Dist. restrs. and SS energy: 13.690 (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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1952.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.645322 (E_RNA) where: Base-Base interactions energy: -1286.559 where: short stacking energy: -528.730 Base-Backbone interact. energy: -2.367 local terms energy: -684.719264 where: bonds (distance) C4'-P energy: -130.713 bonds (distance) P-C4' energy: -152.570 flat angles C4'-P-C4' energy: -160.608 flat angles P-C4'-P energy: -95.772 tors. eta vs tors. theta energy: -145.057 Dist. restrs. and SS energy: 21.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3264.281504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.281504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.380631 (E_RNA) where: Base-Base interactions energy: -2280.076 where: short stacking energy: -936.903 Base-Backbone interact. energy: -2.790 local terms energy: -985.515139 where: bonds (distance) C4'-P energy: -193.338 bonds (distance) P-C4' energy: -158.859 flat angles C4'-P-C4' energy: -206.509 flat angles P-C4'-P energy: -131.542 tors. eta vs tors. theta energy: -295.267 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -3176.094096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.094096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.065696 (E_RNA) where: Base-Base interactions energy: -2205.454 where: short stacking energy: -925.446 Base-Backbone interact. energy: -5.548 local terms energy: -968.063378 where: bonds (distance) C4'-P energy: -173.971 bonds (distance) P-C4' energy: -158.872 flat angles C4'-P-C4' energy: -204.095 flat angles P-C4'-P energy: -135.814 tors. eta vs tors. theta energy: -295.311 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -3071.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.981253 (E_RNA) where: Base-Base interactions energy: -2147.334 where: short stacking energy: -885.282 Base-Backbone interact. energy: -0.851 local terms energy: -927.795768 where: bonds (distance) C4'-P energy: -170.006 bonds (distance) P-C4' energy: -159.313 flat angles C4'-P-C4' energy: -194.666 flat angles P-C4'-P energy: -118.449 tors. eta vs tors. theta energy: -285.362 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -3012.275842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.275842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.628231 (E_RNA) where: Base-Base interactions energy: -2073.221 where: short stacking energy: -841.236 Base-Backbone interact. energy: -4.465 local terms energy: -939.942187 where: bonds (distance) C4'-P energy: -169.929 bonds (distance) P-C4' energy: -178.574 flat angles C4'-P-C4' energy: -205.051 flat angles P-C4'-P energy: -127.284 tors. eta vs tors. theta energy: -259.104 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2697.066850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.066850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.296865 (E_RNA) where: Base-Base interactions energy: -1841.076 where: short stacking energy: -768.784 Base-Backbone interact. energy: -3.309 local terms energy: -859.911735 where: bonds (distance) C4'-P energy: -181.613 bonds (distance) P-C4' energy: -144.345 flat angles C4'-P-C4' energy: -176.439 flat angles P-C4'-P energy: -125.963 tors. eta vs tors. theta energy: -231.552 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2691.801131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.801131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.228913 (E_RNA) where: Base-Base interactions energy: -1852.812 where: short stacking energy: -775.380 Base-Backbone interact. energy: 2.706 local terms energy: -845.123366 where: bonds (distance) C4'-P energy: -142.362 bonds (distance) P-C4' energy: -155.880 flat angles C4'-P-C4' energy: -176.846 flat angles P-C4'-P energy: -117.828 tors. eta vs tors. theta energy: -252.206 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2470.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.180583 (E_RNA) where: Base-Base interactions energy: -1692.493 where: short stacking energy: -656.520 Base-Backbone interact. energy: -2.260 local terms energy: -781.427630 where: bonds (distance) C4'-P energy: -164.177 bonds (distance) P-C4' energy: -151.164 flat angles C4'-P-C4' energy: -160.743 flat angles P-C4'-P energy: -110.428 tors. eta vs tors. theta energy: -194.916 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2341.460639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.460639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.363161 (E_RNA) where: Base-Base interactions energy: -1564.800 where: short stacking energy: -643.491 Base-Backbone interact. energy: 0.248 local terms energy: -781.812117 where: bonds (distance) C4'-P energy: -142.869 bonds (distance) P-C4' energy: -163.350 flat angles C4'-P-C4' energy: -168.947 flat angles P-C4'-P energy: -112.441 tors. eta vs tors. theta energy: -194.205 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2095.682009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.682009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.401916 (E_RNA) where: Base-Base interactions energy: -1435.404 where: short stacking energy: -550.568 Base-Backbone interact. energy: -0.079 local terms energy: -678.918849 where: bonds (distance) C4'-P energy: -137.860 bonds (distance) P-C4' energy: -145.206 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -80.680 tors. eta vs tors. theta energy: -157.029 Dist. restrs. and SS energy: 18.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1920.955507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.955507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.052245 (E_RNA) where: Base-Base interactions energy: -1313.982 where: short stacking energy: -537.629 Base-Backbone interact. energy: -1.449 local terms energy: -637.621317 where: bonds (distance) C4'-P energy: -139.275 bonds (distance) P-C4' energy: -130.771 flat angles C4'-P-C4' energy: -130.781 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -149.932 Dist. restrs. and SS energy: 32.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3253.168034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.168034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3257.805092 (E_RNA) where: Base-Base interactions energy: -2224.999 where: short stacking energy: -901.277 Base-Backbone interact. energy: -4.285 local terms energy: -1028.521449 where: bonds (distance) C4'-P energy: -182.116 bonds (distance) P-C4' energy: -190.567 flat angles C4'-P-C4' energy: -214.441 flat angles P-C4'-P energy: -140.245 tors. eta vs tors. theta energy: -301.153 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -3153.607850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.607850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.669958 (E_RNA) where: Base-Base interactions energy: -2197.385 where: short stacking energy: -922.118 Base-Backbone interact. energy: 1.492 local terms energy: -961.777027 where: bonds (distance) C4'-P energy: -157.821 bonds (distance) P-C4' energy: -175.087 flat angles C4'-P-C4' energy: -206.065 flat angles P-C4'-P energy: -141.832 tors. eta vs tors. theta energy: -280.972 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -3022.827154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.827154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.845154 (E_RNA) where: Base-Base interactions energy: -2087.410 where: short stacking energy: -832.905 Base-Backbone interact. energy: -1.245 local terms energy: -939.190829 where: bonds (distance) C4'-P energy: -164.131 bonds (distance) P-C4' energy: -165.908 flat angles C4'-P-C4' energy: -198.309 flat angles P-C4'-P energy: -143.684 tors. eta vs tors. theta energy: -267.159 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -3023.717243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.717243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.279071 (E_RNA) where: Base-Base interactions energy: -2113.959 where: short stacking energy: -850.574 Base-Backbone interact. energy: -4.427 local terms energy: -908.892556 where: bonds (distance) C4'-P energy: -165.367 bonds (distance) P-C4' energy: -151.964 flat angles C4'-P-C4' energy: -202.669 flat angles P-C4'-P energy: -132.937 tors. eta vs tors. theta energy: -255.955 Dist. restrs. and SS energy: 3.562 (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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2712.314249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.314249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.894092 (E_RNA) where: Base-Base interactions energy: -1879.103 where: short stacking energy: -795.041 Base-Backbone interact. energy: 5.954 local terms energy: -846.745345 where: bonds (distance) C4'-P energy: -147.672 bonds (distance) P-C4' energy: -171.380 flat angles C4'-P-C4' energy: -188.835 flat angles P-C4'-P energy: -109.674 tors. eta vs tors. theta energy: -229.184 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2690.327010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.327010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.457652 (E_RNA) where: Base-Base interactions energy: -1824.880 where: short stacking energy: -754.327 Base-Backbone interact. energy: 2.034 local terms energy: -870.611780 where: bonds (distance) C4'-P energy: -156.027 bonds (distance) P-C4' energy: -158.337 flat angles C4'-P-C4' energy: -171.972 flat angles P-C4'-P energy: -131.959 tors. eta vs tors. theta energy: -252.318 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2500.234407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.234407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.924076 (E_RNA) where: Base-Base interactions energy: -1717.399 where: short stacking energy: -709.818 Base-Backbone interact. energy: -3.515 local terms energy: -785.010657 where: bonds (distance) C4'-P energy: -133.049 bonds (distance) P-C4' energy: -155.852 flat angles C4'-P-C4' energy: -172.252 flat angles P-C4'-P energy: -111.147 tors. eta vs tors. theta energy: -212.712 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2310.127145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.127145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.108092 (E_RNA) where: Base-Base interactions energy: -1589.829 where: short stacking energy: -653.989 Base-Backbone interact. energy: 0.842 local terms energy: -729.121167 where: bonds (distance) C4'-P energy: -134.060 bonds (distance) P-C4' energy: -139.940 flat angles C4'-P-C4' energy: -146.046 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -204.397 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2173.055935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.055935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.412226 (E_RNA) where: Base-Base interactions energy: -1446.688 where: short stacking energy: -607.735 Base-Backbone interact. energy: 1.349 local terms energy: -742.072901 where: bonds (distance) C4'-P energy: -157.365 bonds (distance) P-C4' energy: -162.987 flat angles C4'-P-C4' energy: -146.023 flat angles P-C4'-P energy: -97.746 tors. eta vs tors. theta energy: -177.952 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1968.642781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.642781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.625589 (E_RNA) where: Base-Base interactions energy: -1368.901 where: short stacking energy: -547.713 Base-Backbone interact. energy: -2.631 local terms energy: -622.093610 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -115.148 flat angles C4'-P-C4' energy: -127.902 flat angles P-C4'-P energy: -90.782 tors. eta vs tors. theta energy: -155.650 Dist. restrs. and SS energy: 24.983 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3270.117217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.117217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.777897 (E_RNA) where: Base-Base interactions energy: -2249.885 where: short stacking energy: -933.034 Base-Backbone interact. energy: -4.752 local terms energy: -1018.140980 where: bonds (distance) C4'-P energy: -180.418 bonds (distance) P-C4' energy: -195.360 flat angles C4'-P-C4' energy: -208.370 flat angles P-C4'-P energy: -137.996 tors. eta vs tors. theta energy: -295.997 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -3126.736051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.736051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.928394 (E_RNA) where: Base-Base interactions energy: -2141.052 where: short stacking energy: -910.925 Base-Backbone interact. energy: -4.893 local terms energy: -983.983867 where: bonds (distance) C4'-P energy: -183.124 bonds (distance) P-C4' energy: -175.391 flat angles C4'-P-C4' energy: -207.032 flat angles P-C4'-P energy: -144.500 tors. eta vs tors. theta energy: -273.937 Dist. restrs. and SS energy: 3.192 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -3004.764163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.764163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.047157 (E_RNA) where: Base-Base interactions energy: -2063.603 where: short stacking energy: -822.981 Base-Backbone interact. energy: -0.287 local terms energy: -945.157274 where: bonds (distance) C4'-P energy: -159.783 bonds (distance) P-C4' energy: -190.266 flat angles C4'-P-C4' energy: -197.954 flat angles P-C4'-P energy: -132.662 tors. eta vs tors. theta energy: -264.493 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2912.271717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.271717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.486593 (E_RNA) where: Base-Base interactions energy: -2026.565 where: short stacking energy: -824.083 Base-Backbone interact. energy: -2.447 local terms energy: -885.474340 where: bonds (distance) C4'-P energy: -163.917 bonds (distance) P-C4' energy: -176.905 flat angles C4'-P-C4' energy: -173.027 flat angles P-C4'-P energy: -117.824 tors. eta vs tors. theta energy: -253.801 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2761.708662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.708662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.817983 (E_RNA) where: Base-Base interactions energy: -1935.036 where: short stacking energy: -784.808 Base-Backbone interact. energy: -0.328 local terms energy: -831.453940 where: bonds (distance) C4'-P energy: -167.762 bonds (distance) P-C4' energy: -141.065 flat angles C4'-P-C4' energy: -174.913 flat angles P-C4'-P energy: -112.832 tors. eta vs tors. theta energy: -234.881 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2673.351267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.865825 (E_RNA) where: Base-Base interactions energy: -1856.637 where: short stacking energy: -757.757 Base-Backbone interact. energy: -3.259 local terms energy: -816.970076 where: bonds (distance) C4'-P energy: -159.470 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -178.738 flat angles P-C4'-P energy: -118.625 tors. eta vs tors. theta energy: -237.335 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2484.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.879380 (E_RNA) where: Base-Base interactions energy: -1698.954 where: short stacking energy: -669.665 Base-Backbone interact. energy: -1.000 local terms energy: -788.925325 where: bonds (distance) C4'-P energy: -136.204 bonds (distance) P-C4' energy: -158.308 flat angles C4'-P-C4' energy: -175.452 flat angles P-C4'-P energy: -109.513 tors. eta vs tors. theta energy: -209.448 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2282.270557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.270557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.688065 (E_RNA) where: Base-Base interactions energy: -1566.841 where: short stacking energy: -610.041 Base-Backbone interact. energy: 0.626 local terms energy: -726.472667 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -156.221 flat angles C4'-P-C4' energy: -156.289 flat angles P-C4'-P energy: -107.045 tors. eta vs tors. theta energy: -175.169 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2176.886315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.886315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.508390 (E_RNA) where: Base-Base interactions energy: -1458.964 where: short stacking energy: -601.922 Base-Backbone interact. energy: -2.169 local terms energy: -740.375693 where: bonds (distance) C4'-P energy: -156.681 bonds (distance) P-C4' energy: -158.750 flat angles C4'-P-C4' energy: -153.587 flat angles P-C4'-P energy: -100.083 tors. eta vs tors. theta energy: -171.274 Dist. restrs. and SS energy: 24.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1918.583980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.583980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.199176 (E_RNA) where: Base-Base interactions energy: -1277.691 where: short stacking energy: -531.305 Base-Backbone interact. energy: 2.564 local terms energy: -674.072763 where: bonds (distance) C4'-P energy: -141.003 bonds (distance) P-C4' energy: -168.562 flat angles C4'-P-C4' energy: -148.202 flat angles P-C4'-P energy: -79.629 tors. eta vs tors. theta energy: -136.677 Dist. restrs. and SS energy: 30.615 (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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3306.569976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.569976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.112409 (E_RNA) where: Base-Base interactions energy: -2313.965 where: short stacking energy: -929.279 Base-Backbone interact. energy: -0.152 local terms energy: -994.995548 where: bonds (distance) C4'-P energy: -181.624 bonds (distance) P-C4' energy: -167.538 flat angles C4'-P-C4' energy: -208.296 flat angles P-C4'-P energy: -143.359 tors. eta vs tors. theta energy: -294.178 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -3133.663639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.663639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.018183 (E_RNA) where: Base-Base interactions energy: -2151.597 where: short stacking energy: -890.551 Base-Backbone interact. energy: -3.417 local terms energy: -983.004285 where: bonds (distance) C4'-P energy: -166.447 bonds (distance) P-C4' energy: -194.176 flat angles C4'-P-C4' energy: -192.922 flat angles P-C4'-P energy: -143.506 tors. eta vs tors. theta energy: -285.953 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -3057.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.981428 (E_RNA) where: Base-Base interactions energy: -2130.691 where: short stacking energy: -863.902 Base-Backbone interact. energy: -0.667 local terms energy: -929.623919 where: bonds (distance) C4'-P energy: -160.913 bonds (distance) P-C4' energy: -176.771 flat angles C4'-P-C4' energy: -195.360 flat angles P-C4'-P energy: -119.129 tors. eta vs tors. theta energy: -277.450 Dist. restrs. and SS energy: 3.782 (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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2914.870634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.870634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.790338 (E_RNA) where: Base-Base interactions energy: -2001.304 where: short stacking energy: -807.580 Base-Backbone interact. energy: -4.509 local terms energy: -912.976533 where: bonds (distance) C4'-P energy: -172.097 bonds (distance) P-C4' energy: -170.899 flat angles C4'-P-C4' energy: -188.103 flat angles P-C4'-P energy: -126.748 tors. eta vs tors. theta energy: -255.130 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2783.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.567913 (E_RNA) where: Base-Base interactions energy: -1964.288 where: short stacking energy: -803.194 Base-Backbone interact. energy: -0.398 local terms energy: -823.882010 where: bonds (distance) C4'-P energy: -138.595 bonds (distance) P-C4' energy: -130.413 flat angles C4'-P-C4' energy: -191.142 flat angles P-C4'-P energy: -103.356 tors. eta vs tors. theta energy: -260.376 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2671.375659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.375659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.619477 (E_RNA) where: Base-Base interactions energy: -1848.589 where: short stacking energy: -763.578 Base-Backbone interact. energy: -2.167 local terms energy: -825.863207 where: bonds (distance) C4'-P energy: -147.846 bonds (distance) P-C4' energy: -154.381 flat angles C4'-P-C4' energy: -177.205 flat angles P-C4'-P energy: -112.251 tors. eta vs tors. theta energy: -234.180 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2476.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.357974 (E_RNA) where: Base-Base interactions energy: -1680.107 where: short stacking energy: -662.320 Base-Backbone interact. energy: 1.008 local terms energy: -802.259880 where: bonds (distance) C4'-P energy: -142.156 bonds (distance) P-C4' energy: -159.010 flat angles C4'-P-C4' energy: -178.446 flat angles P-C4'-P energy: -118.275 tors. eta vs tors. theta energy: -204.373 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2351.831677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.831677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.783256 (E_RNA) where: Base-Base interactions energy: -1602.209 where: short stacking energy: -661.857 Base-Backbone interact. energy: 0.277 local terms energy: -760.851181 where: bonds (distance) C4'-P energy: -146.390 bonds (distance) P-C4' energy: -141.628 flat angles C4'-P-C4' energy: -168.971 flat angles P-C4'-P energy: -100.442 tors. eta vs tors. theta energy: -203.421 Dist. restrs. and SS energy: 10.952 (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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2204.926074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.926074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.094839 (E_RNA) where: Base-Base interactions energy: -1499.971 where: short stacking energy: -620.797 Base-Backbone interact. energy: -5.162 local terms energy: -709.962084 where: bonds (distance) C4'-P energy: -127.051 bonds (distance) P-C4' energy: -156.399 flat angles C4'-P-C4' energy: -172.464 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -186.199 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1941.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.072175 (E_RNA) where: Base-Base interactions energy: -1287.792 where: short stacking energy: -527.527 Base-Backbone interact. energy: -0.441 local terms energy: -681.839237 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -142.986 flat angles C4'-P-C4' energy: -178.527 flat angles P-C4'-P energy: -97.325 tors. eta vs tors. theta energy: -138.445 Dist. restrs. and SS energy: 28.914 (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: 435 Temperature: 0.900000 Total energy: -3282.113100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.613795 (E_RNA) where: Base-Base interactions energy: -2255.410 where: short stacking energy: -931.101 Base-Backbone interact. energy: -1.876 local terms energy: -1030.327487 where: bonds (distance) C4'-P energy: -175.380 bonds (distance) P-C4' energy: -179.198 flat angles C4'-P-C4' energy: -216.702 flat angles P-C4'-P energy: -158.448 tors. eta vs tors. theta energy: -300.599 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -3151.459433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.459433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.716260 (E_RNA) where: Base-Base interactions energy: -2180.937 where: short stacking energy: -906.789 Base-Backbone interact. energy: -1.465 local terms energy: -972.314656 where: bonds (distance) C4'-P energy: -178.981 bonds (distance) P-C4' energy: -162.629 flat angles C4'-P-C4' energy: -207.205 flat angles P-C4'-P energy: -139.722 tors. eta vs tors. theta energy: -283.777 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -3060.638040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.638040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.790605 (E_RNA) where: Base-Base interactions energy: -2115.521 where: short stacking energy: -883.679 Base-Backbone interact. energy: -0.918 local terms energy: -947.352502 where: bonds (distance) C4'-P energy: -172.014 bonds (distance) P-C4' energy: -169.030 flat angles C4'-P-C4' energy: -204.394 flat angles P-C4'-P energy: -126.261 tors. eta vs tors. theta energy: -275.653 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2962.719595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.719595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.848978 (E_RNA) where: Base-Base interactions energy: -2066.190 where: short stacking energy: -814.402 Base-Backbone interact. energy: -5.887 local terms energy: -895.772480 where: bonds (distance) C4'-P energy: -173.037 bonds (distance) P-C4' energy: -166.919 flat angles C4'-P-C4' energy: -194.733 flat angles P-C4'-P energy: -126.414 tors. eta vs tors. theta energy: -234.669 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2792.548789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.921409 (E_RNA) where: Base-Base interactions energy: -1906.429 where: short stacking energy: -786.793 Base-Backbone interact. energy: 0.355 local terms energy: -892.848176 where: bonds (distance) C4'-P energy: -147.673 bonds (distance) P-C4' energy: -169.516 flat angles C4'-P-C4' energy: -186.054 flat angles P-C4'-P energy: -144.352 tors. eta vs tors. theta energy: -245.252 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2630.548187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.126593 (E_RNA) where: Base-Base interactions energy: -1794.571 where: short stacking energy: -746.060 Base-Backbone interact. energy: -2.515 local terms energy: -839.041458 where: bonds (distance) C4'-P energy: -152.819 bonds (distance) P-C4' energy: -153.044 flat angles C4'-P-C4' energy: -185.593 flat angles P-C4'-P energy: -121.147 tors. eta vs tors. theta energy: -226.438 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2463.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.670957 (E_RNA) where: Base-Base interactions energy: -1695.370 where: short stacking energy: -682.970 Base-Backbone interact. energy: -0.216 local terms energy: -775.085087 where: bonds (distance) C4'-P energy: -159.448 bonds (distance) P-C4' energy: -140.713 flat angles C4'-P-C4' energy: -178.142 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -203.271 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2341.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.566214 (E_RNA) where: Base-Base interactions energy: -1611.667 where: short stacking energy: -665.250 Base-Backbone interact. energy: 0.428 local terms energy: -737.328116 where: bonds (distance) C4'-P energy: -143.969 bonds (distance) P-C4' energy: -136.617 flat angles C4'-P-C4' energy: -155.786 flat angles P-C4'-P energy: -98.235 tors. eta vs tors. theta energy: -202.722 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2175.875790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.875790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.921355 (E_RNA) where: Base-Base interactions energy: -1492.275 where: short stacking energy: -598.429 Base-Backbone interact. energy: -1.554 local terms energy: -703.092725 where: bonds (distance) C4'-P energy: -135.752 bonds (distance) P-C4' energy: -147.846 flat angles C4'-P-C4' energy: -127.388 flat angles P-C4'-P energy: -113.602 tors. eta vs tors. theta energy: -178.504 Dist. restrs. and SS energy: 21.046 (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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1983.333149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.333149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.591790 (E_RNA) where: Base-Base interactions energy: -1337.652 where: short stacking energy: -530.124 Base-Backbone interact. energy: -3.332 local terms energy: -670.607910 where: bonds (distance) C4'-P energy: -145.793 bonds (distance) P-C4' energy: -141.068 flat angles C4'-P-C4' energy: -152.982 flat angles P-C4'-P energy: -84.528 tors. eta vs tors. theta energy: -146.236 Dist. restrs. and SS energy: 28.259 (S_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: 436 Temperature: 0.900000 Total energy: -3258.398963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.398963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.289693 (E_RNA) where: Base-Base interactions energy: -2271.768 where: short stacking energy: -897.468 Base-Backbone interact. energy: -10.349 local terms energy: -979.172904 where: bonds (distance) C4'-P energy: -168.371 bonds (distance) P-C4' energy: -175.079 flat angles C4'-P-C4' energy: -202.822 flat angles P-C4'-P energy: -140.092 tors. eta vs tors. theta energy: -292.809 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -3132.236340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.236340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.429087 (E_RNA) where: Base-Base interactions energy: -2183.363 where: short stacking energy: -908.805 Base-Backbone interact. energy: 0.352 local terms energy: -952.417772 where: bonds (distance) C4'-P energy: -145.830 bonds (distance) P-C4' energy: -183.087 flat angles C4'-P-C4' energy: -204.547 flat angles P-C4'-P energy: -135.175 tors. eta vs tors. theta energy: -283.779 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -3045.738503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.738503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.549883 (E_RNA) where: Base-Base interactions energy: -2144.708 where: short stacking energy: -882.126 Base-Backbone interact. energy: 3.610 local terms energy: -907.451999 where: bonds (distance) C4'-P energy: -141.405 bonds (distance) P-C4' energy: -155.297 flat angles C4'-P-C4' energy: -198.107 flat angles P-C4'-P energy: -129.037 tors. eta vs tors. theta energy: -283.606 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2948.640522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.640522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.911603 (E_RNA) where: Base-Base interactions energy: -2018.326 where: short stacking energy: -823.989 Base-Backbone interact. energy: -7.793 local terms energy: -926.792448 where: bonds (distance) C4'-P energy: -159.101 bonds (distance) P-C4' energy: -176.596 flat angles C4'-P-C4' energy: -209.176 flat angles P-C4'-P energy: -131.086 tors. eta vs tors. theta energy: -250.834 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2778.441932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.441932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.088511 (E_RNA) where: Base-Base interactions energy: -1901.877 where: short stacking energy: -787.487 Base-Backbone interact. energy: 0.327 local terms energy: -880.538561 where: bonds (distance) C4'-P energy: -170.356 bonds (distance) P-C4' energy: -171.260 flat angles C4'-P-C4' energy: -175.830 flat angles P-C4'-P energy: -125.429 tors. eta vs tors. theta energy: -237.664 Dist. restrs. and SS energy: 3.647 (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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2617.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.521685 (E_RNA) where: Base-Base interactions energy: -1777.820 where: short stacking energy: -712.851 Base-Backbone interact. energy: -2.458 local terms energy: -843.243957 where: bonds (distance) C4'-P energy: -162.451 bonds (distance) P-C4' energy: -156.045 flat angles C4'-P-C4' energy: -180.102 flat angles P-C4'-P energy: -125.308 tors. eta vs tors. theta energy: -219.337 Dist. restrs. and SS energy: 5.855 (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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2525.819007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.819007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.527331 (E_RNA) where: Base-Base interactions energy: -1733.214 where: short stacking energy: -734.616 Base-Backbone interact. energy: -1.891 local terms energy: -797.422525 where: bonds (distance) C4'-P energy: -152.385 bonds (distance) P-C4' energy: -142.327 flat angles C4'-P-C4' energy: -170.287 flat angles P-C4'-P energy: -104.503 tors. eta vs tors. theta energy: -227.921 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2318.575928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.575928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.945784 (E_RNA) where: Base-Base interactions energy: -1580.066 where: short stacking energy: -642.292 Base-Backbone interact. energy: 0.450 local terms energy: -751.329412 where: bonds (distance) C4'-P energy: -161.072 bonds (distance) P-C4' energy: -126.566 flat angles C4'-P-C4' energy: -158.312 flat angles P-C4'-P energy: -105.277 tors. eta vs tors. theta energy: -200.102 Dist. restrs. and SS energy: 12.370 (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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2137.641891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.641891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.451576 (E_RNA) where: Base-Base interactions energy: -1455.683 where: short stacking energy: -594.217 Base-Backbone interact. energy: -0.407 local terms energy: -698.361239 where: bonds (distance) C4'-P energy: -150.623 bonds (distance) P-C4' energy: -146.988 flat angles C4'-P-C4' energy: -160.009 flat angles P-C4'-P energy: -72.887 tors. eta vs tors. theta energy: -167.855 Dist. restrs. and SS energy: 16.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -2111.433954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.433954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.701138 (E_RNA) where: Base-Base interactions energy: -1447.698 where: short stacking energy: -549.952 Base-Backbone interact. energy: -5.635 local terms energy: -673.367881 where: bonds (distance) C4'-P energy: -146.354 bonds (distance) P-C4' energy: -122.565 flat angles C4'-P-C4' energy: -159.183 flat angles P-C4'-P energy: -93.125 tors. eta vs tors. theta energy: -152.140 Dist. restrs. and SS energy: 15.267 (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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3291.823297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.606224 (E_RNA) where: Base-Base interactions energy: -2270.382 where: short stacking energy: -927.373 Base-Backbone interact. energy: -5.715 local terms energy: -1019.508605 where: bonds (distance) C4'-P energy: -183.119 bonds (distance) P-C4' energy: -180.000 flat angles C4'-P-C4' energy: -217.947 flat angles P-C4'-P energy: -151.793 tors. eta vs tors. theta energy: -286.649 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -3120.506656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.506656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.440147 (E_RNA) where: Base-Base interactions energy: -2157.489 where: short stacking energy: -904.323 Base-Backbone interact. energy: -2.301 local terms energy: -965.650535 where: bonds (distance) C4'-P energy: -172.673 bonds (distance) P-C4' energy: -168.588 flat angles C4'-P-C4' energy: -205.182 flat angles P-C4'-P energy: -130.497 tors. eta vs tors. theta energy: -288.711 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -3049.527229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.527229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.383889 (E_RNA) where: Base-Base interactions energy: -2095.553 where: short stacking energy: -860.139 Base-Backbone interact. energy: 0.989 local terms energy: -960.819906 where: bonds (distance) C4'-P energy: -161.889 bonds (distance) P-C4' energy: -191.885 flat angles C4'-P-C4' energy: -187.713 flat angles P-C4'-P energy: -129.551 tors. eta vs tors. theta energy: -289.782 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2908.064693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.064693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.553689 (E_RNA) where: Base-Base interactions energy: -2008.126 where: short stacking energy: -828.238 Base-Backbone interact. energy: -0.370 local terms energy: -904.058414 where: bonds (distance) C4'-P energy: -167.569 bonds (distance) P-C4' energy: -154.701 flat angles C4'-P-C4' energy: -198.169 flat angles P-C4'-P energy: -130.649 tors. eta vs tors. theta energy: -252.970 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2880.814333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.814333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.327455 (E_RNA) where: Base-Base interactions energy: -1998.145 where: short stacking energy: -776.659 Base-Backbone interact. energy: -4.830 local terms energy: -881.352201 where: bonds (distance) C4'-P energy: -160.540 bonds (distance) P-C4' energy: -161.911 flat angles C4'-P-C4' energy: -178.731 flat angles P-C4'-P energy: -130.172 tors. eta vs tors. theta energy: -249.999 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2637.674994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.674994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.988641 (E_RNA) where: Base-Base interactions energy: -1832.075 where: short stacking energy: -742.937 Base-Backbone interact. energy: -3.056 local terms energy: -807.857612 where: bonds (distance) C4'-P energy: -148.089 bonds (distance) P-C4' energy: -155.408 flat angles C4'-P-C4' energy: -164.243 flat angles P-C4'-P energy: -102.684 tors. eta vs tors. theta energy: -237.434 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2485.808309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.808309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.025515 (E_RNA) where: Base-Base interactions energy: -1710.148 where: short stacking energy: -698.492 Base-Backbone interact. energy: -0.687 local terms energy: -778.191261 where: bonds (distance) C4'-P energy: -143.866 bonds (distance) P-C4' energy: -141.201 flat angles C4'-P-C4' energy: -167.240 flat angles P-C4'-P energy: -100.848 tors. eta vs tors. theta energy: -225.037 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2175.687384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.687384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.015403 (E_RNA) where: Base-Base interactions energy: -1445.978 where: short stacking energy: -571.564 Base-Backbone interact. energy: -3.410 local terms energy: -744.627352 where: bonds (distance) C4'-P energy: -157.394 bonds (distance) P-C4' energy: -164.075 flat angles C4'-P-C4' energy: -151.013 flat angles P-C4'-P energy: -100.967 tors. eta vs tors. theta energy: -171.179 Dist. restrs. and SS energy: 18.328 (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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2216.875610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.875610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.045111 (E_RNA) where: Base-Base interactions energy: -1473.356 where: short stacking energy: -605.806 Base-Backbone interact. energy: -0.976 local terms energy: -755.713990 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -143.130 flat angles C4'-P-C4' energy: -169.360 flat angles P-C4'-P energy: -105.095 tors. eta vs tors. theta energy: -197.214 Dist. restrs. and SS energy: 13.170 (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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -2051.799883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.799883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.214447 (E_RNA) where: Base-Base interactions energy: -1379.604 where: short stacking energy: -561.092 Base-Backbone interact. energy: -1.431 local terms energy: -692.178900 where: bonds (distance) C4'-P energy: -134.658 bonds (distance) P-C4' energy: -140.149 flat angles C4'-P-C4' energy: -170.348 flat angles P-C4'-P energy: -97.316 tors. eta vs tors. theta energy: -149.707 Dist. restrs. and SS energy: 21.415 (S_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: 438 Temperature: 0.900000 Total energy: -3316.061577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.061577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3318.729180 (E_RNA) where: Base-Base interactions energy: -2314.124 where: short stacking energy: -906.254 Base-Backbone interact. energy: 0.504 local terms energy: -1005.108925 where: bonds (distance) C4'-P energy: -166.076 bonds (distance) P-C4' energy: -209.351 flat angles C4'-P-C4' energy: -206.042 flat angles P-C4'-P energy: -134.105 tors. eta vs tors. theta energy: -289.535 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -3124.095195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.563203 (E_RNA) where: Base-Base interactions energy: -2146.306 where: short stacking energy: -903.206 Base-Backbone interact. energy: 1.637 local terms energy: -982.894478 where: bonds (distance) C4'-P energy: -185.768 bonds (distance) P-C4' energy: -164.782 flat angles C4'-P-C4' energy: -214.422 flat angles P-C4'-P energy: -126.241 tors. eta vs tors. theta energy: -291.682 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -3039.571076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.571076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.085813 (E_RNA) where: Base-Base interactions energy: -2108.244 where: short stacking energy: -897.355 Base-Backbone interact. energy: -2.951 local terms energy: -931.890852 where: bonds (distance) C4'-P energy: -165.726 bonds (distance) P-C4' energy: -156.721 flat angles C4'-P-C4' energy: -195.065 flat angles P-C4'-P energy: -123.171 tors. eta vs tors. theta energy: -291.208 Dist. restrs. and SS energy: 3.515 (S_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: 438 Temperature: 1.050000 Total energy: -2824.613419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.613419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.044659 (E_RNA) where: Base-Base interactions energy: -1928.088 where: short stacking energy: -798.819 Base-Backbone interact. energy: 1.186 local terms energy: -905.142400 where: bonds (distance) C4'-P energy: -156.761 bonds (distance) P-C4' energy: -162.177 flat angles C4'-P-C4' energy: -200.286 flat angles P-C4'-P energy: -138.960 tors. eta vs tors. theta energy: -246.960 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2883.990773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.990773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.083691 (E_RNA) where: Base-Base interactions energy: -1992.222 where: short stacking energy: -773.954 Base-Backbone interact. energy: -8.817 local terms energy: -887.044304 where: bonds (distance) C4'-P energy: -173.543 bonds (distance) P-C4' energy: -175.481 flat angles C4'-P-C4' energy: -180.491 flat angles P-C4'-P energy: -125.656 tors. eta vs tors. theta energy: -231.873 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2650.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.115038 (E_RNA) where: Base-Base interactions energy: -1780.608 where: short stacking energy: -693.826 Base-Backbone interact. energy: -3.825 local terms energy: -872.681873 where: bonds (distance) C4'-P energy: -169.081 bonds (distance) P-C4' energy: -156.070 flat angles C4'-P-C4' energy: -182.538 flat angles P-C4'-P energy: -123.664 tors. eta vs tors. theta energy: -241.330 Dist. restrs. and SS energy: 6.256 (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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2527.376919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.376919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.391032 (E_RNA) where: Base-Base interactions energy: -1722.259 where: short stacking energy: -710.250 Base-Backbone interact. energy: 0.938 local terms energy: -812.070003 where: bonds (distance) C4'-P energy: -150.268 bonds (distance) P-C4' energy: -156.934 flat angles C4'-P-C4' energy: -175.583 flat angles P-C4'-P energy: -112.302 tors. eta vs tors. theta energy: -216.984 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2227.529800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.529800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.766031 (E_RNA) where: Base-Base interactions energy: -1501.147 where: short stacking energy: -597.299 Base-Backbone interact. energy: 4.368 local terms energy: -743.986474 where: bonds (distance) C4'-P energy: -149.760 bonds (distance) P-C4' energy: -148.059 flat angles C4'-P-C4' energy: -170.485 flat angles P-C4'-P energy: -105.979 tors. eta vs tors. theta energy: -169.704 Dist. restrs. and SS energy: 13.236 (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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2120.057705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.057705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.201108 (E_RNA) where: Base-Base interactions energy: -1470.139 where: short stacking energy: -590.134 Base-Backbone interact. energy: -0.660 local terms energy: -666.402583 where: bonds (distance) C4'-P energy: -116.295 bonds (distance) P-C4' energy: -132.230 flat angles C4'-P-C4' energy: -171.096 flat angles P-C4'-P energy: -101.366 tors. eta vs tors. theta energy: -145.416 Dist. restrs. and SS energy: 17.143 (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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1887.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.262309 (E_RNA) where: Base-Base interactions energy: -1269.531 where: short stacking energy: -504.207 Base-Backbone interact. energy: -1.350 local terms energy: -638.381767 where: bonds (distance) C4'-P energy: -144.286 bonds (distance) P-C4' energy: -130.365 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -89.060 tors. eta vs tors. theta energy: -137.837 Dist. restrs. and SS energy: 21.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3266.046762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.046762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.675386 (E_RNA) where: Base-Base interactions energy: -2274.055 where: short stacking energy: -941.372 Base-Backbone interact. energy: -6.170 local terms energy: -988.449749 where: bonds (distance) C4'-P energy: -171.474 bonds (distance) P-C4' energy: -184.494 flat angles C4'-P-C4' energy: -205.755 flat angles P-C4'-P energy: -139.226 tors. eta vs tors. theta energy: -287.502 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -3108.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.666105 (E_RNA) where: Base-Base interactions energy: -2168.613 where: short stacking energy: -894.271 Base-Backbone interact. energy: -3.659 local terms energy: -941.393691 where: bonds (distance) C4'-P energy: -166.297 bonds (distance) P-C4' energy: -165.425 flat angles C4'-P-C4' energy: -184.030 flat angles P-C4'-P energy: -139.666 tors. eta vs tors. theta energy: -285.975 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -3052.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.669588 (E_RNA) where: Base-Base interactions energy: -2104.791 where: short stacking energy: -903.426 Base-Backbone interact. energy: 1.962 local terms energy: -952.840090 where: bonds (distance) C4'-P energy: -173.236 bonds (distance) P-C4' energy: -175.564 flat angles C4'-P-C4' energy: -188.561 flat angles P-C4'-P energy: -131.757 tors. eta vs tors. theta energy: -283.722 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2844.892763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.892763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.609018 (E_RNA) where: Base-Base interactions energy: -1959.721 where: short stacking energy: -823.102 Base-Backbone interact. energy: 2.983 local terms energy: -895.870945 where: bonds (distance) C4'-P energy: -160.397 bonds (distance) P-C4' energy: -165.184 flat angles C4'-P-C4' energy: -202.277 flat angles P-C4'-P energy: -120.204 tors. eta vs tors. theta energy: -247.809 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2848.701119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.701119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.244467 (E_RNA) where: Base-Base interactions energy: -1988.531 where: short stacking energy: -788.426 Base-Backbone interact. energy: 1.916 local terms energy: -868.629990 where: bonds (distance) C4'-P energy: -154.680 bonds (distance) P-C4' energy: -159.546 flat angles C4'-P-C4' energy: -198.096 flat angles P-C4'-P energy: -100.532 tors. eta vs tors. theta energy: -255.776 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2653.418036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.418036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.029874 (E_RNA) where: Base-Base interactions energy: -1803.807 where: short stacking energy: -775.569 Base-Backbone interact. energy: -3.610 local terms energy: -851.613102 where: bonds (distance) C4'-P energy: -155.958 bonds (distance) P-C4' energy: -158.429 flat angles C4'-P-C4' energy: -193.783 flat angles P-C4'-P energy: -90.202 tors. eta vs tors. theta energy: -253.241 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2561.738656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.738656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.798956 (E_RNA) where: Base-Base interactions energy: -1765.311 where: short stacking energy: -705.839 Base-Backbone interact. energy: 0.352 local terms energy: -807.840106 where: bonds (distance) C4'-P energy: -131.581 bonds (distance) P-C4' energy: -147.191 flat angles C4'-P-C4' energy: -178.154 flat angles P-C4'-P energy: -124.508 tors. eta vs tors. theta energy: -226.406 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2203.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.883960 (E_RNA) where: Base-Base interactions energy: -1510.603 where: short stacking energy: -606.721 Base-Backbone interact. energy: -2.695 local terms energy: -701.585790 where: bonds (distance) C4'-P energy: -132.581 bonds (distance) P-C4' energy: -137.014 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -103.552 tors. eta vs tors. theta energy: -167.166 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2163.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.256052 (E_RNA) where: Base-Base interactions energy: -1506.425 where: short stacking energy: -573.940 Base-Backbone interact. energy: 1.263 local terms energy: -674.093927 where: bonds (distance) C4'-P energy: -127.236 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -163.197 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -157.088 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1873.994396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.179851 (E_RNA) where: Base-Base interactions energy: -1281.306 where: short stacking energy: -526.249 Base-Backbone interact. energy: 0.704 local terms energy: -628.577512 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -146.691 flat angles C4'-P-C4' energy: -144.014 flat angles P-C4'-P energy: -75.141 tors. eta vs tors. theta energy: -134.499 Dist. restrs. and SS energy: 35.185 (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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -3293.084794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.084794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.004988 (E_RNA) where: Base-Base interactions energy: -2298.798 where: short stacking energy: -933.917 Base-Backbone interact. energy: -5.972 local terms energy: -991.235128 where: bonds (distance) C4'-P energy: -178.236 bonds (distance) P-C4' energy: -163.881 flat angles C4'-P-C4' energy: -219.098 flat angles P-C4'-P energy: -139.221 tors. eta vs tors. theta energy: -290.800 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -3144.426242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.881639 (E_RNA) where: Base-Base interactions energy: -2154.655 where: short stacking energy: -888.615 Base-Backbone interact. energy: -7.715 local terms energy: -986.512447 where: bonds (distance) C4'-P energy: -180.288 bonds (distance) P-C4' energy: -174.928 flat angles C4'-P-C4' energy: -207.043 flat angles P-C4'-P energy: -133.363 tors. eta vs tors. theta energy: -290.891 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -3075.450729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.450729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.954090 (E_RNA) where: Base-Base interactions energy: -2133.157 where: short stacking energy: -883.310 Base-Backbone interact. energy: 1.799 local terms energy: -945.596424 where: bonds (distance) C4'-P energy: -168.811 bonds (distance) P-C4' energy: -169.458 flat angles C4'-P-C4' energy: -204.291 flat angles P-C4'-P energy: -114.018 tors. eta vs tors. theta energy: -289.018 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2876.690381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.690381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.108142 (E_RNA) where: Base-Base interactions energy: -1981.733 where: short stacking energy: -817.397 Base-Backbone interact. energy: 2.903 local terms energy: -900.278692 where: bonds (distance) C4'-P energy: -151.869 bonds (distance) P-C4' energy: -178.466 flat angles C4'-P-C4' energy: -189.680 flat angles P-C4'-P energy: -127.985 tors. eta vs tors. theta energy: -252.279 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2816.469016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.469016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.832823 (E_RNA) where: Base-Base interactions energy: -1976.445 where: short stacking energy: -778.890 Base-Backbone interact. energy: 0.051 local terms energy: -844.439235 where: bonds (distance) C4'-P energy: -146.202 bonds (distance) P-C4' energy: -157.591 flat angles C4'-P-C4' energy: -179.898 flat angles P-C4'-P energy: -116.227 tors. eta vs tors. theta energy: -244.520 Dist. restrs. and SS energy: 4.364 (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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2672.321573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.321573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.205815 (E_RNA) where: Base-Base interactions energy: -1823.332 where: short stacking energy: -739.777 Base-Backbone interact. energy: 1.880 local terms energy: -854.753180 where: bonds (distance) C4'-P energy: -155.722 bonds (distance) P-C4' energy: -164.529 flat angles C4'-P-C4' energy: -179.065 flat angles P-C4'-P energy: -119.902 tors. eta vs tors. theta energy: -235.536 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2522.065235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.065235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.593012 (E_RNA) where: Base-Base interactions energy: -1736.806 where: short stacking energy: -734.881 Base-Backbone interact. energy: 3.473 local terms energy: -797.260066 where: bonds (distance) C4'-P energy: -159.547 bonds (distance) P-C4' energy: -145.896 flat angles C4'-P-C4' energy: -164.482 flat angles P-C4'-P energy: -101.802 tors. eta vs tors. theta energy: -225.534 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2306.062433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.062433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.393908 (E_RNA) where: Base-Base interactions energy: -1571.817 where: short stacking energy: -620.458 Base-Backbone interact. energy: -1.180 local terms energy: -741.397059 where: bonds (distance) C4'-P energy: -159.405 bonds (distance) P-C4' energy: -143.977 flat angles C4'-P-C4' energy: -168.210 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -182.614 Dist. restrs. and SS energy: 8.331 (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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2141.814856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.814856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.766121 (E_RNA) where: Base-Base interactions energy: -1483.055 where: short stacking energy: -574.404 Base-Backbone interact. energy: -1.765 local terms energy: -673.945675 where: bonds (distance) C4'-P energy: -136.040 bonds (distance) P-C4' energy: -129.413 flat angles C4'-P-C4' energy: -144.232 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -165.543 Dist. restrs. and SS energy: 16.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1937.194320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.194320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.290773 (E_RNA) where: Base-Base interactions energy: -1281.419 where: short stacking energy: -552.548 Base-Backbone interact. energy: -3.301 local terms energy: -672.571106 where: bonds (distance) C4'-P energy: -131.502 bonds (distance) P-C4' energy: -148.917 flat angles C4'-P-C4' energy: -146.800 flat angles P-C4'-P energy: -89.056 tors. eta vs tors. theta energy: -156.297 Dist. restrs. and SS energy: 20.096 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -3279.180918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.180918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.100679 (E_RNA) where: Base-Base interactions energy: -2254.178 where: short stacking energy: -930.361 Base-Backbone interact. energy: 8.878 local terms energy: -1037.800112 where: bonds (distance) C4'-P energy: -199.082 bonds (distance) P-C4' energy: -179.433 flat angles C4'-P-C4' energy: -220.003 flat angles P-C4'-P energy: -148.865 tors. eta vs tors. theta energy: -290.418 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -3157.088491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.088491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.645647 (E_RNA) where: Base-Base interactions energy: -2162.850 where: short stacking energy: -931.128 Base-Backbone interact. energy: -0.880 local terms energy: -996.915538 where: bonds (distance) C4'-P energy: -173.373 bonds (distance) P-C4' energy: -185.505 flat angles C4'-P-C4' energy: -203.106 flat angles P-C4'-P energy: -144.464 tors. eta vs tors. theta energy: -290.468 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -3006.591622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.591622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.663257 (E_RNA) where: Base-Base interactions energy: -2082.270 where: short stacking energy: -842.573 Base-Backbone interact. energy: 4.151 local terms energy: -932.544160 where: bonds (distance) C4'-P energy: -162.274 bonds (distance) P-C4' energy: -176.491 flat angles C4'-P-C4' energy: -195.241 flat angles P-C4'-P energy: -132.370 tors. eta vs tors. theta energy: -266.168 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2929.069144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.069144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.653368 (E_RNA) where: Base-Base interactions energy: -2042.251 where: short stacking energy: -828.376 Base-Backbone interact. energy: -4.484 local terms energy: -886.918589 where: bonds (distance) C4'-P energy: -163.051 bonds (distance) P-C4' energy: -161.510 flat angles C4'-P-C4' energy: -187.830 flat angles P-C4'-P energy: -119.923 tors. eta vs tors. theta energy: -254.604 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2802.659832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.971907 (E_RNA) where: Base-Base interactions energy: -1928.622 where: short stacking energy: -786.893 Base-Backbone interact. energy: 2.091 local terms energy: -881.440784 where: bonds (distance) C4'-P energy: -159.583 bonds (distance) P-C4' energy: -172.445 flat angles C4'-P-C4' energy: -177.903 flat angles P-C4'-P energy: -128.871 tors. eta vs tors. theta energy: -242.640 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2647.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.559805 (E_RNA) where: Base-Base interactions energy: -1813.785 where: short stacking energy: -768.004 Base-Backbone interact. energy: 0.431 local terms energy: -838.205785 where: bonds (distance) C4'-P energy: -148.344 bonds (distance) P-C4' energy: -145.791 flat angles C4'-P-C4' energy: -176.350 flat angles P-C4'-P energy: -119.445 tors. eta vs tors. theta energy: -248.276 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2508.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.140706 (E_RNA) where: Base-Base interactions energy: -1699.959 where: short stacking energy: -683.209 Base-Backbone interact. energy: -0.873 local terms energy: -812.308996 where: bonds (distance) C4'-P energy: -162.694 bonds (distance) P-C4' energy: -150.526 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -119.354 tors. eta vs tors. theta energy: -212.041 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2330.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.670962 (E_RNA) where: Base-Base interactions energy: -1574.702 where: short stacking energy: -670.362 Base-Backbone interact. energy: 0.406 local terms energy: -761.374260 where: bonds (distance) C4'-P energy: -139.579 bonds (distance) P-C4' energy: -155.035 flat angles C4'-P-C4' energy: -184.521 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -192.063 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2223.844264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.844264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.944766 (E_RNA) where: Base-Base interactions energy: -1526.735 where: short stacking energy: -608.923 Base-Backbone interact. energy: 2.182 local terms energy: -719.391948 where: bonds (distance) C4'-P energy: -118.504 bonds (distance) P-C4' energy: -150.521 flat angles C4'-P-C4' energy: -144.443 flat angles P-C4'-P energy: -120.512 tors. eta vs tors. theta energy: -185.411 Dist. restrs. and SS energy: 20.101 (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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1946.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.713154 (E_RNA) where: Base-Base interactions energy: -1328.503 where: short stacking energy: -556.048 Base-Backbone interact. energy: -3.062 local terms energy: -644.147277 where: bonds (distance) C4'-P energy: -142.579 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -130.597 flat angles P-C4'-P energy: -87.451 tors. eta vs tors. theta energy: -158.264 Dist. restrs. and SS energy: 28.981 (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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -3309.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3311.617391 (E_RNA) where: Base-Base interactions energy: -2296.322 where: short stacking energy: -933.291 Base-Backbone interact. energy: -0.100 local terms energy: -1015.195224 where: bonds (distance) C4'-P energy: -176.985 bonds (distance) P-C4' energy: -199.373 flat angles C4'-P-C4' energy: -208.395 flat angles P-C4'-P energy: -142.222 tors. eta vs tors. theta energy: -288.220 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -3113.005758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.005758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.765832 (E_RNA) where: Base-Base interactions energy: -2154.561 where: short stacking energy: -901.339 Base-Backbone interact. energy: -4.273 local terms energy: -957.931642 where: bonds (distance) C4'-P energy: -171.020 bonds (distance) P-C4' energy: -179.242 flat angles C4'-P-C4' energy: -204.089 flat angles P-C4'-P energy: -125.759 tors. eta vs tors. theta energy: -277.822 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -3033.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.053619 (E_RNA) where: Base-Base interactions energy: -2076.504 where: short stacking energy: -879.284 Base-Backbone interact. energy: 0.986 local terms energy: -960.535580 where: bonds (distance) C4'-P energy: -178.895 bonds (distance) P-C4' energy: -160.287 flat angles C4'-P-C4' energy: -204.710 flat angles P-C4'-P energy: -138.548 tors. eta vs tors. theta energy: -278.096 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2928.802348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.802348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.188680 (E_RNA) where: Base-Base interactions energy: -2041.624 where: short stacking energy: -840.020 Base-Backbone interact. energy: 0.344 local terms energy: -891.908776 where: bonds (distance) C4'-P energy: -162.703 bonds (distance) P-C4' energy: -171.978 flat angles C4'-P-C4' energy: -171.462 flat angles P-C4'-P energy: -131.986 tors. eta vs tors. theta energy: -253.780 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2780.204626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.204626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.987589 (E_RNA) where: Base-Base interactions energy: -1929.728 where: short stacking energy: -771.034 Base-Backbone interact. energy: 3.107 local terms energy: -857.367239 where: bonds (distance) C4'-P energy: -142.023 bonds (distance) P-C4' energy: -171.698 flat angles C4'-P-C4' energy: -175.789 flat angles P-C4'-P energy: -128.638 tors. eta vs tors. theta energy: -239.219 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2639.792061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.792061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.432152 (E_RNA) where: Base-Base interactions energy: -1811.825 where: short stacking energy: -746.841 Base-Backbone interact. energy: -2.716 local terms energy: -831.890816 where: bonds (distance) C4'-P energy: -151.077 bonds (distance) P-C4' energy: -153.980 flat angles C4'-P-C4' energy: -182.161 flat angles P-C4'-P energy: -100.920 tors. eta vs tors. theta energy: -243.753 Dist. restrs. and SS energy: 6.640 (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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2473.928812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.928812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.301044 (E_RNA) where: Base-Base interactions energy: -1697.149 where: short stacking energy: -699.523 Base-Backbone interact. energy: 4.587 local terms energy: -785.738513 where: bonds (distance) C4'-P energy: -151.936 bonds (distance) P-C4' energy: -140.153 flat angles C4'-P-C4' energy: -176.117 flat angles P-C4'-P energy: -102.366 tors. eta vs tors. theta energy: -215.168 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2298.826556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.826556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.259534 (E_RNA) where: Base-Base interactions energy: -1589.982 where: short stacking energy: -664.331 Base-Backbone interact. energy: -1.118 local terms energy: -715.160136 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -173.210 flat angles C4'-P-C4' energy: -142.444 flat angles P-C4'-P energy: -86.436 tors. eta vs tors. theta energy: -195.880 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2154.186427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.186427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.120450 (E_RNA) where: Base-Base interactions energy: -1458.527 where: short stacking energy: -591.937 Base-Backbone interact. energy: -3.997 local terms energy: -709.596868 where: bonds (distance) C4'-P energy: -131.332 bonds (distance) P-C4' energy: -132.950 flat angles C4'-P-C4' energy: -172.609 flat angles P-C4'-P energy: -107.082 tors. eta vs tors. theta energy: -165.624 Dist. restrs. and SS energy: 17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1928.919909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.919909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.012446 (E_RNA) where: Base-Base interactions energy: -1292.600 where: short stacking energy: -517.884 Base-Backbone interact. energy: -4.180 local terms energy: -662.232095 where: bonds (distance) C4'-P energy: -145.210 bonds (distance) P-C4' energy: -150.605 flat angles C4'-P-C4' energy: -137.526 flat angles P-C4'-P energy: -76.264 tors. eta vs tors. theta energy: -152.627 Dist. restrs. and SS energy: 30.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3301.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3301.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.236377 (E_RNA) where: Base-Base interactions energy: -2299.646 where: short stacking energy: -919.808 Base-Backbone interact. energy: -1.002 local terms energy: -1004.588418 where: bonds (distance) C4'-P energy: -184.915 bonds (distance) P-C4' energy: -197.102 flat angles C4'-P-C4' energy: -198.748 flat angles P-C4'-P energy: -140.216 tors. eta vs tors. theta energy: -283.607 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -3158.512739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.512739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.165706 (E_RNA) where: Base-Base interactions energy: -2199.285 where: short stacking energy: -900.226 Base-Backbone interact. energy: -3.549 local terms energy: -959.331212 where: bonds (distance) C4'-P energy: -181.091 bonds (distance) P-C4' energy: -169.334 flat angles C4'-P-C4' energy: -182.852 flat angles P-C4'-P energy: -136.695 tors. eta vs tors. theta energy: -289.359 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -3029.915652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.915652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.897969 (E_RNA) where: Base-Base interactions energy: -2057.419 where: short stacking energy: -899.842 Base-Backbone interact. energy: -2.850 local terms energy: -972.628598 where: bonds (distance) C4'-P energy: -162.715 bonds (distance) P-C4' energy: -192.502 flat angles C4'-P-C4' energy: -203.518 flat angles P-C4'-P energy: -142.680 tors. eta vs tors. theta energy: -271.213 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2954.029372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.029372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.629320 (E_RNA) where: Base-Base interactions energy: -2094.730 where: short stacking energy: -824.517 Base-Backbone interact. energy: -1.133 local terms energy: -862.767040 where: bonds (distance) C4'-P energy: -144.043 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -177.794 flat angles P-C4'-P energy: -135.079 tors. eta vs tors. theta energy: -269.317 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2820.367340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.367340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.293754 (E_RNA) where: Base-Base interactions energy: -1948.884 where: short stacking energy: -809.347 Base-Backbone interact. energy: -2.210 local terms energy: -873.199891 where: bonds (distance) C4'-P energy: -148.293 bonds (distance) P-C4' energy: -170.479 flat angles C4'-P-C4' energy: -200.544 flat angles P-C4'-P energy: -116.463 tors. eta vs tors. theta energy: -237.420 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2613.794297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.794297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.152611 (E_RNA) where: Base-Base interactions energy: -1758.104 where: short stacking energy: -739.489 Base-Backbone interact. energy: -3.047 local terms energy: -860.001207 where: bonds (distance) C4'-P energy: -163.635 bonds (distance) P-C4' energy: -173.796 flat angles C4'-P-C4' energy: -169.426 flat angles P-C4'-P energy: -108.916 tors. eta vs tors. theta energy: -244.229 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2493.698955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.698955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.424858 (E_RNA) where: Base-Base interactions energy: -1698.615 where: short stacking energy: -680.379 Base-Backbone interact. energy: 0.004 local terms energy: -799.813355 where: bonds (distance) C4'-P energy: -150.732 bonds (distance) P-C4' energy: -149.212 flat angles C4'-P-C4' energy: -169.250 flat angles P-C4'-P energy: -130.756 tors. eta vs tors. theta energy: -199.863 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2263.881923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.881923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.827027 (E_RNA) where: Base-Base interactions energy: -1496.049 where: short stacking energy: -637.447 Base-Backbone interact. energy: -2.504 local terms energy: -784.273594 where: bonds (distance) C4'-P energy: -155.990 bonds (distance) P-C4' energy: -170.030 flat angles C4'-P-C4' energy: -163.478 flat angles P-C4'-P energy: -110.109 tors. eta vs tors. theta energy: -184.666 Dist. restrs. and SS energy: 18.945 (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: 443 Temperature: 1.300000 Total energy: -2109.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.538883 (E_RNA) where: Base-Base interactions energy: -1469.112 where: short stacking energy: -579.253 Base-Backbone interact. energy: -0.191 local terms energy: -657.236659 where: bonds (distance) C4'-P energy: -107.543 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -158.638 flat angles P-C4'-P energy: -94.982 tors. eta vs tors. theta energy: -160.375 Dist. restrs. and SS energy: 17.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1942.882234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.520612 (E_RNA) where: Base-Base interactions energy: -1322.227 where: short stacking energy: -563.469 Base-Backbone interact. energy: -0.274 local terms energy: -659.019269 where: bonds (distance) C4'-P energy: -141.776 bonds (distance) P-C4' energy: -128.073 flat angles C4'-P-C4' energy: -141.921 flat angles P-C4'-P energy: -84.822 tors. eta vs tors. theta energy: -162.428 Dist. restrs. and SS energy: 38.638 (S_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: 444 Temperature: 0.900000 Total energy: -3312.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3316.411842 (E_RNA) where: Base-Base interactions energy: -2318.380 where: short stacking energy: -926.284 Base-Backbone interact. energy: -2.375 local terms energy: -995.656529 where: bonds (distance) C4'-P energy: -166.992 bonds (distance) P-C4' energy: -188.254 flat angles C4'-P-C4' energy: -209.537 flat angles P-C4'-P energy: -144.685 tors. eta vs tors. theta energy: -286.189 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -3157.827537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.827537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.555902 (E_RNA) where: Base-Base interactions energy: -2178.954 where: short stacking energy: -907.293 Base-Backbone interact. energy: -1.487 local terms energy: -981.115229 where: bonds (distance) C4'-P energy: -163.649 bonds (distance) P-C4' energy: -178.992 flat angles C4'-P-C4' energy: -205.513 flat angles P-C4'-P energy: -138.798 tors. eta vs tors. theta energy: -294.162 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -3026.501387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.501387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.379278 (E_RNA) where: Base-Base interactions energy: -2122.370 where: short stacking energy: -852.643 Base-Backbone interact. energy: -4.168 local terms energy: -903.840904 where: bonds (distance) C4'-P energy: -163.784 bonds (distance) P-C4' energy: -157.674 flat angles C4'-P-C4' energy: -181.428 flat angles P-C4'-P energy: -125.150 tors. eta vs tors. theta energy: -275.806 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -3005.692637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.692637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.414104 (E_RNA) where: Base-Base interactions energy: -2033.320 where: short stacking energy: -883.689 Base-Backbone interact. energy: 1.456 local terms energy: -979.550819 where: bonds (distance) C4'-P energy: -175.251 bonds (distance) P-C4' energy: -182.365 flat angles C4'-P-C4' energy: -200.395 flat angles P-C4'-P energy: -131.165 tors. eta vs tors. theta energy: -290.375 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2802.783297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.923369 (E_RNA) where: Base-Base interactions energy: -1927.220 where: short stacking energy: -816.268 Base-Backbone interact. energy: -3.801 local terms energy: -879.902311 where: bonds (distance) C4'-P energy: -146.733 bonds (distance) P-C4' energy: -164.097 flat angles C4'-P-C4' energy: -186.988 flat angles P-C4'-P energy: -126.881 tors. eta vs tors. theta energy: -255.202 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2646.127216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.127216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.863722 (E_RNA) where: Base-Base interactions energy: -1809.743 where: short stacking energy: -731.568 Base-Backbone interact. energy: -4.770 local terms energy: -837.350189 where: bonds (distance) C4'-P energy: -175.689 bonds (distance) P-C4' energy: -143.289 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -137.412 tors. eta vs tors. theta energy: -215.629 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2479.775001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.775001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.580851 (E_RNA) where: Base-Base interactions energy: -1682.061 where: short stacking energy: -690.999 Base-Backbone interact. energy: -3.138 local terms energy: -798.381821 where: bonds (distance) C4'-P energy: -132.280 bonds (distance) P-C4' energy: -173.232 flat angles C4'-P-C4' energy: -171.791 flat angles P-C4'-P energy: -109.893 tors. eta vs tors. theta energy: -211.185 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2324.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.786552 (E_RNA) where: Base-Base interactions energy: -1573.792 where: short stacking energy: -632.938 Base-Backbone interact. energy: 1.922 local terms energy: -761.916412 where: bonds (distance) C4'-P energy: -143.379 bonds (distance) P-C4' energy: -157.672 flat angles C4'-P-C4' energy: -166.745 flat angles P-C4'-P energy: -105.886 tors. eta vs tors. theta energy: -188.234 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -2067.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.887279 (E_RNA) where: Base-Base interactions energy: -1427.045 where: short stacking energy: -617.641 Base-Backbone interact. energy: -4.649 local terms energy: -652.192937 where: bonds (distance) C4'-P energy: -117.944 bonds (distance) P-C4' energy: -148.004 flat angles C4'-P-C4' energy: -147.636 flat angles P-C4'-P energy: -76.777 tors. eta vs tors. theta energy: -161.832 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1922.192883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.192883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.056461 (E_RNA) where: Base-Base interactions energy: -1330.247 where: short stacking energy: -518.416 Base-Backbone interact. energy: 0.011 local terms energy: -611.820464 where: bonds (distance) C4'-P energy: -133.709 bonds (distance) P-C4' energy: -123.413 flat angles C4'-P-C4' energy: -139.311 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -146.025 Dist. restrs. and SS energy: 19.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3294.524915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.524915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3298.051229 (E_RNA) where: Base-Base interactions energy: -2284.396 where: short stacking energy: -939.062 Base-Backbone interact. energy: -2.500 local terms energy: -1011.154534 where: bonds (distance) C4'-P energy: -179.161 bonds (distance) P-C4' energy: -182.065 flat angles C4'-P-C4' energy: -220.478 flat angles P-C4'-P energy: -142.636 tors. eta vs tors. theta energy: -286.815 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -3147.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.949393 (E_RNA) where: Base-Base interactions energy: -2177.788 where: short stacking energy: -917.042 Base-Backbone interact. energy: -0.609 local terms energy: -974.552367 where: bonds (distance) C4'-P energy: -169.967 bonds (distance) P-C4' energy: -171.684 flat angles C4'-P-C4' energy: -213.076 flat angles P-C4'-P energy: -139.401 tors. eta vs tors. theta energy: -280.424 Dist. restrs. and SS energy: 5.427 (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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -3034.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.983309 (E_RNA) where: Base-Base interactions energy: -2093.007 where: short stacking energy: -849.376 Base-Backbone interact. energy: -4.680 local terms energy: -939.296843 where: bonds (distance) C4'-P energy: -167.453 bonds (distance) P-C4' energy: -174.717 flat angles C4'-P-C4' energy: -189.292 flat angles P-C4'-P energy: -141.705 tors. eta vs tors. theta energy: -266.130 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2932.473304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.473304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.042728 (E_RNA) where: Base-Base interactions energy: -2012.037 where: short stacking energy: -849.804 Base-Backbone interact. energy: -1.332 local terms energy: -921.673246 where: bonds (distance) C4'-P energy: -160.109 bonds (distance) P-C4' energy: -155.360 flat angles C4'-P-C4' energy: -208.922 flat angles P-C4'-P energy: -127.099 tors. eta vs tors. theta energy: -270.184 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2754.388185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.388185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.520057 (E_RNA) where: Base-Base interactions energy: -1882.125 where: short stacking energy: -769.989 Base-Backbone interact. energy: -3.703 local terms energy: -872.693005 where: bonds (distance) C4'-P energy: -168.667 bonds (distance) P-C4' energy: -161.131 flat angles C4'-P-C4' energy: -173.700 flat angles P-C4'-P energy: -130.048 tors. eta vs tors. theta energy: -239.147 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2695.504410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.504410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.360044 (E_RNA) where: Base-Base interactions energy: -1861.409 where: short stacking energy: -773.294 Base-Backbone interact. energy: -1.199 local terms energy: -836.752206 where: bonds (distance) C4'-P energy: -151.740 bonds (distance) P-C4' energy: -148.642 flat angles C4'-P-C4' energy: -187.631 flat angles P-C4'-P energy: -115.957 tors. eta vs tors. theta energy: -232.783 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2462.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.888240 (E_RNA) where: Base-Base interactions energy: -1626.657 where: short stacking energy: -670.213 Base-Backbone interact. energy: 1.998 local terms energy: -843.228446 where: bonds (distance) C4'-P energy: -147.751 bonds (distance) P-C4' energy: -163.986 flat angles C4'-P-C4' energy: -193.079 flat angles P-C4'-P energy: -129.473 tors. eta vs tors. theta energy: -208.939 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2354.072998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.072998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.014361 (E_RNA) where: Base-Base interactions energy: -1588.631 where: short stacking energy: -661.895 Base-Backbone interact. energy: 2.132 local terms energy: -777.515233 where: bonds (distance) C4'-P energy: -150.039 bonds (distance) P-C4' energy: -143.741 flat angles C4'-P-C4' energy: -170.359 flat angles P-C4'-P energy: -112.750 tors. eta vs tors. theta energy: -200.626 Dist. restrs. and SS energy: 9.941 (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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2135.331229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.987061 (E_RNA) where: Base-Base interactions energy: -1478.597 where: short stacking energy: -597.617 Base-Backbone interact. energy: -2.647 local terms energy: -674.743110 where: bonds (distance) C4'-P energy: -133.674 bonds (distance) P-C4' energy: -138.778 flat angles C4'-P-C4' energy: -143.599 flat angles P-C4'-P energy: -100.499 tors. eta vs tors. theta energy: -158.193 Dist. restrs. and SS energy: 20.656 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -2001.782440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.782440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.713922 (E_RNA) where: Base-Base interactions energy: -1366.176 where: short stacking energy: -566.395 Base-Backbone interact. energy: -0.745 local terms energy: -659.792503 where: bonds (distance) C4'-P energy: -147.178 bonds (distance) P-C4' energy: -133.168 flat angles C4'-P-C4' energy: -128.819 flat angles P-C4'-P energy: -93.137 tors. eta vs tors. theta energy: -157.491 Dist. restrs. and SS energy: 24.931 (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: 446 Temperature: 0.900000 Total energy: -3260.546044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.546044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.663421 (E_RNA) where: Base-Base interactions energy: -2276.530 where: short stacking energy: -922.139 Base-Backbone interact. energy: -5.242 local terms energy: -981.890742 where: bonds (distance) C4'-P energy: -169.924 bonds (distance) P-C4' energy: -187.426 flat angles C4'-P-C4' energy: -215.215 flat angles P-C4'-P energy: -131.699 tors. eta vs tors. theta energy: -277.626 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -3147.440259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.440259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.605448 (E_RNA) where: Base-Base interactions energy: -2183.553 where: short stacking energy: -894.310 Base-Backbone interact. energy: -5.791 local terms energy: -962.262138 where: bonds (distance) C4'-P energy: -172.788 bonds (distance) P-C4' energy: -167.310 flat angles C4'-P-C4' energy: -196.483 flat angles P-C4'-P energy: -144.300 tors. eta vs tors. theta energy: -281.381 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -3065.195988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.195988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.123242 (E_RNA) where: Base-Base interactions energy: -2129.443 where: short stacking energy: -862.167 Base-Backbone interact. energy: -7.104 local terms energy: -932.576162 where: bonds (distance) C4'-P energy: -160.079 bonds (distance) P-C4' energy: -171.651 flat angles C4'-P-C4' energy: -189.707 flat angles P-C4'-P energy: -138.522 tors. eta vs tors. theta energy: -272.617 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2939.244396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.244396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.421128 (E_RNA) where: Base-Base interactions energy: -2020.808 where: short stacking energy: -851.865 Base-Backbone interact. energy: -3.354 local terms energy: -922.258654 where: bonds (distance) C4'-P energy: -155.416 bonds (distance) P-C4' energy: -158.680 flat angles C4'-P-C4' energy: -207.174 flat angles P-C4'-P energy: -120.897 tors. eta vs tors. theta energy: -280.092 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2781.822400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.822400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.081547 (E_RNA) where: Base-Base interactions energy: -1901.459 where: short stacking energy: -799.799 Base-Backbone interact. energy: 0.281 local terms energy: -884.903608 where: bonds (distance) C4'-P energy: -161.674 bonds (distance) P-C4' energy: -162.077 flat angles C4'-P-C4' energy: -182.709 flat angles P-C4'-P energy: -129.590 tors. eta vs tors. theta energy: -248.854 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2712.021191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.021191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.101070 (E_RNA) where: Base-Base interactions energy: -1846.132 where: short stacking energy: -745.697 Base-Backbone interact. energy: -5.185 local terms energy: -864.783841 where: bonds (distance) C4'-P energy: -163.658 bonds (distance) P-C4' energy: -163.232 flat angles C4'-P-C4' energy: -176.265 flat angles P-C4'-P energy: -137.146 tors. eta vs tors. theta energy: -224.483 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2474.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.336577 (E_RNA) where: Base-Base interactions energy: -1713.301 where: short stacking energy: -681.476 Base-Backbone interact. energy: -2.332 local terms energy: -765.704185 where: bonds (distance) C4'-P energy: -145.208 bonds (distance) P-C4' energy: -154.473 flat angles C4'-P-C4' energy: -164.672 flat angles P-C4'-P energy: -89.409 tors. eta vs tors. theta energy: -211.942 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2281.727479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.727479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.609483 (E_RNA) where: Base-Base interactions energy: -1527.520 where: short stacking energy: -635.604 Base-Backbone interact. energy: -2.701 local terms energy: -761.388190 where: bonds (distance) C4'-P energy: -144.154 bonds (distance) P-C4' energy: -149.749 flat angles C4'-P-C4' energy: -164.354 flat angles P-C4'-P energy: -97.418 tors. eta vs tors. theta energy: -205.714 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2084.687241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.687241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.656219 (E_RNA) where: Base-Base interactions energy: -1404.099 where: short stacking energy: -553.076 Base-Backbone interact. energy: -2.306 local terms energy: -698.251060 where: bonds (distance) C4'-P energy: -132.774 bonds (distance) P-C4' energy: -153.928 flat angles C4'-P-C4' energy: -154.000 flat angles P-C4'-P energy: -111.844 tors. eta vs tors. theta energy: -145.705 Dist. restrs. and SS energy: 19.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1975.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.254837 (E_RNA) where: Base-Base interactions energy: -1364.035 where: short stacking energy: -542.712 Base-Backbone interact. energy: -3.208 local terms energy: -635.012229 where: bonds (distance) C4'-P energy: -100.496 bonds (distance) P-C4' energy: -159.480 flat angles C4'-P-C4' energy: -137.217 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -151.858 Dist. restrs. and SS energy: 26.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3263.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3265.917122 (E_RNA) where: Base-Base interactions energy: -2278.122 where: short stacking energy: -923.922 Base-Backbone interact. energy: -2.293 local terms energy: -985.502568 where: bonds (distance) C4'-P energy: -173.283 bonds (distance) P-C4' energy: -180.697 flat angles C4'-P-C4' energy: -203.389 flat angles P-C4'-P energy: -138.068 tors. eta vs tors. theta energy: -290.065 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -3132.041541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.041541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.935004 (E_RNA) where: Base-Base interactions energy: -2132.361 where: short stacking energy: -884.546 Base-Backbone interact. energy: -2.406 local terms energy: -1003.167781 where: bonds (distance) C4'-P energy: -180.038 bonds (distance) P-C4' energy: -189.664 flat angles C4'-P-C4' energy: -209.860 flat angles P-C4'-P energy: -141.548 tors. eta vs tors. theta energy: -282.057 Dist. restrs. and SS energy: 5.893 (S_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: 447 Temperature: 1.000000 Total energy: -3058.485276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.485276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.999128 (E_RNA) where: Base-Base interactions energy: -2110.634 where: short stacking energy: -853.553 Base-Backbone interact. energy: -5.959 local terms energy: -946.406170 where: bonds (distance) C4'-P energy: -176.406 bonds (distance) P-C4' energy: -159.185 flat angles C4'-P-C4' energy: -196.169 flat angles P-C4'-P energy: -145.113 tors. eta vs tors. theta energy: -269.533 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2908.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.398603 (E_RNA) where: Base-Base interactions energy: -2029.391 where: short stacking energy: -812.540 Base-Backbone interact. energy: 0.976 local terms energy: -885.983833 where: bonds (distance) C4'-P energy: -156.302 bonds (distance) P-C4' energy: -162.759 flat angles C4'-P-C4' energy: -179.013 flat angles P-C4'-P energy: -114.783 tors. eta vs tors. theta energy: -273.126 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2789.648276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.648276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.224087 (E_RNA) where: Base-Base interactions energy: -1896.270 where: short stacking energy: -759.527 Base-Backbone interact. energy: -1.645 local terms energy: -894.309073 where: bonds (distance) C4'-P energy: -147.734 bonds (distance) P-C4' energy: -181.245 flat angles C4'-P-C4' energy: -200.900 flat angles P-C4'-P energy: -119.639 tors. eta vs tors. theta energy: -244.791 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2672.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.813111 (E_RNA) where: Base-Base interactions energy: -1834.429 where: short stacking energy: -743.367 Base-Backbone interact. energy: -2.710 local terms energy: -843.674435 where: bonds (distance) C4'-P energy: -152.667 bonds (distance) P-C4' energy: -171.145 flat angles C4'-P-C4' energy: -170.096 flat angles P-C4'-P energy: -128.540 tors. eta vs tors. theta energy: -221.226 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2478.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.584534 (E_RNA) where: Base-Base interactions energy: -1683.458 where: short stacking energy: -709.038 Base-Backbone interact. energy: 0.121 local terms energy: -802.247697 where: bonds (distance) C4'-P energy: -162.602 bonds (distance) P-C4' energy: -153.982 flat angles C4'-P-C4' energy: -178.917 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -203.086 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2328.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.434625 (E_RNA) where: Base-Base interactions energy: -1593.390 where: short stacking energy: -674.470 Base-Backbone interact. energy: 0.987 local terms energy: -747.031933 where: bonds (distance) C4'-P energy: -132.163 bonds (distance) P-C4' energy: -128.012 flat angles C4'-P-C4' energy: -186.413 flat angles P-C4'-P energy: -95.860 tors. eta vs tors. theta energy: -204.584 Dist. restrs. and SS energy: 10.865 (S_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: 447 Temperature: 1.300000 Total energy: -2104.117031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.117031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.223411 (E_RNA) where: Base-Base interactions energy: -1448.068 where: short stacking energy: -593.922 Base-Backbone interact. energy: -0.859 local terms energy: -669.296317 where: bonds (distance) C4'-P energy: -123.696 bonds (distance) P-C4' energy: -142.630 flat angles C4'-P-C4' energy: -147.486 flat angles P-C4'-P energy: -79.400 tors. eta vs tors. theta energy: -176.084 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1968.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.829821 (E_RNA) where: Base-Base interactions energy: -1363.543 where: short stacking energy: -549.388 Base-Backbone interact. energy: -2.705 local terms energy: -628.582128 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -143.230 flat angles P-C4'-P energy: -99.271 tors. eta vs tors. theta energy: -160.408 Dist. restrs. and SS energy: 26.046 (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: 448 Temperature: 0.900000 Total energy: -3308.026684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.026684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3310.142079 (E_RNA) where: Base-Base interactions energy: -2307.856 where: short stacking energy: -950.297 Base-Backbone interact. energy: 1.156 local terms energy: -1003.442851 where: bonds (distance) C4'-P energy: -189.064 bonds (distance) P-C4' energy: -168.066 flat angles C4'-P-C4' energy: -210.519 flat angles P-C4'-P energy: -143.170 tors. eta vs tors. theta energy: -292.624 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -3136.215931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.215931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.844521 (E_RNA) where: Base-Base interactions energy: -2166.361 where: short stacking energy: -892.202 Base-Backbone interact. energy: -3.803 local terms energy: -969.679885 where: bonds (distance) C4'-P energy: -168.773 bonds (distance) P-C4' energy: -178.463 flat angles C4'-P-C4' energy: -194.690 flat angles P-C4'-P energy: -143.717 tors. eta vs tors. theta energy: -284.036 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -3100.418390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.418390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.845878 (E_RNA) where: Base-Base interactions energy: -2147.894 where: short stacking energy: -867.781 Base-Backbone interact. energy: -5.710 local terms energy: -950.241325 where: bonds (distance) C4'-P energy: -180.508 bonds (distance) P-C4' energy: -174.277 flat angles C4'-P-C4' energy: -201.855 flat angles P-C4'-P energy: -124.827 tors. eta vs tors. theta energy: -268.775 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2886.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.922290 (E_RNA) where: Base-Base interactions energy: -1987.194 where: short stacking energy: -829.289 Base-Backbone interact. energy: -2.002 local terms energy: -900.726371 where: bonds (distance) C4'-P energy: -167.737 bonds (distance) P-C4' energy: -156.755 flat angles C4'-P-C4' energy: -191.384 flat angles P-C4'-P energy: -124.380 tors. eta vs tors. theta energy: -260.470 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2786.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.237914 (E_RNA) where: Base-Base interactions energy: -1915.125 where: short stacking energy: -751.336 Base-Backbone interact. energy: -1.063 local terms energy: -874.049597 where: bonds (distance) C4'-P energy: -162.714 bonds (distance) P-C4' energy: -156.783 flat angles C4'-P-C4' energy: -183.561 flat angles P-C4'-P energy: -126.723 tors. eta vs tors. theta energy: -244.268 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2663.110703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.110703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.976494 (E_RNA) where: Base-Base interactions energy: -1827.416 where: short stacking energy: -769.456 Base-Backbone interact. energy: -2.122 local terms energy: -836.438758 where: bonds (distance) C4'-P energy: -162.058 bonds (distance) P-C4' energy: -155.965 flat angles C4'-P-C4' energy: -178.812 flat angles P-C4'-P energy: -109.669 tors. eta vs tors. theta energy: -229.935 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2458.084679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.084679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.408326 (E_RNA) where: Base-Base interactions energy: -1676.610 where: short stacking energy: -663.241 Base-Backbone interact. energy: -0.677 local terms energy: -785.120984 where: bonds (distance) C4'-P energy: -153.244 bonds (distance) P-C4' energy: -148.520 flat angles C4'-P-C4' energy: -159.321 flat angles P-C4'-P energy: -120.458 tors. eta vs tors. theta energy: -203.578 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2347.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.601071 (E_RNA) where: Base-Base interactions energy: -1597.960 where: short stacking energy: -676.571 Base-Backbone interact. energy: -3.120 local terms energy: -750.521066 where: bonds (distance) C4'-P energy: -143.026 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -167.601 flat angles P-C4'-P energy: -108.401 tors. eta vs tors. theta energy: -197.908 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -2100.783712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.783712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.986366 (E_RNA) where: Base-Base interactions energy: -1418.363 where: short stacking energy: -553.660 Base-Backbone interact. energy: 0.307 local terms energy: -702.930794 where: bonds (distance) C4'-P energy: -129.397 bonds (distance) P-C4' energy: -123.863 flat angles C4'-P-C4' energy: -166.373 flat angles P-C4'-P energy: -100.148 tors. eta vs tors. theta energy: -183.151 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1976.554599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.554599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.480910 (E_RNA) where: Base-Base interactions energy: -1311.607 where: short stacking energy: -498.784 Base-Backbone interact. energy: -2.888 local terms energy: -676.986059 where: bonds (distance) C4'-P energy: -139.589 bonds (distance) P-C4' energy: -146.038 flat angles C4'-P-C4' energy: -159.329 flat angles P-C4'-P energy: -103.763 tors. eta vs tors. theta energy: -128.267 Dist. restrs. and SS energy: 14.926 (S_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: 449 Temperature: 0.900000 Total energy: -3299.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3301.631791 (E_RNA) where: Base-Base interactions energy: -2316.077 where: short stacking energy: -924.294 Base-Backbone interact. energy: -1.553 local terms energy: -984.001568 where: bonds (distance) C4'-P energy: -190.909 bonds (distance) P-C4' energy: -165.626 flat angles C4'-P-C4' energy: -202.368 flat angles P-C4'-P energy: -143.966 tors. eta vs tors. theta energy: -281.132 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -3141.359812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.359812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.995212 (E_RNA) where: Base-Base interactions energy: -2174.115 where: short stacking energy: -854.895 Base-Backbone interact. energy: -6.942 local terms energy: -964.937899 where: bonds (distance) C4'-P energy: -172.811 bonds (distance) P-C4' energy: -176.855 flat angles C4'-P-C4' energy: -194.304 flat angles P-C4'-P energy: -141.024 tors. eta vs tors. theta energy: -279.943 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2984.050537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.050537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.523234 (E_RNA) where: Base-Base interactions energy: -2092.399 where: short stacking energy: -850.555 Base-Backbone interact. energy: 2.977 local terms energy: -899.100964 where: bonds (distance) C4'-P energy: -176.272 bonds (distance) P-C4' energy: -161.063 flat angles C4'-P-C4' energy: -182.923 flat angles P-C4'-P energy: -118.304 tors. eta vs tors. theta energy: -260.540 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2943.123400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.123400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.287247 (E_RNA) where: Base-Base interactions energy: -2054.322 where: short stacking energy: -852.100 Base-Backbone interact. energy: -5.150 local terms energy: -886.815479 where: bonds (distance) C4'-P energy: -164.821 bonds (distance) P-C4' energy: -146.311 flat angles C4'-P-C4' energy: -196.517 flat angles P-C4'-P energy: -112.496 tors. eta vs tors. theta energy: -266.671 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2812.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.677448 (E_RNA) where: Base-Base interactions energy: -1940.894 where: short stacking energy: -782.225 Base-Backbone interact. energy: -2.311 local terms energy: -873.472689 where: bonds (distance) C4'-P energy: -158.109 bonds (distance) P-C4' energy: -160.919 flat angles C4'-P-C4' energy: -174.407 flat angles P-C4'-P energy: -125.028 tors. eta vs tors. theta energy: -255.009 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2678.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.666700 (E_RNA) where: Base-Base interactions energy: -1821.055 where: short stacking energy: -742.240 Base-Backbone interact. energy: -4.477 local terms energy: -856.134809 where: bonds (distance) C4'-P energy: -146.716 bonds (distance) P-C4' energy: -161.471 flat angles C4'-P-C4' energy: -173.985 flat angles P-C4'-P energy: -131.390 tors. eta vs tors. theta energy: -242.573 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2454.375039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.375039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.294589 (E_RNA) where: Base-Base interactions energy: -1699.640 where: short stacking energy: -684.588 Base-Backbone interact. energy: 0.505 local terms energy: -762.158703 where: bonds (distance) C4'-P energy: -152.827 bonds (distance) P-C4' energy: -121.787 flat angles C4'-P-C4' energy: -178.616 flat angles P-C4'-P energy: -107.454 tors. eta vs tors. theta energy: -201.474 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2289.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.656141 (E_RNA) where: Base-Base interactions energy: -1552.867 where: short stacking energy: -627.132 Base-Backbone interact. energy: 0.864 local terms energy: -747.653484 where: bonds (distance) C4'-P energy: -138.428 bonds (distance) P-C4' energy: -140.430 flat angles C4'-P-C4' energy: -165.792 flat angles P-C4'-P energy: -119.347 tors. eta vs tors. theta energy: -183.657 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2127.011650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.564572 (E_RNA) where: Base-Base interactions energy: -1442.087 where: short stacking energy: -553.411 Base-Backbone interact. energy: -4.605 local terms energy: -697.873006 where: bonds (distance) C4'-P energy: -156.212 bonds (distance) P-C4' energy: -134.549 flat angles C4'-P-C4' energy: -143.747 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -181.038 Dist. restrs. and SS energy: 17.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1953.305913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.305913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.214283 (E_RNA) where: Base-Base interactions energy: -1305.142 where: short stacking energy: -515.808 Base-Backbone interact. energy: 5.818 local terms energy: -676.890702 where: bonds (distance) C4'-P energy: -140.795 bonds (distance) P-C4' energy: -132.758 flat angles C4'-P-C4' energy: -156.294 flat angles P-C4'-P energy: -105.028 tors. eta vs tors. theta energy: -142.016 Dist. restrs. and SS energy: 22.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3296.723669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.723669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.157188 (E_RNA) where: Base-Base interactions energy: -2301.271 where: short stacking energy: -920.478 Base-Backbone interact. energy: -1.150 local terms energy: -996.736135 where: bonds (distance) C4'-P energy: -174.717 bonds (distance) P-C4' energy: -158.154 flat angles C4'-P-C4' energy: -218.029 flat angles P-C4'-P energy: -156.730 tors. eta vs tors. theta energy: -289.106 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -3131.234009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.234009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.844147 (E_RNA) where: Base-Base interactions energy: -2169.183 where: short stacking energy: -881.584 Base-Backbone interact. energy: -4.096 local terms energy: -962.564330 where: bonds (distance) C4'-P energy: -175.345 bonds (distance) P-C4' energy: -162.094 flat angles C4'-P-C4' energy: -196.848 flat angles P-C4'-P energy: -146.556 tors. eta vs tors. theta energy: -281.721 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -3043.382295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.382295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.391658 (E_RNA) where: Base-Base interactions energy: -2106.194 where: short stacking energy: -866.908 Base-Backbone interact. energy: 2.245 local terms energy: -944.442150 where: bonds (distance) C4'-P energy: -172.260 bonds (distance) P-C4' energy: -162.039 flat angles C4'-P-C4' energy: -203.586 flat angles P-C4'-P energy: -132.127 tors. eta vs tors. theta energy: -274.430 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2912.499642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.499642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.325215 (E_RNA) where: Base-Base interactions energy: -2036.871 where: short stacking energy: -831.142 Base-Backbone interact. energy: -0.073 local terms energy: -880.380908 where: bonds (distance) C4'-P energy: -154.412 bonds (distance) P-C4' energy: -164.778 flat angles C4'-P-C4' energy: -190.784 flat angles P-C4'-P energy: -112.938 tors. eta vs tors. theta energy: -257.468 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2802.994740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.994740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.136399 (E_RNA) where: Base-Base interactions energy: -1902.584 where: short stacking energy: -784.860 Base-Backbone interact. energy: -0.241 local terms energy: -905.311979 where: bonds (distance) C4'-P energy: -154.185 bonds (distance) P-C4' energy: -172.418 flat angles C4'-P-C4' energy: -209.634 flat angles P-C4'-P energy: -123.266 tors. eta vs tors. theta energy: -245.808 Dist. restrs. and SS energy: 5.142 (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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2682.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.292226 (E_RNA) where: Base-Base interactions energy: -1843.388 where: short stacking energy: -771.007 Base-Backbone interact. energy: -1.082 local terms energy: -842.822320 where: bonds (distance) C4'-P energy: -172.295 bonds (distance) P-C4' energy: -154.383 flat angles C4'-P-C4' energy: -178.421 flat angles P-C4'-P energy: -107.099 tors. eta vs tors. theta energy: -230.624 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2500.222076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.113759 (E_RNA) where: Base-Base interactions energy: -1693.485 where: short stacking energy: -709.096 Base-Backbone interact. energy: -2.089 local terms energy: -811.539019 where: bonds (distance) C4'-P energy: -149.489 bonds (distance) P-C4' energy: -157.369 flat angles C4'-P-C4' energy: -164.210 flat angles P-C4'-P energy: -115.127 tors. eta vs tors. theta energy: -225.344 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2288.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.759060 (E_RNA) where: Base-Base interactions energy: -1550.533 where: short stacking energy: -645.384 Base-Backbone interact. energy: -1.545 local terms energy: -743.680999 where: bonds (distance) C4'-P energy: -123.970 bonds (distance) P-C4' energy: -154.613 flat angles C4'-P-C4' energy: -165.397 flat angles P-C4'-P energy: -105.217 tors. eta vs tors. theta energy: -194.484 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2196.289895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.289895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.266000 (E_RNA) where: Base-Base interactions energy: -1508.337 where: short stacking energy: -615.757 Base-Backbone interact. energy: 0.435 local terms energy: -709.364000 where: bonds (distance) C4'-P energy: -135.668 bonds (distance) P-C4' energy: -150.542 flat angles C4'-P-C4' energy: -154.234 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -180.267 Dist. restrs. and SS energy: 20.976 (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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1974.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.302463 (E_RNA) where: Base-Base interactions energy: -1316.318 where: short stacking energy: -542.515 Base-Backbone interact. energy: -1.968 local terms energy: -683.017214 where: bonds (distance) C4'-P energy: -144.556 bonds (distance) P-C4' energy: -131.413 flat angles C4'-P-C4' energy: -157.375 flat angles P-C4'-P energy: -80.923 tors. eta vs tors. theta energy: -168.750 Dist. restrs. and SS energy: 26.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3299.432900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.432900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3302.960608 (E_RNA) where: Base-Base interactions energy: -2343.491 where: short stacking energy: -936.499 Base-Backbone interact. energy: -4.836 local terms energy: -954.633736 where: bonds (distance) C4'-P energy: -149.995 bonds (distance) P-C4' energy: -171.986 flat angles C4'-P-C4' energy: -206.229 flat angles P-C4'-P energy: -128.947 tors. eta vs tors. theta energy: -297.477 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -3147.666695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.666695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.364730 (E_RNA) where: Base-Base interactions energy: -2171.236 where: short stacking energy: -903.388 Base-Backbone interact. energy: -8.744 local terms energy: -974.385200 where: bonds (distance) C4'-P energy: -184.599 bonds (distance) P-C4' energy: -175.294 flat angles C4'-P-C4' energy: -198.486 flat angles P-C4'-P energy: -133.571 tors. eta vs tors. theta energy: -282.435 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -3018.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.850776 (E_RNA) where: Base-Base interactions energy: -2076.165 where: short stacking energy: -851.051 Base-Backbone interact. energy: 1.444 local terms energy: -947.129720 where: bonds (distance) C4'-P energy: -167.104 bonds (distance) P-C4' energy: -179.448 flat angles C4'-P-C4' energy: -203.602 flat angles P-C4'-P energy: -131.314 tors. eta vs tors. theta energy: -265.662 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2929.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.322423 (E_RNA) where: Base-Base interactions energy: -2028.763 where: short stacking energy: -859.332 Base-Backbone interact. energy: -0.207 local terms energy: -902.352860 where: bonds (distance) C4'-P energy: -161.411 bonds (distance) P-C4' energy: -163.331 flat angles C4'-P-C4' energy: -184.429 flat angles P-C4'-P energy: -116.163 tors. eta vs tors. theta energy: -277.019 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2776.572903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.572903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.548375 (E_RNA) where: Base-Base interactions energy: -1913.735 where: short stacking energy: -793.968 Base-Backbone interact. energy: -1.865 local terms energy: -866.948536 where: bonds (distance) C4'-P energy: -150.305 bonds (distance) P-C4' energy: -151.858 flat angles C4'-P-C4' energy: -189.583 flat angles P-C4'-P energy: -127.637 tors. eta vs tors. theta energy: -247.566 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2655.290844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.290844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.991196 (E_RNA) where: Base-Base interactions energy: -1797.143 where: short stacking energy: -743.483 Base-Backbone interact. energy: -2.639 local terms energy: -858.209469 where: bonds (distance) C4'-P energy: -175.055 bonds (distance) P-C4' energy: -154.229 flat angles C4'-P-C4' energy: -181.796 flat angles P-C4'-P energy: -118.522 tors. eta vs tors. theta energy: -228.608 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2450.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.932635 (E_RNA) where: Base-Base interactions energy: -1651.178 where: short stacking energy: -699.261 Base-Backbone interact. energy: -3.090 local terms energy: -809.663992 where: bonds (distance) C4'-P energy: -146.941 bonds (distance) P-C4' energy: -175.540 flat angles C4'-P-C4' energy: -168.313 flat angles P-C4'-P energy: -99.788 tors. eta vs tors. theta energy: -219.081 Dist. restrs. and SS energy: 13.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2304.843412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.843412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.947085 (E_RNA) where: Base-Base interactions energy: -1558.560 where: short stacking energy: -632.741 Base-Backbone interact. energy: 2.964 local terms energy: -758.351609 where: bonds (distance) C4'-P energy: -163.812 bonds (distance) P-C4' energy: -129.416 flat angles C4'-P-C4' energy: -167.708 flat angles P-C4'-P energy: -95.505 tors. eta vs tors. theta energy: -201.911 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2187.625825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.625825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.652257 (E_RNA) where: Base-Base interactions energy: -1503.131 where: short stacking energy: -545.775 Base-Backbone interact. energy: 4.245 local terms energy: -709.765545 where: bonds (distance) C4'-P energy: -135.689 bonds (distance) P-C4' energy: -153.164 flat angles C4'-P-C4' energy: -151.256 flat angles P-C4'-P energy: -109.625 tors. eta vs tors. theta energy: -160.032 Dist. restrs. and SS energy: 21.026 (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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1963.144980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.144980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.920488 (E_RNA) where: Base-Base interactions energy: -1321.131 where: short stacking energy: -522.029 Base-Backbone interact. energy: -3.718 local terms energy: -670.071371 where: bonds (distance) C4'-P energy: -137.277 bonds (distance) P-C4' energy: -141.575 flat angles C4'-P-C4' energy: -161.046 flat angles P-C4'-P energy: -92.818 tors. eta vs tors. theta energy: -137.355 Dist. restrs. and SS energy: 31.776 (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: 452 Temperature: 0.900000 Total energy: -3279.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.810453 (E_RNA) where: Base-Base interactions energy: -2269.941 where: short stacking energy: -927.406 Base-Backbone interact. energy: 1.525 local terms energy: -1014.394911 where: bonds (distance) C4'-P energy: -175.319 bonds (distance) P-C4' energy: -190.300 flat angles C4'-P-C4' energy: -211.633 flat angles P-C4'-P energy: -145.221 tors. eta vs tors. theta energy: -291.921 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -3149.257588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.257588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.490525 (E_RNA) where: Base-Base interactions energy: -2168.513 where: short stacking energy: -880.804 Base-Backbone interact. energy: -1.322 local terms energy: -985.655868 where: bonds (distance) C4'-P energy: -177.962 bonds (distance) P-C4' energy: -174.922 flat angles C4'-P-C4' energy: -198.411 flat angles P-C4'-P energy: -147.456 tors. eta vs tors. theta energy: -286.905 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2963.668911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.668911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.256097 (E_RNA) where: Base-Base interactions energy: -2027.656 where: short stacking energy: -833.761 Base-Backbone interact. energy: -0.788 local terms energy: -941.811702 where: bonds (distance) C4'-P energy: -162.719 bonds (distance) P-C4' energy: -166.013 flat angles C4'-P-C4' energy: -196.217 flat angles P-C4'-P energy: -138.139 tors. eta vs tors. theta energy: -278.724 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2949.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.097319 (E_RNA) where: Base-Base interactions energy: -2025.882 where: short stacking energy: -833.264 Base-Backbone interact. energy: -1.249 local terms energy: -926.966158 where: bonds (distance) C4'-P energy: -161.917 bonds (distance) P-C4' energy: -178.131 flat angles C4'-P-C4' energy: -185.838 flat angles P-C4'-P energy: -128.515 tors. eta vs tors. theta energy: -272.565 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2772.773557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.607388 (E_RNA) where: Base-Base interactions energy: -1914.600 where: short stacking energy: -821.098 Base-Backbone interact. energy: -3.205 local terms energy: -862.802780 where: bonds (distance) C4'-P energy: -142.146 bonds (distance) P-C4' energy: -176.070 flat angles C4'-P-C4' energy: -179.676 flat angles P-C4'-P energy: -121.963 tors. eta vs tors. theta energy: -242.947 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2616.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.461613 (E_RNA) where: Base-Base interactions energy: -1800.910 where: short stacking energy: -766.412 Base-Backbone interact. energy: -2.484 local terms energy: -822.067756 where: bonds (distance) C4'-P energy: -167.191 bonds (distance) P-C4' energy: -147.016 flat angles C4'-P-C4' energy: -178.988 flat angles P-C4'-P energy: -108.226 tors. eta vs tors. theta energy: -220.647 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2414.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.583421 (E_RNA) where: Base-Base interactions energy: -1653.803 where: short stacking energy: -687.066 Base-Backbone interact. energy: 0.737 local terms energy: -768.517739 where: bonds (distance) C4'-P energy: -134.335 bonds (distance) P-C4' energy: -141.592 flat angles C4'-P-C4' energy: -168.437 flat angles P-C4'-P energy: -106.659 tors. eta vs tors. theta energy: -217.494 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2301.797319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.797319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.425646 (E_RNA) where: Base-Base interactions energy: -1562.958 where: short stacking energy: -638.427 Base-Backbone interact. energy: -1.485 local terms energy: -750.981947 where: bonds (distance) C4'-P energy: -154.712 bonds (distance) P-C4' energy: -155.181 flat angles C4'-P-C4' energy: -160.687 flat angles P-C4'-P energy: -100.277 tors. eta vs tors. theta energy: -180.124 Dist. restrs. and SS energy: 13.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -2161.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.673789 (E_RNA) where: Base-Base interactions energy: -1437.076 where: short stacking energy: -577.978 Base-Backbone interact. energy: 2.820 local terms energy: -741.417700 where: bonds (distance) C4'-P energy: -158.708 bonds (distance) P-C4' energy: -163.068 flat angles C4'-P-C4' energy: -146.937 flat angles P-C4'-P energy: -109.573 tors. eta vs tors. theta energy: -163.131 Dist. restrs. and SS energy: 14.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1926.449797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.449797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.254280 (E_RNA) where: Base-Base interactions energy: -1264.698 where: short stacking energy: -517.002 Base-Backbone interact. energy: 5.776 local terms energy: -689.332352 where: bonds (distance) C4'-P energy: -141.440 bonds (distance) P-C4' energy: -153.060 flat angles C4'-P-C4' energy: -159.504 flat angles P-C4'-P energy: -82.134 tors. eta vs tors. theta energy: -153.194 Dist. restrs. and SS energy: 21.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -3283.596226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.554830 (E_RNA) where: Base-Base interactions energy: -2305.641 where: short stacking energy: -934.606 Base-Backbone interact. energy: -1.417 local terms energy: -980.497486 where: bonds (distance) C4'-P energy: -168.365 bonds (distance) P-C4' energy: -181.532 flat angles C4'-P-C4' energy: -211.456 flat angles P-C4'-P energy: -129.376 tors. eta vs tors. theta energy: -289.769 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -3156.676902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.676902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.487667 (E_RNA) where: Base-Base interactions energy: -2189.454 where: short stacking energy: -889.408 Base-Backbone interact. energy: 0.185 local terms energy: -974.218313 where: bonds (distance) C4'-P energy: -183.108 bonds (distance) P-C4' energy: -186.060 flat angles C4'-P-C4' energy: -193.081 flat angles P-C4'-P energy: -138.421 tors. eta vs tors. theta energy: -273.549 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2988.348929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.348929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.171077 (E_RNA) where: Base-Base interactions energy: -2048.413 where: short stacking energy: -881.953 Base-Backbone interact. energy: 1.244 local terms energy: -952.002154 where: bonds (distance) C4'-P energy: -160.021 bonds (distance) P-C4' energy: -166.886 flat angles C4'-P-C4' energy: -202.592 flat angles P-C4'-P energy: -136.019 tors. eta vs tors. theta energy: -286.484 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2924.852662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.852662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.154597 (E_RNA) where: Base-Base interactions energy: -2021.396 where: short stacking energy: -817.455 Base-Backbone interact. energy: -1.918 local terms energy: -905.840618 where: bonds (distance) C4'-P energy: -164.039 bonds (distance) P-C4' energy: -163.070 flat angles C4'-P-C4' energy: -198.619 flat angles P-C4'-P energy: -120.517 tors. eta vs tors. theta energy: -259.595 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2798.165437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.311656 (E_RNA) where: Base-Base interactions energy: -1909.263 where: short stacking energy: -777.626 Base-Backbone interact. energy: 4.317 local terms energy: -901.365471 where: bonds (distance) C4'-P energy: -162.292 bonds (distance) P-C4' energy: -168.482 flat angles C4'-P-C4' energy: -201.446 flat angles P-C4'-P energy: -130.469 tors. eta vs tors. theta energy: -238.677 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2695.381875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.381875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.342213 (E_RNA) where: Base-Base interactions energy: -1851.170 where: short stacking energy: -750.956 Base-Backbone interact. energy: -2.962 local terms energy: -845.209437 where: bonds (distance) C4'-P energy: -151.004 bonds (distance) P-C4' energy: -150.680 flat angles C4'-P-C4' energy: -175.322 flat angles P-C4'-P energy: -126.462 tors. eta vs tors. theta energy: -241.741 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2440.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.347221 (E_RNA) where: Base-Base interactions energy: -1625.261 where: short stacking energy: -679.877 Base-Backbone interact. energy: -0.867 local terms energy: -820.219300 where: bonds (distance) C4'-P energy: -156.764 bonds (distance) P-C4' energy: -157.977 flat angles C4'-P-C4' energy: -174.233 flat angles P-C4'-P energy: -109.409 tors. eta vs tors. theta energy: -221.837 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2265.338673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.338673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.117256 (E_RNA) where: Base-Base interactions energy: -1546.641 where: short stacking energy: -633.427 Base-Backbone interact. energy: 0.770 local terms energy: -733.245856 where: bonds (distance) C4'-P energy: -144.424 bonds (distance) P-C4' energy: -151.751 flat angles C4'-P-C4' energy: -154.996 flat angles P-C4'-P energy: -98.067 tors. eta vs tors. theta energy: -184.007 Dist. restrs. and SS energy: 13.779 (S_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: 453 Temperature: 1.300000 Total energy: -2109.549196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.549196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.358418 (E_RNA) where: Base-Base interactions energy: -1441.336 where: short stacking energy: -580.359 Base-Backbone interact. energy: -2.039 local terms energy: -684.983250 where: bonds (distance) C4'-P energy: -145.344 bonds (distance) P-C4' energy: -160.027 flat angles C4'-P-C4' energy: -142.234 flat angles P-C4'-P energy: -77.308 tors. eta vs tors. theta energy: -160.069 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1971.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.612641 (E_RNA) where: Base-Base interactions energy: -1341.538 where: short stacking energy: -546.257 Base-Backbone interact. energy: 2.801 local terms energy: -667.876144 where: bonds (distance) C4'-P energy: -126.271 bonds (distance) P-C4' energy: -152.583 flat angles C4'-P-C4' energy: -155.859 flat angles P-C4'-P energy: -84.843 tors. eta vs tors. theta energy: -148.321 Dist. restrs. and SS energy: 34.793 (S_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: 454 Temperature: 0.900000 Total energy: -3305.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3308.942566 (E_RNA) where: Base-Base interactions energy: -2308.267 where: short stacking energy: -938.855 Base-Backbone interact. energy: -1.786 local terms energy: -998.889035 where: bonds (distance) C4'-P energy: -175.853 bonds (distance) P-C4' energy: -164.937 flat angles C4'-P-C4' energy: -212.375 flat angles P-C4'-P energy: -144.456 tors. eta vs tors. theta energy: -301.267 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -3152.717977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.717977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.469815 (E_RNA) where: Base-Base interactions energy: -2195.310 where: short stacking energy: -906.071 Base-Backbone interact. energy: -6.212 local terms energy: -955.947689 where: bonds (distance) C4'-P energy: -174.867 bonds (distance) P-C4' energy: -167.422 flat angles C4'-P-C4' energy: -196.490 flat angles P-C4'-P energy: -141.472 tors. eta vs tors. theta energy: -275.697 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -3038.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.736756 (E_RNA) where: Base-Base interactions energy: -2098.738 where: short stacking energy: -862.264 Base-Backbone interact. energy: -2.435 local terms energy: -945.563830 where: bonds (distance) C4'-P energy: -160.253 bonds (distance) P-C4' energy: -169.984 flat angles C4'-P-C4' energy: -204.499 flat angles P-C4'-P energy: -133.950 tors. eta vs tors. theta energy: -276.878 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2955.768495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.768495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.010053 (E_RNA) where: Base-Base interactions energy: -2077.999 where: short stacking energy: -809.107 Base-Backbone interact. energy: -0.958 local terms energy: -881.052578 where: bonds (distance) C4'-P energy: -163.127 bonds (distance) P-C4' energy: -156.381 flat angles C4'-P-C4' energy: -184.465 flat angles P-C4'-P energy: -106.542 tors. eta vs tors. theta energy: -270.538 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2788.786424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.786424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.381174 (E_RNA) where: Base-Base interactions energy: -1916.362 where: short stacking energy: -790.286 Base-Backbone interact. energy: -0.544 local terms energy: -876.474684 where: bonds (distance) C4'-P energy: -140.349 bonds (distance) P-C4' energy: -177.328 flat angles C4'-P-C4' energy: -187.982 flat angles P-C4'-P energy: -130.433 tors. eta vs tors. theta energy: -240.383 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2696.398866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.398866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.723350 (E_RNA) where: Base-Base interactions energy: -1837.223 where: short stacking energy: -764.997 Base-Backbone interact. energy: 0.391 local terms energy: -863.890895 where: bonds (distance) C4'-P energy: -144.864 bonds (distance) P-C4' energy: -170.667 flat angles C4'-P-C4' energy: -190.290 flat angles P-C4'-P energy: -112.422 tors. eta vs tors. theta energy: -245.647 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2455.206772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.206772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.254461 (E_RNA) where: Base-Base interactions energy: -1646.228 where: short stacking energy: -681.290 Base-Backbone interact. energy: -0.950 local terms energy: -817.076415 where: bonds (distance) C4'-P energy: -155.579 bonds (distance) P-C4' energy: -162.606 flat angles C4'-P-C4' energy: -182.531 flat angles P-C4'-P energy: -112.748 tors. eta vs tors. theta energy: -203.613 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2382.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.605834 (E_RNA) where: Base-Base interactions energy: -1604.567 where: short stacking energy: -666.188 Base-Backbone interact. energy: -0.803 local terms energy: -789.234980 where: bonds (distance) C4'-P energy: -147.646 bonds (distance) P-C4' energy: -157.643 flat angles C4'-P-C4' energy: -181.249 flat angles P-C4'-P energy: -98.242 tors. eta vs tors. theta energy: -204.456 Dist. restrs. and SS energy: 11.786 (S_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: -2102.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.959786 (E_RNA) where: Base-Base interactions energy: -1446.736 where: short stacking energy: -581.915 Base-Backbone interact. energy: -1.611 local terms energy: -674.612630 where: bonds (distance) C4'-P energy: -136.438 bonds (distance) P-C4' energy: -161.888 flat angles C4'-P-C4' energy: -130.790 flat angles P-C4'-P energy: -69.564 tors. eta vs tors. theta energy: -175.933 Dist. restrs. and SS energy: 19.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1906.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.868703 (E_RNA) where: Base-Base interactions energy: -1302.143 where: short stacking energy: -525.166 Base-Backbone interact. energy: -2.818 local terms energy: -638.908160 where: bonds (distance) C4'-P energy: -137.048 bonds (distance) P-C4' energy: -133.217 flat angles C4'-P-C4' energy: -145.639 flat angles P-C4'-P energy: -97.695 tors. eta vs tors. theta energy: -125.309 Dist. restrs. and SS energy: 37.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3307.327434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.327434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3311.280085 (E_RNA) where: Base-Base interactions energy: -2301.992 where: short stacking energy: -937.267 Base-Backbone interact. energy: -2.135 local terms energy: -1007.152554 where: bonds (distance) C4'-P energy: -191.112 bonds (distance) P-C4' energy: -175.387 flat angles C4'-P-C4' energy: -200.917 flat angles P-C4'-P energy: -139.768 tors. eta vs tors. theta energy: -299.969 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -3172.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.674282 (E_RNA) where: Base-Base interactions energy: -2180.325 where: short stacking energy: -883.002 Base-Backbone interact. energy: -2.880 local terms energy: -992.469097 where: bonds (distance) C4'-P energy: -175.272 bonds (distance) P-C4' energy: -191.278 flat angles C4'-P-C4' energy: -204.741 flat angles P-C4'-P energy: -140.489 tors. eta vs tors. theta energy: -280.689 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -3047.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.353292 (E_RNA) where: Base-Base interactions energy: -2123.363 where: short stacking energy: -883.740 Base-Backbone interact. energy: -3.947 local terms energy: -926.042454 where: bonds (distance) C4'-P energy: -155.826 bonds (distance) P-C4' energy: -178.291 flat angles C4'-P-C4' energy: -193.851 flat angles P-C4'-P energy: -125.832 tors. eta vs tors. theta energy: -272.242 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2942.004739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.004739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.367290 (E_RNA) where: Base-Base interactions energy: -2050.120 where: short stacking energy: -854.450 Base-Backbone interact. energy: -0.892 local terms energy: -893.354696 where: bonds (distance) C4'-P energy: -166.050 bonds (distance) P-C4' energy: -155.536 flat angles C4'-P-C4' energy: -189.289 flat angles P-C4'-P energy: -115.208 tors. eta vs tors. theta energy: -267.272 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2786.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.295952 (E_RNA) where: Base-Base interactions energy: -1955.038 where: short stacking energy: -795.038 Base-Backbone interact. energy: -1.058 local terms energy: -840.199547 where: bonds (distance) C4'-P energy: -162.952 bonds (distance) P-C4' energy: -143.837 flat angles C4'-P-C4' energy: -178.320 flat angles P-C4'-P energy: -126.421 tors. eta vs tors. theta energy: -228.670 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2736.285841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.285841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.929990 (E_RNA) where: Base-Base interactions energy: -1859.170 where: short stacking energy: -765.955 Base-Backbone interact. energy: 1.598 local terms energy: -882.358274 where: bonds (distance) C4'-P energy: -166.317 bonds (distance) P-C4' energy: -170.778 flat angles C4'-P-C4' energy: -172.938 flat angles P-C4'-P energy: -120.449 tors. eta vs tors. theta energy: -251.876 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2415.409180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.409180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.942171 (E_RNA) where: Base-Base interactions energy: -1622.065 where: short stacking energy: -693.178 Base-Backbone interact. energy: 2.150 local terms energy: -802.027950 where: bonds (distance) C4'-P energy: -156.515 bonds (distance) P-C4' energy: -156.540 flat angles C4'-P-C4' energy: -168.087 flat angles P-C4'-P energy: -109.474 tors. eta vs tors. theta energy: -211.412 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2408.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.782392 (E_RNA) where: Base-Base interactions energy: -1637.450 where: short stacking energy: -695.923 Base-Backbone interact. energy: 0.765 local terms energy: -778.097798 where: bonds (distance) C4'-P energy: -133.146 bonds (distance) P-C4' energy: -162.253 flat angles C4'-P-C4' energy: -193.016 flat angles P-C4'-P energy: -87.766 tors. eta vs tors. theta energy: -201.917 Dist. restrs. and SS energy: 6.227 (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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2128.080379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.080379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.650538 (E_RNA) where: Base-Base interactions energy: -1446.187 where: short stacking energy: -588.447 Base-Backbone interact. energy: 0.990 local terms energy: -705.453686 where: bonds (distance) C4'-P energy: -124.137 bonds (distance) P-C4' energy: -149.935 flat angles C4'-P-C4' energy: -165.146 flat angles P-C4'-P energy: -94.887 tors. eta vs tors. theta energy: -171.350 Dist. restrs. and SS energy: 22.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1837.072937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.072937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.750536 (E_RNA) where: Base-Base interactions energy: -1257.824 where: short stacking energy: -513.533 Base-Backbone interact. energy: 1.392 local terms energy: -618.318471 where: bonds (distance) C4'-P energy: -136.006 bonds (distance) P-C4' energy: -129.686 flat angles C4'-P-C4' energy: -145.973 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -141.207 Dist. restrs. and SS energy: 37.678 (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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3284.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.115627 (E_RNA) where: Base-Base interactions energy: -2287.951 where: short stacking energy: -912.468 Base-Backbone interact. energy: -0.123 local terms energy: -1000.041191 where: bonds (distance) C4'-P energy: -160.229 bonds (distance) P-C4' energy: -191.188 flat angles C4'-P-C4' energy: -218.736 flat angles P-C4'-P energy: -145.633 tors. eta vs tors. theta energy: -284.256 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -3172.533881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.533881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.022432 (E_RNA) where: Base-Base interactions energy: -2194.311 where: short stacking energy: -894.871 Base-Backbone interact. energy: -4.039 local terms energy: -976.672877 where: bonds (distance) C4'-P energy: -184.610 bonds (distance) P-C4' energy: -164.490 flat angles C4'-P-C4' energy: -196.346 flat angles P-C4'-P energy: -143.643 tors. eta vs tors. theta energy: -287.583 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -3014.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.433702 (E_RNA) where: Base-Base interactions energy: -2090.434 where: short stacking energy: -865.349 Base-Backbone interact. energy: 1.223 local terms energy: -931.223496 where: bonds (distance) C4'-P energy: -166.846 bonds (distance) P-C4' energy: -165.193 flat angles C4'-P-C4' energy: -194.133 flat angles P-C4'-P energy: -129.426 tors. eta vs tors. theta energy: -275.625 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2972.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.138739 (E_RNA) where: Base-Base interactions energy: -2060.898 where: short stacking energy: -834.071 Base-Backbone interact. energy: 0.464 local terms energy: -915.704500 where: bonds (distance) C4'-P energy: -138.437 bonds (distance) P-C4' energy: -182.210 flat angles C4'-P-C4' energy: -194.702 flat angles P-C4'-P energy: -128.830 tors. eta vs tors. theta energy: -271.525 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2755.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.017789 (E_RNA) where: Base-Base interactions energy: -1857.334 where: short stacking energy: -800.949 Base-Backbone interact. energy: -2.442 local terms energy: -899.242006 where: bonds (distance) C4'-P energy: -172.814 bonds (distance) P-C4' energy: -157.229 flat angles C4'-P-C4' energy: -190.576 flat angles P-C4'-P energy: -120.993 tors. eta vs tors. theta energy: -257.629 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2714.623281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.623281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.932080 (E_RNA) where: Base-Base interactions energy: -1888.237 where: short stacking energy: -748.665 Base-Backbone interact. energy: -2.221 local terms energy: -830.474507 where: bonds (distance) C4'-P energy: -153.656 bonds (distance) P-C4' energy: -171.196 flat angles C4'-P-C4' energy: -175.176 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -227.899 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2436.623250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.623250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.541763 (E_RNA) where: Base-Base interactions energy: -1652.428 where: short stacking energy: -689.944 Base-Backbone interact. energy: -0.429 local terms energy: -788.685221 where: bonds (distance) C4'-P energy: -150.097 bonds (distance) P-C4' energy: -177.567 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -104.291 tors. eta vs tors. theta energy: -195.975 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2305.457942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.457942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.834863 (E_RNA) where: Base-Base interactions energy: -1582.696 where: short stacking energy: -627.946 Base-Backbone interact. energy: 1.304 local terms energy: -728.443043 where: bonds (distance) C4'-P energy: -136.556 bonds (distance) P-C4' energy: -134.798 flat angles C4'-P-C4' energy: -169.657 flat angles P-C4'-P energy: -100.589 tors. eta vs tors. theta energy: -186.843 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2100.862941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.862941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.519774 (E_RNA) where: Base-Base interactions energy: -1410.604 where: short stacking energy: -545.682 Base-Backbone interact. energy: -0.559 local terms energy: -714.356522 where: bonds (distance) C4'-P energy: -162.010 bonds (distance) P-C4' energy: -133.271 flat angles C4'-P-C4' energy: -162.299 flat angles P-C4'-P energy: -92.635 tors. eta vs tors. theta energy: -164.141 Dist. restrs. and SS energy: 24.657 (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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1852.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.257609 (E_RNA) where: Base-Base interactions energy: -1280.754 where: short stacking energy: -508.995 Base-Backbone interact. energy: 1.969 local terms energy: -611.472376 where: bonds (distance) C4'-P energy: -106.228 bonds (distance) P-C4' energy: -151.971 flat angles C4'-P-C4' energy: -130.165 flat angles P-C4'-P energy: -95.022 tors. eta vs tors. theta energy: -128.086 Dist. restrs. and SS energy: 38.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3317.611390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.611390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.744881 (E_RNA) where: Base-Base interactions energy: -2304.570 where: short stacking energy: -917.557 Base-Backbone interact. energy: -4.580 local terms energy: -1014.594701 where: bonds (distance) C4'-P energy: -174.585 bonds (distance) P-C4' energy: -192.244 flat angles C4'-P-C4' energy: -208.142 flat angles P-C4'-P energy: -139.982 tors. eta vs tors. theta energy: -299.641 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -3162.167436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.167436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.398239 (E_RNA) where: Base-Base interactions energy: -2208.506 where: short stacking energy: -882.937 Base-Backbone interact. energy: 0.988 local terms energy: -957.880068 where: bonds (distance) C4'-P energy: -177.791 bonds (distance) P-C4' energy: -158.550 flat angles C4'-P-C4' energy: -202.102 flat angles P-C4'-P energy: -142.341 tors. eta vs tors. theta energy: -277.097 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2986.045833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.045833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.604342 (E_RNA) where: Base-Base interactions energy: -2073.611 where: short stacking energy: -875.554 Base-Backbone interact. energy: 3.270 local terms energy: -925.263421 where: bonds (distance) C4'-P energy: -186.379 bonds (distance) P-C4' energy: -166.267 flat angles C4'-P-C4' energy: -187.029 flat angles P-C4'-P energy: -120.734 tors. eta vs tors. theta energy: -264.855 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2933.290330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.425930 (E_RNA) where: Base-Base interactions energy: -2053.050 where: short stacking energy: -860.499 Base-Backbone interact. energy: -3.742 local terms energy: -880.634469 where: bonds (distance) C4'-P energy: -137.787 bonds (distance) P-C4' energy: -164.419 flat angles C4'-P-C4' energy: -189.077 flat angles P-C4'-P energy: -127.338 tors. eta vs tors. theta energy: -262.014 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2799.637312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.637312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.847352 (E_RNA) where: Base-Base interactions energy: -1942.771 where: short stacking energy: -797.916 Base-Backbone interact. energy: -0.881 local terms energy: -864.195463 where: bonds (distance) C4'-P energy: -152.246 bonds (distance) P-C4' energy: -141.342 flat angles C4'-P-C4' energy: -202.991 flat angles P-C4'-P energy: -111.831 tors. eta vs tors. theta energy: -255.785 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2668.672862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.672862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.504576 (E_RNA) where: Base-Base interactions energy: -1842.958 where: short stacking energy: -764.346 Base-Backbone interact. energy: -0.226 local terms energy: -831.320663 where: bonds (distance) C4'-P energy: -153.175 bonds (distance) P-C4' energy: -155.036 flat angles C4'-P-C4' energy: -190.848 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -231.823 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2497.763136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.763136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.372609 (E_RNA) where: Base-Base interactions energy: -1716.064 where: short stacking energy: -722.142 Base-Backbone interact. energy: -3.414 local terms energy: -792.894192 where: bonds (distance) C4'-P energy: -161.517 bonds (distance) P-C4' energy: -150.876 flat angles C4'-P-C4' energy: -167.641 flat angles P-C4'-P energy: -109.074 tors. eta vs tors. theta energy: -203.787 Dist. restrs. and SS energy: 14.609 (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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2320.713547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.275872 (E_RNA) where: Base-Base interactions energy: -1555.838 where: short stacking energy: -644.948 Base-Backbone interact. energy: -0.752 local terms energy: -770.685646 where: bonds (distance) C4'-P energy: -157.647 bonds (distance) P-C4' energy: -148.648 flat angles C4'-P-C4' energy: -165.705 flat angles P-C4'-P energy: -108.550 tors. eta vs tors. theta energy: -190.136 Dist. restrs. and SS energy: 6.562 (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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2172.542059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.542059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.329857 (E_RNA) where: Base-Base interactions energy: -1503.383 where: short stacking energy: -636.550 Base-Backbone interact. energy: -1.309 local terms energy: -698.638232 where: bonds (distance) C4'-P energy: -137.946 bonds (distance) P-C4' energy: -127.064 flat angles C4'-P-C4' energy: -178.992 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -167.834 Dist. restrs. and SS energy: 30.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1928.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.449433 (E_RNA) where: Base-Base interactions energy: -1294.378 where: short stacking energy: -521.873 Base-Backbone interact. energy: 3.153 local terms energy: -654.224194 where: bonds (distance) C4'-P energy: -134.633 bonds (distance) P-C4' energy: -153.689 flat angles C4'-P-C4' energy: -161.911 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: -137.147 Dist. restrs. and SS energy: 16.544 (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: 458 Temperature: 0.900000 Total energy: -3298.208123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.208123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.844508 (E_RNA) where: Base-Base interactions energy: -2271.318 where: short stacking energy: -927.710 Base-Backbone interact. energy: 3.081 local terms energy: -1031.607166 where: bonds (distance) C4'-P energy: -186.944 bonds (distance) P-C4' energy: -190.035 flat angles C4'-P-C4' energy: -198.131 flat angles P-C4'-P energy: -157.633 tors. eta vs tors. theta energy: -298.865 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -3179.071457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.071457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.422840 (E_RNA) where: Base-Base interactions energy: -2201.764 where: short stacking energy: -896.966 Base-Backbone interact. energy: -7.216 local terms energy: -972.442753 where: bonds (distance) C4'-P energy: -177.011 bonds (distance) P-C4' energy: -169.429 flat angles C4'-P-C4' energy: -206.116 flat angles P-C4'-P energy: -143.067 tors. eta vs tors. theta energy: -276.820 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2988.654120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.654120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.720902 (E_RNA) where: Base-Base interactions energy: -2069.420 where: short stacking energy: -839.510 Base-Backbone interact. energy: -0.511 local terms energy: -923.790100 where: bonds (distance) C4'-P energy: -152.822 bonds (distance) P-C4' energy: -176.597 flat angles C4'-P-C4' energy: -191.021 flat angles P-C4'-P energy: -135.532 tors. eta vs tors. theta energy: -267.818 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2926.783895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.783895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.397284 (E_RNA) where: Base-Base interactions energy: -2039.968 where: short stacking energy: -826.420 Base-Backbone interact. energy: 1.403 local terms energy: -890.832528 where: bonds (distance) C4'-P energy: -160.549 bonds (distance) P-C4' energy: -164.380 flat angles C4'-P-C4' energy: -189.560 flat angles P-C4'-P energy: -119.047 tors. eta vs tors. theta energy: -257.297 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2834.819948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.819948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.899067 (E_RNA) where: Base-Base interactions energy: -1911.277 where: short stacking energy: -814.189 Base-Backbone interact. energy: -2.497 local terms energy: -928.124713 where: bonds (distance) C4'-P energy: -162.779 bonds (distance) P-C4' energy: -183.309 flat angles C4'-P-C4' energy: -190.285 flat angles P-C4'-P energy: -121.305 tors. eta vs tors. theta energy: -270.446 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2649.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.081834 (E_RNA) where: Base-Base interactions energy: -1839.406 where: short stacking energy: -775.672 Base-Backbone interact. energy: 2.268 local terms energy: -818.943332 where: bonds (distance) C4'-P energy: -162.685 bonds (distance) P-C4' energy: -152.190 flat angles C4'-P-C4' energy: -188.754 flat angles P-C4'-P energy: -93.434 tors. eta vs tors. theta energy: -221.880 Dist. restrs. and SS energy: 6.306 (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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2452.912725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.912725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.480669 (E_RNA) where: Base-Base interactions energy: -1680.914 where: short stacking energy: -685.991 Base-Backbone interact. energy: 0.907 local terms energy: -780.473856 where: bonds (distance) C4'-P energy: -126.192 bonds (distance) P-C4' energy: -153.641 flat angles C4'-P-C4' energy: -167.824 flat angles P-C4'-P energy: -103.513 tors. eta vs tors. theta energy: -229.303 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2326.743213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.743213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.597479 (E_RNA) where: Base-Base interactions energy: -1589.382 where: short stacking energy: -649.182 Base-Backbone interact. energy: 2.111 local terms energy: -746.326598 where: bonds (distance) C4'-P energy: -141.534 bonds (distance) P-C4' energy: -138.021 flat angles C4'-P-C4' energy: -159.585 flat angles P-C4'-P energy: -117.289 tors. eta vs tors. theta energy: -189.898 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2185.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.772678 (E_RNA) where: Base-Base interactions energy: -1517.191 where: short stacking energy: -616.316 Base-Backbone interact. energy: -2.799 local terms energy: -694.782519 where: bonds (distance) C4'-P energy: -154.420 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -146.818 flat angles P-C4'-P energy: -78.323 tors. eta vs tors. theta energy: -183.086 Dist. restrs. and SS energy: 28.818 (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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1960.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.205847 (E_RNA) where: Base-Base interactions energy: -1338.121 where: short stacking energy: -530.049 Base-Backbone interact. energy: -0.891 local terms energy: -640.194020 where: bonds (distance) C4'-P energy: -133.091 bonds (distance) P-C4' energy: -167.289 flat angles C4'-P-C4' energy: -139.166 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -115.978 Dist. restrs. and SS energy: 18.752 (S_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: 459 Temperature: 0.900000 Total energy: -3320.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3322.645731 (E_RNA) where: Base-Base interactions energy: -2280.930 where: short stacking energy: -939.465 Base-Backbone interact. energy: -2.212 local terms energy: -1039.503829 where: bonds (distance) C4'-P energy: -169.239 bonds (distance) P-C4' energy: -187.002 flat angles C4'-P-C4' energy: -215.696 flat angles P-C4'-P energy: -161.522 tors. eta vs tors. theta energy: -306.044 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -3166.934320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.934320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.568954 (E_RNA) where: Base-Base interactions energy: -2178.548 where: short stacking energy: -886.189 Base-Backbone interact. energy: -3.317 local terms energy: -987.704522 where: bonds (distance) C4'-P energy: -175.582 bonds (distance) P-C4' energy: -181.983 flat angles C4'-P-C4' energy: -210.786 flat angles P-C4'-P energy: -128.405 tors. eta vs tors. theta energy: -290.948 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -3010.964702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.964702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.149640 (E_RNA) where: Base-Base interactions energy: -2080.871 where: short stacking energy: -850.697 Base-Backbone interact. energy: -3.627 local terms energy: -942.651460 where: bonds (distance) C4'-P energy: -173.894 bonds (distance) P-C4' energy: -158.264 flat angles C4'-P-C4' energy: -187.174 flat angles P-C4'-P energy: -139.067 tors. eta vs tors. theta energy: -284.253 Dist. restrs. and SS energy: 16.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2911.884150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.884150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.378727 (E_RNA) where: Base-Base interactions energy: -2006.892 where: short stacking energy: -810.653 Base-Backbone interact. energy: -2.662 local terms energy: -905.825521 where: bonds (distance) C4'-P energy: -159.947 bonds (distance) P-C4' energy: -164.991 flat angles C4'-P-C4' energy: -197.621 flat angles P-C4'-P energy: -138.367 tors. eta vs tors. theta energy: -244.899 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2805.285113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.285113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.514765 (E_RNA) where: Base-Base interactions energy: -1920.973 where: short stacking energy: -796.809 Base-Backbone interact. energy: -1.709 local terms energy: -887.833361 where: bonds (distance) C4'-P energy: -154.980 bonds (distance) P-C4' energy: -152.731 flat angles C4'-P-C4' energy: -184.113 flat angles P-C4'-P energy: -128.265 tors. eta vs tors. theta energy: -267.744 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2736.398705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.633503 (E_RNA) where: Base-Base interactions energy: -1854.087 where: short stacking energy: -755.495 Base-Backbone interact. energy: -2.155 local terms energy: -888.390747 where: bonds (distance) C4'-P energy: -154.293 bonds (distance) P-C4' energy: -171.953 flat angles C4'-P-C4' energy: -196.483 flat angles P-C4'-P energy: -126.239 tors. eta vs tors. theta energy: -239.423 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2383.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.844250 (E_RNA) where: Base-Base interactions energy: -1638.131 where: short stacking energy: -659.599 Base-Backbone interact. energy: 4.857 local terms energy: -761.570875 where: bonds (distance) C4'-P energy: -165.214 bonds (distance) P-C4' energy: -125.093 flat angles C4'-P-C4' energy: -168.615 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -202.296 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2348.362765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.362765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.698097 (E_RNA) where: Base-Base interactions energy: -1559.271 where: short stacking energy: -657.839 Base-Backbone interact. energy: -1.498 local terms energy: -793.929719 where: bonds (distance) C4'-P energy: -137.329 bonds (distance) P-C4' energy: -169.644 flat angles C4'-P-C4' energy: -168.876 flat angles P-C4'-P energy: -110.340 tors. eta vs tors. theta energy: -207.741 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2224.933182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.933182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.745077 (E_RNA) where: Base-Base interactions energy: -1502.536 where: short stacking energy: -621.920 Base-Backbone interact. energy: 6.290 local terms energy: -747.498706 where: bonds (distance) C4'-P energy: -130.050 bonds (distance) P-C4' energy: -146.853 flat angles C4'-P-C4' energy: -162.495 flat angles P-C4'-P energy: -118.374 tors. eta vs tors. theta energy: -189.726 Dist. restrs. and SS energy: 18.812 (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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1860.704829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.704829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.562753 (E_RNA) where: Base-Base interactions energy: -1253.323 where: short stacking energy: -484.456 Base-Backbone interact. energy: -0.745 local terms energy: -632.494732 where: bonds (distance) C4'-P energy: -107.972 bonds (distance) P-C4' energy: -165.888 flat angles C4'-P-C4' energy: -143.522 flat angles P-C4'-P energy: -90.523 tors. eta vs tors. theta energy: -124.590 Dist. restrs. and SS energy: 25.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3358.105012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3358.105012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3366.089978 (E_RNA) where: Base-Base interactions energy: -2329.234 where: short stacking energy: -939.874 Base-Backbone interact. energy: 3.133 local terms energy: -1039.988646 where: bonds (distance) C4'-P energy: -177.011 bonds (distance) P-C4' energy: -191.244 flat angles C4'-P-C4' energy: -213.290 flat angles P-C4'-P energy: -155.745 tors. eta vs tors. theta energy: -302.699 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -3165.378598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.378598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.596391 (E_RNA) where: Base-Base interactions energy: -2161.316 where: short stacking energy: -860.800 Base-Backbone interact. energy: -1.897 local terms energy: -1005.383461 where: bonds (distance) C4'-P energy: -189.492 bonds (distance) P-C4' energy: -182.159 flat angles C4'-P-C4' energy: -209.439 flat angles P-C4'-P energy: -154.442 tors. eta vs tors. theta energy: -269.853 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -3021.050606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.050606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.452177 (E_RNA) where: Base-Base interactions energy: -2088.435 where: short stacking energy: -849.024 Base-Backbone interact. energy: -5.299 local terms energy: -935.718080 where: bonds (distance) C4'-P energy: -166.789 bonds (distance) P-C4' energy: -172.389 flat angles C4'-P-C4' energy: -200.094 flat angles P-C4'-P energy: -121.594 tors. eta vs tors. theta energy: -274.851 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2894.968125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.968125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.547939 (E_RNA) where: Base-Base interactions energy: -2011.824 where: short stacking energy: -827.640 Base-Backbone interact. energy: 0.587 local terms energy: -888.310513 where: bonds (distance) C4'-P energy: -155.761 bonds (distance) P-C4' energy: -173.723 flat angles C4'-P-C4' energy: -187.640 flat angles P-C4'-P energy: -107.065 tors. eta vs tors. theta energy: -264.122 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2866.018664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.018664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.420502 (E_RNA) where: Base-Base interactions energy: -1940.813 where: short stacking energy: -820.883 Base-Backbone interact. energy: -3.041 local terms energy: -928.566556 where: bonds (distance) C4'-P energy: -168.006 bonds (distance) P-C4' energy: -160.167 flat angles C4'-P-C4' energy: -203.260 flat angles P-C4'-P energy: -129.447 tors. eta vs tors. theta energy: -267.685 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2658.982088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.982088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.907430 (E_RNA) where: Base-Base interactions energy: -1838.397 where: short stacking energy: -738.923 Base-Backbone interact. energy: -0.956 local terms energy: -823.555083 where: bonds (distance) C4'-P energy: -146.072 bonds (distance) P-C4' energy: -159.739 flat angles C4'-P-C4' energy: -193.231 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -219.835 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2408.922025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.922025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.898759 (E_RNA) where: Base-Base interactions energy: -1653.854 where: short stacking energy: -693.917 Base-Backbone interact. energy: 1.919 local terms energy: -767.963563 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -135.540 flat angles C4'-P-C4' energy: -176.157 flat angles P-C4'-P energy: -110.635 tors. eta vs tors. theta energy: -205.385 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2314.795050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.795050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.460229 (E_RNA) where: Base-Base interactions energy: -1598.519 where: short stacking energy: -629.134 Base-Backbone interact. energy: -0.097 local terms energy: -724.844228 where: bonds (distance) C4'-P energy: -123.137 bonds (distance) P-C4' energy: -148.787 flat angles C4'-P-C4' energy: -149.432 flat angles P-C4'-P energy: -113.876 tors. eta vs tors. theta energy: -189.612 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2138.797954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.797954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.096466 (E_RNA) where: Base-Base interactions energy: -1462.719 where: short stacking energy: -553.339 Base-Backbone interact. energy: 1.709 local terms energy: -692.086960 where: bonds (distance) C4'-P energy: -139.826 bonds (distance) P-C4' energy: -158.670 flat angles C4'-P-C4' energy: -155.553 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -158.732 Dist. restrs. and SS energy: 14.299 (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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1896.047509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.047509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.880251 (E_RNA) where: Base-Base interactions energy: -1277.174 where: short stacking energy: -513.973 Base-Backbone interact. energy: -2.120 local terms energy: -652.586242 where: bonds (distance) C4'-P energy: -124.313 bonds (distance) P-C4' energy: -143.822 flat angles C4'-P-C4' energy: -136.139 flat angles P-C4'-P energy: -101.727 tors. eta vs tors. theta energy: -146.587 Dist. restrs. and SS energy: 35.833 (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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3314.840443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.840443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3320.701337 (E_RNA) where: Base-Base interactions energy: -2303.601 where: short stacking energy: -933.926 Base-Backbone interact. energy: -2.543 local terms energy: -1014.557345 where: bonds (distance) C4'-P energy: -183.280 bonds (distance) P-C4' energy: -183.078 flat angles C4'-P-C4' energy: -212.148 flat angles P-C4'-P energy: -146.478 tors. eta vs tors. theta energy: -289.572 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -3157.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.019099 (E_RNA) where: Base-Base interactions energy: -2193.466 where: short stacking energy: -905.259 Base-Backbone interact. energy: -3.198 local terms energy: -963.355583 where: bonds (distance) C4'-P energy: -161.157 bonds (distance) P-C4' energy: -179.202 flat angles C4'-P-C4' energy: -204.515 flat angles P-C4'-P energy: -124.367 tors. eta vs tors. theta energy: -294.115 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -3018.833479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.833479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.409026 (E_RNA) where: Base-Base interactions energy: -2070.838 where: short stacking energy: -875.507 Base-Backbone interact. energy: -0.790 local terms energy: -953.781233 where: bonds (distance) C4'-P energy: -176.993 bonds (distance) P-C4' energy: -168.184 flat angles C4'-P-C4' energy: -195.751 flat angles P-C4'-P energy: -129.845 tors. eta vs tors. theta energy: -283.008 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2926.762589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.762589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.395852 (E_RNA) where: Base-Base interactions energy: -2016.270 where: short stacking energy: -827.096 Base-Backbone interact. energy: -3.140 local terms energy: -912.985448 where: bonds (distance) C4'-P energy: -167.761 bonds (distance) P-C4' energy: -164.208 flat angles C4'-P-C4' energy: -193.412 flat angles P-C4'-P energy: -121.184 tors. eta vs tors. theta energy: -266.421 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2824.556885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.556885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.174783 (E_RNA) where: Base-Base interactions energy: -1915.153 where: short stacking energy: -814.932 Base-Backbone interact. energy: -0.948 local terms energy: -914.073771 where: bonds (distance) C4'-P energy: -163.885 bonds (distance) P-C4' energy: -156.244 flat angles C4'-P-C4' energy: -205.472 flat angles P-C4'-P energy: -130.900 tors. eta vs tors. theta energy: -257.573 Dist. restrs. and SS energy: 5.618 (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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2639.246216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.246216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.676581 (E_RNA) where: Base-Base interactions energy: -1825.224 where: short stacking energy: -724.407 Base-Backbone interact. energy: 5.143 local terms energy: -822.594856 where: bonds (distance) C4'-P energy: -149.983 bonds (distance) P-C4' energy: -144.391 flat angles C4'-P-C4' energy: -182.099 flat angles P-C4'-P energy: -113.020 tors. eta vs tors. theta energy: -233.102 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2469.088249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.088249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.782672 (E_RNA) where: Base-Base interactions energy: -1684.587 where: short stacking energy: -704.230 Base-Backbone interact. energy: 0.073 local terms energy: -791.268674 where: bonds (distance) C4'-P energy: -155.899 bonds (distance) P-C4' energy: -157.161 flat angles C4'-P-C4' energy: -175.849 flat angles P-C4'-P energy: -89.269 tors. eta vs tors. theta energy: -213.091 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2289.456509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.456509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.816322 (E_RNA) where: Base-Base interactions energy: -1556.104 where: short stacking energy: -627.370 Base-Backbone interact. energy: 1.885 local terms energy: -743.596805 where: bonds (distance) C4'-P energy: -157.478 bonds (distance) P-C4' energy: -156.051 flat angles C4'-P-C4' energy: -149.482 flat angles P-C4'-P energy: -102.193 tors. eta vs tors. theta energy: -178.394 Dist. restrs. and SS energy: 8.360 (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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2183.403277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.237444 (E_RNA) where: Base-Base interactions energy: -1477.551 where: short stacking energy: -570.622 Base-Backbone interact. energy: 4.167 local terms energy: -729.854070 where: bonds (distance) C4'-P energy: -171.290 bonds (distance) P-C4' energy: -142.977 flat angles C4'-P-C4' energy: -156.963 flat angles P-C4'-P energy: -90.095 tors. eta vs tors. theta energy: -168.529 Dist. restrs. and SS energy: 19.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1887.626347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.626347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.442497 (E_RNA) where: Base-Base interactions energy: -1258.432 where: short stacking energy: -483.625 Base-Backbone interact. energy: -1.051 local terms energy: -645.959857 where: bonds (distance) C4'-P energy: -134.981 bonds (distance) P-C4' energy: -145.556 flat angles C4'-P-C4' energy: -130.140 flat angles P-C4'-P energy: -94.992 tors. eta vs tors. theta energy: -140.290 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3277.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.402028 (E_RNA) where: Base-Base interactions energy: -2266.744 where: short stacking energy: -924.041 Base-Backbone interact. energy: 0.470 local terms energy: -1015.127956 where: bonds (distance) C4'-P energy: -182.014 bonds (distance) P-C4' energy: -193.551 flat angles C4'-P-C4' energy: -198.516 flat angles P-C4'-P energy: -146.462 tors. eta vs tors. theta energy: -294.585 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -3176.826598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.826598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.063884 (E_RNA) where: Base-Base interactions energy: -2177.535 where: short stacking energy: -892.977 Base-Backbone interact. energy: -5.626 local terms energy: -995.902013 where: bonds (distance) C4'-P energy: -171.694 bonds (distance) P-C4' energy: -181.500 flat angles C4'-P-C4' energy: -204.513 flat angles P-C4'-P energy: -154.928 tors. eta vs tors. theta energy: -283.267 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -3029.700994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.700994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.100992 (E_RNA) where: Base-Base interactions energy: -2052.557 where: short stacking energy: -856.531 Base-Backbone interact. energy: -4.384 local terms energy: -980.159714 where: bonds (distance) C4'-P energy: -179.441 bonds (distance) P-C4' energy: -176.236 flat angles C4'-P-C4' energy: -215.900 flat angles P-C4'-P energy: -127.493 tors. eta vs tors. theta energy: -281.089 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2891.572920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.572920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.008268 (E_RNA) where: Base-Base interactions energy: -1990.151 where: short stacking energy: -792.368 Base-Backbone interact. energy: -2.705 local terms energy: -904.153073 where: bonds (distance) C4'-P energy: -157.461 bonds (distance) P-C4' energy: -158.578 flat angles C4'-P-C4' energy: -188.537 flat angles P-C4'-P energy: -139.304 tors. eta vs tors. theta energy: -260.273 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2814.918750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.918750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.018499 (E_RNA) where: Base-Base interactions energy: -1916.516 where: short stacking energy: -781.049 Base-Backbone interact. energy: -1.136 local terms energy: -901.366154 where: bonds (distance) C4'-P energy: -161.217 bonds (distance) P-C4' energy: -165.413 flat angles C4'-P-C4' energy: -194.666 flat angles P-C4'-P energy: -129.583 tors. eta vs tors. theta energy: -250.487 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2647.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.666155 (E_RNA) where: Base-Base interactions energy: -1826.791 where: short stacking energy: -746.574 Base-Backbone interact. energy: -1.674 local terms energy: -826.201502 where: bonds (distance) C4'-P energy: -159.781 bonds (distance) P-C4' energy: -177.148 flat angles C4'-P-C4' energy: -177.300 flat angles P-C4'-P energy: -102.658 tors. eta vs tors. theta energy: -209.314 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2468.970204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.970204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.068528 (E_RNA) where: Base-Base interactions energy: -1653.647 where: short stacking energy: -680.970 Base-Backbone interact. energy: -2.850 local terms energy: -815.572409 where: bonds (distance) C4'-P energy: -152.878 bonds (distance) P-C4' energy: -180.597 flat angles C4'-P-C4' energy: -170.934 flat angles P-C4'-P energy: -97.702 tors. eta vs tors. theta energy: -213.461 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2242.347385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.347385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.125782 (E_RNA) where: Base-Base interactions energy: -1530.789 where: short stacking energy: -605.698 Base-Backbone interact. energy: -1.397 local terms energy: -717.939875 where: bonds (distance) C4'-P energy: -139.128 bonds (distance) P-C4' energy: -155.592 flat angles C4'-P-C4' energy: -151.229 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -167.397 Dist. restrs. and SS energy: 7.778 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2119.883527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.883527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.823271 (E_RNA) where: Base-Base interactions energy: -1480.489 where: short stacking energy: -591.952 Base-Backbone interact. energy: -0.864 local terms energy: -653.469862 where: bonds (distance) C4'-P energy: -114.902 bonds (distance) P-C4' energy: -111.505 flat angles C4'-P-C4' energy: -153.727 flat angles P-C4'-P energy: -102.727 tors. eta vs tors. theta energy: -170.610 Dist. restrs. and SS energy: 14.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1904.809082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.809082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.957741 (E_RNA) where: Base-Base interactions energy: -1273.277 where: short stacking energy: -501.512 Base-Backbone interact. energy: 0.331 local terms energy: -664.010841 where: bonds (distance) C4'-P energy: -146.036 bonds (distance) P-C4' energy: -123.991 flat angles C4'-P-C4' energy: -154.400 flat angles P-C4'-P energy: -104.154 tors. eta vs tors. theta energy: -135.430 Dist. restrs. and SS energy: 32.149 (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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3288.345513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.345513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.431920 (E_RNA) where: Base-Base interactions energy: -2278.572 where: short stacking energy: -948.192 Base-Backbone interact. energy: -2.515 local terms energy: -1011.344561 where: bonds (distance) C4'-P energy: -187.541 bonds (distance) P-C4' energy: -176.699 flat angles C4'-P-C4' energy: -211.458 flat angles P-C4'-P energy: -140.922 tors. eta vs tors. theta energy: -294.724 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -3164.354189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.354189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.751052 (E_RNA) where: Base-Base interactions energy: -2195.555 where: short stacking energy: -880.556 Base-Backbone interact. energy: 0.160 local terms energy: -974.356483 where: bonds (distance) C4'-P energy: -160.059 bonds (distance) P-C4' energy: -181.233 flat angles C4'-P-C4' energy: -210.943 flat angles P-C4'-P energy: -141.317 tors. eta vs tors. theta energy: -280.805 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -3012.151160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.151160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.414004 (E_RNA) where: Base-Base interactions energy: -2053.884 where: short stacking energy: -883.132 Base-Backbone interact. energy: -3.800 local terms energy: -962.730449 where: bonds (distance) C4'-P energy: -167.838 bonds (distance) P-C4' energy: -162.592 flat angles C4'-P-C4' energy: -197.467 flat angles P-C4'-P energy: -144.449 tors. eta vs tors. theta energy: -290.385 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2895.930136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.930136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.536189 (E_RNA) where: Base-Base interactions energy: -1980.936 where: short stacking energy: -828.364 Base-Backbone interact. energy: -3.666 local terms energy: -914.933943 where: bonds (distance) C4'-P energy: -153.543 bonds (distance) P-C4' energy: -169.111 flat angles C4'-P-C4' energy: -192.666 flat angles P-C4'-P energy: -140.268 tors. eta vs tors. theta energy: -259.345 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2852.289502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.289502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.763226 (E_RNA) where: Base-Base interactions energy: -1980.391 where: short stacking energy: -799.608 Base-Backbone interact. energy: -0.013 local terms energy: -876.358823 where: bonds (distance) C4'-P energy: -148.559 bonds (distance) P-C4' energy: -150.884 flat angles C4'-P-C4' energy: -191.798 flat angles P-C4'-P energy: -123.209 tors. eta vs tors. theta energy: -261.909 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2673.486016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.486016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.418105 (E_RNA) where: Base-Base interactions energy: -1817.940 where: short stacking energy: -738.599 Base-Backbone interact. energy: -3.147 local terms energy: -858.331657 where: bonds (distance) C4'-P energy: -156.388 bonds (distance) P-C4' energy: -169.970 flat angles C4'-P-C4' energy: -181.822 flat angles P-C4'-P energy: -125.351 tors. eta vs tors. theta energy: -224.801 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2469.755091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.755091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.124571 (E_RNA) where: Base-Base interactions energy: -1646.769 where: short stacking energy: -682.239 Base-Backbone interact. energy: -0.903 local terms energy: -828.451660 where: bonds (distance) C4'-P energy: -168.538 bonds (distance) P-C4' energy: -156.779 flat angles C4'-P-C4' energy: -174.888 flat angles P-C4'-P energy: -114.599 tors. eta vs tors. theta energy: -213.648 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2240.398059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.398059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.163152 (E_RNA) where: Base-Base interactions energy: -1517.207 where: short stacking energy: -606.238 Base-Backbone interact. energy: 4.496 local terms energy: -731.452399 where: bonds (distance) C4'-P energy: -146.698 bonds (distance) P-C4' energy: -152.052 flat angles C4'-P-C4' energy: -144.992 flat angles P-C4'-P energy: -105.381 tors. eta vs tors. theta energy: -182.329 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2048.045628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.045628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.760829 (E_RNA) where: Base-Base interactions energy: -1369.383 where: short stacking energy: -553.947 Base-Backbone interact. energy: -1.291 local terms energy: -710.086883 where: bonds (distance) C4'-P energy: -141.684 bonds (distance) P-C4' energy: -156.300 flat angles C4'-P-C4' energy: -166.896 flat angles P-C4'-P energy: -94.344 tors. eta vs tors. theta energy: -150.864 Dist. restrs. and SS energy: 32.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1900.254127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.254127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.600553 (E_RNA) where: Base-Base interactions energy: -1248.461 where: short stacking energy: -513.605 Base-Backbone interact. energy: -2.181 local terms energy: -686.958672 where: bonds (distance) C4'-P energy: -149.057 bonds (distance) P-C4' energy: -150.212 flat angles C4'-P-C4' energy: -156.577 flat angles P-C4'-P energy: -96.081 tors. eta vs tors. theta energy: -135.032 Dist. restrs. and SS energy: 37.346 (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: 464 Temperature: 0.900000 Total energy: -3235.287114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.287114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.774775 (E_RNA) where: Base-Base interactions energy: -2235.006 where: short stacking energy: -903.779 Base-Backbone interact. energy: -1.943 local terms energy: -1005.826671 where: bonds (distance) C4'-P energy: -170.171 bonds (distance) P-C4' energy: -189.914 flat angles C4'-P-C4' energy: -214.919 flat angles P-C4'-P energy: -141.370 tors. eta vs tors. theta energy: -289.453 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -3155.677197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.677197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.423824 (E_RNA) where: Base-Base interactions energy: -2196.880 where: short stacking energy: -886.305 Base-Backbone interact. energy: -2.306 local terms energy: -960.238244 where: bonds (distance) C4'-P energy: -176.409 bonds (distance) P-C4' energy: -168.983 flat angles C4'-P-C4' energy: -200.273 flat angles P-C4'-P energy: -138.126 tors. eta vs tors. theta energy: -276.448 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2998.681810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.681810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.221441 (E_RNA) where: Base-Base interactions energy: -2040.122 where: short stacking energy: -840.985 Base-Backbone interact. energy: -1.137 local terms energy: -961.962776 where: bonds (distance) C4'-P energy: -184.548 bonds (distance) P-C4' energy: -167.611 flat angles C4'-P-C4' energy: -205.106 flat angles P-C4'-P energy: -132.166 tors. eta vs tors. theta energy: -272.532 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2885.810318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.810318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.318246 (E_RNA) where: Base-Base interactions energy: -1950.761 where: short stacking energy: -827.022 Base-Backbone interact. energy: -3.715 local terms energy: -934.842017 where: bonds (distance) C4'-P energy: -165.595 bonds (distance) P-C4' energy: -165.384 flat angles C4'-P-C4' energy: -203.707 flat angles P-C4'-P energy: -144.236 tors. eta vs tors. theta energy: -255.919 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2837.262717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.262717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.561544 (E_RNA) where: Base-Base interactions energy: -1945.683 where: short stacking energy: -816.665 Base-Backbone interact. energy: 6.904 local terms energy: -905.782231 where: bonds (distance) C4'-P energy: -170.924 bonds (distance) P-C4' energy: -152.002 flat angles C4'-P-C4' energy: -207.485 flat angles P-C4'-P energy: -123.640 tors. eta vs tors. theta energy: -251.731 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2639.180294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.180294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.563269 (E_RNA) where: Base-Base interactions energy: -1797.087 where: short stacking energy: -741.451 Base-Backbone interact. energy: 2.051 local terms energy: -849.526792 where: bonds (distance) C4'-P energy: -156.597 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -180.778 flat angles P-C4'-P energy: -121.942 tors. eta vs tors. theta energy: -230.732 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2463.495047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.495047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.311612 (E_RNA) where: Base-Base interactions energy: -1642.889 where: short stacking energy: -694.048 Base-Backbone interact. energy: 0.700 local terms energy: -829.122700 where: bonds (distance) C4'-P energy: -158.917 bonds (distance) P-C4' energy: -155.668 flat angles C4'-P-C4' energy: -184.552 flat angles P-C4'-P energy: -109.432 tors. eta vs tors. theta energy: -220.553 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2261.783172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.783172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.408586 (E_RNA) where: Base-Base interactions energy: -1524.512 where: short stacking energy: -622.811 Base-Backbone interact. energy: 0.384 local terms energy: -744.280685 where: bonds (distance) C4'-P energy: -152.597 bonds (distance) P-C4' energy: -147.587 flat angles C4'-P-C4' energy: -175.686 flat angles P-C4'-P energy: -101.111 tors. eta vs tors. theta energy: -167.300 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2084.509631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.509631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.187751 (E_RNA) where: Base-Base interactions energy: -1398.060 where: short stacking energy: -562.982 Base-Backbone interact. energy: -2.455 local terms energy: -703.673365 where: bonds (distance) C4'-P energy: -146.967 bonds (distance) P-C4' energy: -155.704 flat angles C4'-P-C4' energy: -157.460 flat angles P-C4'-P energy: -94.959 tors. eta vs tors. theta energy: -148.584 Dist. restrs. and SS energy: 19.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -2014.059906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.059906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.189630 (E_RNA) where: Base-Base interactions energy: -1364.702 where: short stacking energy: -533.057 Base-Backbone interact. energy: 1.246 local terms energy: -675.733117 where: bonds (distance) C4'-P energy: -144.095 bonds (distance) P-C4' energy: -138.735 flat angles C4'-P-C4' energy: -134.981 flat angles P-C4'-P energy: -102.454 tors. eta vs tors. theta energy: -155.467 Dist. restrs. and SS energy: 25.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3262.506588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.506588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.788389 (E_RNA) where: Base-Base interactions energy: -2274.286 where: short stacking energy: -910.011 Base-Backbone interact. energy: -4.775 local terms energy: -988.727534 where: bonds (distance) C4'-P energy: -165.324 bonds (distance) P-C4' energy: -197.506 flat angles C4'-P-C4' energy: -204.854 flat angles P-C4'-P energy: -139.467 tors. eta vs tors. theta energy: -281.577 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -3158.392874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.392874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.743551 (E_RNA) where: Base-Base interactions energy: -2177.595 where: short stacking energy: -878.210 Base-Backbone interact. energy: -4.305 local terms energy: -979.843082 where: bonds (distance) C4'-P energy: -175.919 bonds (distance) P-C4' energy: -170.322 flat angles C4'-P-C4' energy: -204.675 flat angles P-C4'-P energy: -151.193 tors. eta vs tors. theta energy: -277.735 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -3030.423685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.423685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.865592 (E_RNA) where: Base-Base interactions energy: -2079.927 where: short stacking energy: -880.884 Base-Backbone interact. energy: -3.012 local terms energy: -955.926202 where: bonds (distance) C4'-P energy: -180.878 bonds (distance) P-C4' energy: -157.143 flat angles C4'-P-C4' energy: -202.325 flat angles P-C4'-P energy: -136.698 tors. eta vs tors. theta energy: -278.881 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2890.871942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.871942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.883324 (E_RNA) where: Base-Base interactions energy: -1942.271 where: short stacking energy: -825.401 Base-Backbone interact. energy: -3.574 local terms energy: -950.038104 where: bonds (distance) C4'-P energy: -157.358 bonds (distance) P-C4' energy: -177.559 flat angles C4'-P-C4' energy: -206.840 flat angles P-C4'-P energy: -129.053 tors. eta vs tors. theta energy: -279.229 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2814.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.208704 (E_RNA) where: Base-Base interactions energy: -1942.546 where: short stacking energy: -823.088 Base-Backbone interact. energy: 1.483 local terms energy: -877.145060 where: bonds (distance) C4'-P energy: -146.795 bonds (distance) P-C4' energy: -166.389 flat angles C4'-P-C4' energy: -192.908 flat angles P-C4'-P energy: -121.528 tors. eta vs tors. theta energy: -249.525 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2646.587510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.587510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.845752 (E_RNA) where: Base-Base interactions energy: -1838.692 where: short stacking energy: -740.231 Base-Backbone interact. energy: 0.548 local terms energy: -812.701932 where: bonds (distance) C4'-P energy: -157.313 bonds (distance) P-C4' energy: -159.421 flat angles C4'-P-C4' energy: -168.164 flat angles P-C4'-P energy: -124.560 tors. eta vs tors. theta energy: -203.244 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2433.562544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.562544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.959297 (E_RNA) where: Base-Base interactions energy: -1657.826 where: short stacking energy: -685.727 Base-Backbone interact. energy: -1.208 local terms energy: -783.924780 where: bonds (distance) C4'-P energy: -138.803 bonds (distance) P-C4' energy: -155.695 flat angles C4'-P-C4' energy: -159.053 flat angles P-C4'-P energy: -122.600 tors. eta vs tors. theta energy: -207.774 Dist. restrs. and SS energy: 9.397 (S_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: 465 Temperature: 1.250000 Total energy: -2279.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.924915 (E_RNA) where: Base-Base interactions energy: -1537.619 where: short stacking energy: -655.468 Base-Backbone interact. energy: -1.743 local terms energy: -746.563160 where: bonds (distance) C4'-P energy: -162.204 bonds (distance) P-C4' energy: -138.139 flat angles C4'-P-C4' energy: -154.913 flat angles P-C4'-P energy: -103.705 tors. eta vs tors. theta energy: -187.603 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2126.651213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.651213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.484503 (E_RNA) where: Base-Base interactions energy: -1406.658 where: short stacking energy: -585.048 Base-Backbone interact. energy: 1.330 local terms energy: -746.156594 where: bonds (distance) C4'-P energy: -154.129 bonds (distance) P-C4' energy: -163.932 flat angles C4'-P-C4' energy: -164.777 flat angles P-C4'-P energy: -88.927 tors. eta vs tors. theta energy: -174.392 Dist. restrs. and SS energy: 24.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1952.784817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.784817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.769155 (E_RNA) where: Base-Base interactions energy: -1312.781 where: short stacking energy: -535.114 Base-Backbone interact. energy: 5.146 local terms energy: -667.133769 where: bonds (distance) C4'-P energy: -123.218 bonds (distance) P-C4' energy: -156.508 flat angles C4'-P-C4' energy: -127.795 flat angles P-C4'-P energy: -105.021 tors. eta vs tors. theta energy: -154.592 Dist. restrs. and SS energy: 21.984 (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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3314.887315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.887315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3320.863865 (E_RNA) where: Base-Base interactions energy: -2303.323 where: short stacking energy: -921.250 Base-Backbone interact. energy: -3.809 local terms energy: -1013.732167 where: bonds (distance) C4'-P energy: -186.324 bonds (distance) P-C4' energy: -186.048 flat angles C4'-P-C4' energy: -196.520 flat angles P-C4'-P energy: -145.409 tors. eta vs tors. theta energy: -299.431 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -3169.796866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.796866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.052098 (E_RNA) where: Base-Base interactions energy: -2202.853 where: short stacking energy: -887.948 Base-Backbone interact. energy: -5.446 local terms energy: -965.753698 where: bonds (distance) C4'-P energy: -146.396 bonds (distance) P-C4' energy: -195.313 flat angles C4'-P-C4' energy: -206.178 flat angles P-C4'-P energy: -136.902 tors. eta vs tors. theta energy: -280.965 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2987.242184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.975532 (E_RNA) where: Base-Base interactions energy: -2053.767 where: short stacking energy: -867.269 Base-Backbone interact. energy: -0.105 local terms energy: -941.103805 where: bonds (distance) C4'-P energy: -180.567 bonds (distance) P-C4' energy: -173.917 flat angles C4'-P-C4' energy: -193.112 flat angles P-C4'-P energy: -120.959 tors. eta vs tors. theta energy: -272.548 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2875.492463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.492463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.590189 (E_RNA) where: Base-Base interactions energy: -1956.916 where: short stacking energy: -795.823 Base-Backbone interact. energy: -5.705 local terms energy: -917.968528 where: bonds (distance) C4'-P energy: -169.762 bonds (distance) P-C4' energy: -172.595 flat angles C4'-P-C4' energy: -204.338 flat angles P-C4'-P energy: -110.016 tors. eta vs tors. theta energy: -261.257 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2818.352859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.352859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.300393 (E_RNA) where: Base-Base interactions energy: -1952.665 where: short stacking energy: -750.133 Base-Backbone interact. energy: 9.442 local terms energy: -879.077333 where: bonds (distance) C4'-P energy: -155.234 bonds (distance) P-C4' energy: -175.346 flat angles C4'-P-C4' energy: -194.014 flat angles P-C4'-P energy: -111.879 tors. eta vs tors. theta energy: -242.603 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2721.923609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.923609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.528146 (E_RNA) where: Base-Base interactions energy: -1873.175 where: short stacking energy: -758.865 Base-Backbone interact. energy: -0.508 local terms energy: -851.845303 where: bonds (distance) C4'-P energy: -155.317 bonds (distance) P-C4' energy: -167.715 flat angles C4'-P-C4' energy: -170.558 flat angles P-C4'-P energy: -132.780 tors. eta vs tors. theta energy: -225.476 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2459.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.925096 (E_RNA) where: Base-Base interactions energy: -1673.126 where: short stacking energy: -688.932 Base-Backbone interact. energy: -1.176 local terms energy: -794.623535 where: bonds (distance) C4'-P energy: -148.927 bonds (distance) P-C4' energy: -138.311 flat angles C4'-P-C4' energy: -172.903 flat angles P-C4'-P energy: -126.089 tors. eta vs tors. theta energy: -208.394 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2252.992708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.992708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.403123 (E_RNA) where: Base-Base interactions energy: -1512.465 where: short stacking energy: -618.276 Base-Backbone interact. energy: -4.292 local terms energy: -742.646667 where: bonds (distance) C4'-P energy: -126.080 bonds (distance) P-C4' energy: -176.234 flat angles C4'-P-C4' energy: -146.479 flat angles P-C4'-P energy: -116.508 tors. eta vs tors. theta energy: -177.345 Dist. restrs. and SS energy: 6.410 (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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2105.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.057331 (E_RNA) where: Base-Base interactions energy: -1426.920 where: short stacking energy: -566.285 Base-Backbone interact. energy: -2.093 local terms energy: -703.043938 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -159.950 flat angles C4'-P-C4' energy: -143.665 flat angles P-C4'-P energy: -109.122 tors. eta vs tors. theta energy: -169.999 Dist. restrs. and SS energy: 27.004 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1903.449900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.449900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.533955 (E_RNA) where: Base-Base interactions energy: -1304.760 where: short stacking energy: -539.633 Base-Backbone interact. energy: -0.838 local terms energy: -633.935642 where: bonds (distance) C4'-P energy: -153.166 bonds (distance) P-C4' energy: -142.117 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -75.048 tors. eta vs tors. theta energy: -122.731 Dist. restrs. and SS energy: 36.084 (S_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: 467 Temperature: 0.900000 Total energy: -3315.633344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.633344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.177260 (E_RNA) where: Base-Base interactions energy: -2305.056 where: short stacking energy: -964.213 Base-Backbone interact. energy: -5.640 local terms energy: -1008.481507 where: bonds (distance) C4'-P energy: -165.123 bonds (distance) P-C4' energy: -193.883 flat angles C4'-P-C4' energy: -207.432 flat angles P-C4'-P energy: -141.902 tors. eta vs tors. theta energy: -300.142 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -3158.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.017281 (E_RNA) where: Base-Base interactions energy: -2180.899 where: short stacking energy: -887.535 Base-Backbone interact. energy: -7.423 local terms energy: -973.695477 where: bonds (distance) C4'-P energy: -173.108 bonds (distance) P-C4' energy: -191.829 flat angles C4'-P-C4' energy: -198.994 flat angles P-C4'-P energy: -133.313 tors. eta vs tors. theta energy: -276.452 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -3001.558570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.558570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.311012 (E_RNA) where: Base-Base interactions energy: -2049.375 where: short stacking energy: -854.824 Base-Backbone interact. energy: -1.247 local terms energy: -957.689260 where: bonds (distance) C4'-P energy: -159.156 bonds (distance) P-C4' energy: -182.433 flat angles C4'-P-C4' energy: -205.904 flat angles P-C4'-P energy: -128.334 tors. eta vs tors. theta energy: -281.862 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2859.742606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.742606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.024758 (E_RNA) where: Base-Base interactions energy: -1915.852 where: short stacking energy: -803.467 Base-Backbone interact. energy: -1.149 local terms energy: -946.023262 where: bonds (distance) C4'-P energy: -162.899 bonds (distance) P-C4' energy: -184.506 flat angles C4'-P-C4' energy: -191.856 flat angles P-C4'-P energy: -149.917 tors. eta vs tors. theta energy: -256.845 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2802.489957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.489957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.796015 (E_RNA) where: Base-Base interactions energy: -1961.607 where: short stacking energy: -773.370 Base-Backbone interact. energy: -1.631 local terms energy: -844.558829 where: bonds (distance) C4'-P energy: -170.708 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -185.030 flat angles P-C4'-P energy: -120.266 tors. eta vs tors. theta energy: -233.308 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2726.198595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.602979 (E_RNA) where: Base-Base interactions energy: -1842.969 where: short stacking energy: -764.684 Base-Backbone interact. energy: 0.512 local terms energy: -887.145915 where: bonds (distance) C4'-P energy: -160.743 bonds (distance) P-C4' energy: -177.016 flat angles C4'-P-C4' energy: -186.324 flat angles P-C4'-P energy: -129.312 tors. eta vs tors. theta energy: -233.750 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2443.529259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.529259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.287853 (E_RNA) where: Base-Base interactions energy: -1671.779 where: short stacking energy: -658.524 Base-Backbone interact. energy: -0.759 local terms energy: -782.749548 where: bonds (distance) C4'-P energy: -153.066 bonds (distance) P-C4' energy: -148.504 flat angles C4'-P-C4' energy: -185.346 flat angles P-C4'-P energy: -101.629 tors. eta vs tors. theta energy: -194.204 Dist. restrs. and SS energy: 11.759 (S_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: 467 Temperature: 1.250000 Total energy: -2272.476319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.476319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.226062 (E_RNA) where: Base-Base interactions energy: -1557.163 where: short stacking energy: -602.089 Base-Backbone interact. energy: -0.595 local terms energy: -720.468831 where: bonds (distance) C4'-P energy: -133.080 bonds (distance) P-C4' energy: -150.889 flat angles C4'-P-C4' energy: -158.218 flat angles P-C4'-P energy: -113.535 tors. eta vs tors. theta energy: -164.748 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2086.228507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.228507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.723272 (E_RNA) where: Base-Base interactions energy: -1443.197 where: short stacking energy: -592.210 Base-Backbone interact. energy: 1.388 local terms energy: -667.914149 where: bonds (distance) C4'-P energy: -126.564 bonds (distance) P-C4' energy: -141.623 flat angles C4'-P-C4' energy: -134.524 flat angles P-C4'-P energy: -112.016 tors. eta vs tors. theta energy: -153.187 Dist. restrs. and SS energy: 23.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1954.953511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.877402 (E_RNA) where: Base-Base interactions energy: -1358.399 where: short stacking energy: -524.160 Base-Backbone interact. energy: 0.693 local terms energy: -621.171268 where: bonds (distance) C4'-P energy: -150.184 bonds (distance) P-C4' energy: -122.299 flat angles C4'-P-C4' energy: -150.774 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -129.843 Dist. restrs. and SS energy: 23.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -3303.771549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.771549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3308.221546 (E_RNA) where: Base-Base interactions energy: -2292.228 where: short stacking energy: -951.743 Base-Backbone interact. energy: -0.543 local terms energy: -1015.450206 where: bonds (distance) C4'-P energy: -167.908 bonds (distance) P-C4' energy: -187.500 flat angles C4'-P-C4' energy: -207.609 flat angles P-C4'-P energy: -155.703 tors. eta vs tors. theta energy: -296.731 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -3155.683419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.683419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.336645 (E_RNA) where: Base-Base interactions energy: -2178.520 where: short stacking energy: -877.289 Base-Backbone interact. energy: -5.477 local terms energy: -975.339434 where: bonds (distance) C4'-P energy: -173.118 bonds (distance) P-C4' energy: -182.447 flat angles C4'-P-C4' energy: -197.223 flat angles P-C4'-P energy: -137.699 tors. eta vs tors. theta energy: -284.852 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -3035.461463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.461463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.121822 (E_RNA) where: Base-Base interactions energy: -2106.082 where: short stacking energy: -871.447 Base-Backbone interact. energy: -0.262 local terms energy: -938.778256 where: bonds (distance) C4'-P energy: -172.112 bonds (distance) P-C4' energy: -174.412 flat angles C4'-P-C4' energy: -190.490 flat angles P-C4'-P energy: -118.593 tors. eta vs tors. theta energy: -283.171 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2900.303693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.296511 (E_RNA) where: Base-Base interactions energy: -1984.630 where: short stacking energy: -836.207 Base-Backbone interact. energy: -3.346 local terms energy: -919.320368 where: bonds (distance) C4'-P energy: -171.764 bonds (distance) P-C4' energy: -166.807 flat angles C4'-P-C4' energy: -180.017 flat angles P-C4'-P energy: -119.258 tors. eta vs tors. theta energy: -281.475 Dist. restrs. and SS energy: 6.993 (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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2810.023517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.023517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.191290 (E_RNA) where: Base-Base interactions energy: -1948.522 where: short stacking energy: -788.825 Base-Backbone interact. energy: 4.693 local terms energy: -869.361916 where: bonds (distance) C4'-P energy: -153.826 bonds (distance) P-C4' energy: -146.259 flat angles C4'-P-C4' energy: -187.859 flat angles P-C4'-P energy: -134.337 tors. eta vs tors. theta energy: -247.081 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2722.390834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.390834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.349543 (E_RNA) where: Base-Base interactions energy: -1914.804 where: short stacking energy: -742.969 Base-Backbone interact. energy: 1.551 local terms energy: -813.096218 where: bonds (distance) C4'-P energy: -126.185 bonds (distance) P-C4' energy: -171.142 flat angles C4'-P-C4' energy: -169.735 flat angles P-C4'-P energy: -122.265 tors. eta vs tors. theta energy: -223.770 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2412.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.744761 (E_RNA) where: Base-Base interactions energy: -1604.258 where: short stacking energy: -677.232 Base-Backbone interact. energy: -4.149 local terms energy: -812.338429 where: bonds (distance) C4'-P energy: -158.136 bonds (distance) P-C4' energy: -153.434 flat angles C4'-P-C4' energy: -185.158 flat angles P-C4'-P energy: -120.115 tors. eta vs tors. theta energy: -195.495 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2285.911653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.911653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.040014 (E_RNA) where: Base-Base interactions energy: -1564.972 where: short stacking energy: -626.483 Base-Backbone interact. energy: 1.205 local terms energy: -728.273202 where: bonds (distance) C4'-P energy: -152.310 bonds (distance) P-C4' energy: -134.138 flat angles C4'-P-C4' energy: -156.705 flat angles P-C4'-P energy: -106.609 tors. eta vs tors. theta energy: -178.511 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2073.690473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.999395 (E_RNA) where: Base-Base interactions energy: -1401.567 where: short stacking energy: -546.285 Base-Backbone interact. energy: -1.419 local terms energy: -694.013712 where: bonds (distance) C4'-P energy: -137.661 bonds (distance) P-C4' energy: -151.891 flat angles C4'-P-C4' energy: -152.677 flat angles P-C4'-P energy: -100.299 tors. eta vs tors. theta energy: -151.486 Dist. restrs. and SS energy: 23.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1946.277106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.277106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.289580 (E_RNA) where: Base-Base interactions energy: -1329.894 where: short stacking energy: -548.746 Base-Backbone interact. energy: 7.483 local terms energy: -663.877835 where: bonds (distance) C4'-P energy: -131.230 bonds (distance) P-C4' energy: -145.066 flat angles C4'-P-C4' energy: -150.818 flat angles P-C4'-P energy: -101.221 tors. eta vs tors. theta energy: -135.542 Dist. restrs. and SS energy: 40.012 (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: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3289.170834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.170834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3294.832461 (E_RNA) where: Base-Base interactions energy: -2280.560 where: short stacking energy: -935.129 Base-Backbone interact. energy: 8.739 local terms energy: -1023.011735 where: bonds (distance) C4'-P energy: -185.798 bonds (distance) P-C4' energy: -186.649 flat angles C4'-P-C4' energy: -206.239 flat angles P-C4'-P energy: -148.420 tors. eta vs tors. theta energy: -295.906 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -3152.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.154155 (E_RNA) where: Base-Base interactions energy: -2177.715 where: short stacking energy: -851.291 Base-Backbone interact. energy: -9.363 local terms energy: -969.076577 where: bonds (distance) C4'-P energy: -174.254 bonds (distance) P-C4' energy: -186.681 flat angles C4'-P-C4' energy: -206.993 flat angles P-C4'-P energy: -128.883 tors. eta vs tors. theta energy: -272.266 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -3000.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.132271 (E_RNA) where: Base-Base interactions energy: -2034.814 where: short stacking energy: -839.490 Base-Backbone interact. energy: 1.288 local terms energy: -973.606512 where: bonds (distance) C4'-P energy: -164.925 bonds (distance) P-C4' energy: -187.696 flat angles C4'-P-C4' energy: -207.169 flat angles P-C4'-P energy: -131.651 tors. eta vs tors. theta energy: -282.166 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2901.005807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.005807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.403365 (E_RNA) where: Base-Base interactions energy: -1992.866 where: short stacking energy: -827.920 Base-Backbone interact. energy: 1.397 local terms energy: -918.934290 where: bonds (distance) C4'-P energy: -173.043 bonds (distance) P-C4' energy: -168.080 flat angles C4'-P-C4' energy: -189.117 flat angles P-C4'-P energy: -125.735 tors. eta vs tors. theta energy: -262.959 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2782.510711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.510711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.513232 (E_RNA) where: Base-Base interactions energy: -1986.175 where: short stacking energy: -783.483 Base-Backbone interact. energy: 0.582 local terms energy: -800.920038 where: bonds (distance) C4'-P energy: -133.391 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -168.792 flat angles P-C4'-P energy: -131.344 tors. eta vs tors. theta energy: -239.840 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2724.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.135249 (E_RNA) where: Base-Base interactions energy: -1877.944 where: short stacking energy: -743.385 Base-Backbone interact. energy: 0.344 local terms energy: -854.535187 where: bonds (distance) C4'-P energy: -159.613 bonds (distance) P-C4' energy: -158.799 flat angles C4'-P-C4' energy: -183.430 flat angles P-C4'-P energy: -116.251 tors. eta vs tors. theta energy: -236.442 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2451.519138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.519138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.062059 (E_RNA) where: Base-Base interactions energy: -1660.486 where: short stacking energy: -660.223 Base-Backbone interact. energy: -1.504 local terms energy: -799.071515 where: bonds (distance) C4'-P energy: -154.207 bonds (distance) P-C4' energy: -169.231 flat angles C4'-P-C4' energy: -152.699 flat angles P-C4'-P energy: -122.829 tors. eta vs tors. theta energy: -200.106 Dist. restrs. and SS energy: 9.543 (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: 469 Temperature: 1.250000 Total energy: -2304.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.215952 (E_RNA) where: Base-Base interactions energy: -1560.720 where: short stacking energy: -650.121 Base-Backbone interact. energy: -4.303 local terms energy: -748.193825 where: bonds (distance) C4'-P energy: -153.818 bonds (distance) P-C4' energy: -139.634 flat angles C4'-P-C4' energy: -182.084 flat angles P-C4'-P energy: -101.319 tors. eta vs tors. theta energy: -171.339 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2102.929871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.929871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.767214 (E_RNA) where: Base-Base interactions energy: -1419.721 where: short stacking energy: -620.623 Base-Backbone interact. energy: -1.977 local terms energy: -710.069247 where: bonds (distance) C4'-P energy: -131.985 bonds (distance) P-C4' energy: -153.352 flat angles C4'-P-C4' energy: -162.942 flat angles P-C4'-P energy: -88.585 tors. eta vs tors. theta energy: -173.205 Dist. restrs. and SS energy: 28.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1912.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.376071 (E_RNA) where: Base-Base interactions energy: -1279.348 where: short stacking energy: -496.483 Base-Backbone interact. energy: -0.326 local terms energy: -665.701821 where: bonds (distance) C4'-P energy: -139.967 bonds (distance) P-C4' energy: -148.869 flat angles C4'-P-C4' energy: -158.076 flat angles P-C4'-P energy: -106.673 tors. eta vs tors. theta energy: -112.116 Dist. restrs. and SS energy: 32.570 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3295.663142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3295.663142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.314725 (E_RNA) where: Base-Base interactions energy: -2268.207 where: short stacking energy: -927.071 Base-Backbone interact. energy: -6.535 local terms energy: -1025.573115 where: bonds (distance) C4'-P energy: -194.555 bonds (distance) P-C4' energy: -179.219 flat angles C4'-P-C4' energy: -212.541 flat angles P-C4'-P energy: -153.778 tors. eta vs tors. theta energy: -285.480 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -3151.664496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.664496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.915190 (E_RNA) where: Base-Base interactions energy: -2188.668 where: short stacking energy: -903.780 Base-Backbone interact. energy: -6.201 local terms energy: -962.046455 where: bonds (distance) C4'-P energy: -160.685 bonds (distance) P-C4' energy: -178.470 flat angles C4'-P-C4' energy: -202.303 flat angles P-C4'-P energy: -134.985 tors. eta vs tors. theta energy: -285.604 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -3001.728646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.728646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.690651 (E_RNA) where: Base-Base interactions energy: -2088.768 where: short stacking energy: -871.461 Base-Backbone interact. energy: -4.080 local terms energy: -920.842970 where: bonds (distance) C4'-P energy: -168.466 bonds (distance) P-C4' energy: -157.355 flat angles C4'-P-C4' energy: -191.459 flat angles P-C4'-P energy: -124.141 tors. eta vs tors. theta energy: -279.423 Dist. restrs. and SS energy: 11.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2923.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.690949 (E_RNA) where: Base-Base interactions energy: -1978.883 where: short stacking energy: -817.304 Base-Backbone interact. energy: -2.783 local terms energy: -946.024152 where: bonds (distance) C4'-P energy: -162.603 bonds (distance) P-C4' energy: -184.784 flat angles C4'-P-C4' energy: -197.000 flat angles P-C4'-P energy: -138.290 tors. eta vs tors. theta energy: -263.347 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2815.208783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.208783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.505540 (E_RNA) where: Base-Base interactions energy: -1940.267 where: short stacking energy: -769.735 Base-Backbone interact. energy: -3.900 local terms energy: -877.338206 where: bonds (distance) C4'-P energy: -154.613 bonds (distance) P-C4' energy: -176.320 flat angles C4'-P-C4' energy: -188.178 flat angles P-C4'-P energy: -107.688 tors. eta vs tors. theta energy: -250.539 Dist. restrs. and SS energy: 6.297 (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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2763.671813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.671813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.143516 (E_RNA) where: Base-Base interactions energy: -1899.103 where: short stacking energy: -805.492 Base-Backbone interact. energy: 0.953 local terms energy: -869.994232 where: bonds (distance) C4'-P energy: -149.604 bonds (distance) P-C4' energy: -167.745 flat angles C4'-P-C4' energy: -182.362 flat angles P-C4'-P energy: -124.493 tors. eta vs tors. theta energy: -245.790 Dist. restrs. and SS energy: 4.472 (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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2376.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.750631 (E_RNA) where: Base-Base interactions energy: -1621.755 where: short stacking energy: -659.201 Base-Backbone interact. energy: 2.106 local terms energy: -767.101626 where: bonds (distance) C4'-P energy: -133.940 bonds (distance) P-C4' energy: -153.251 flat angles C4'-P-C4' energy: -168.572 flat angles P-C4'-P energy: -112.308 tors. eta vs tors. theta energy: -199.031 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2304.633687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.391996 (E_RNA) where: Base-Base interactions energy: -1581.526 where: short stacking energy: -643.540 Base-Backbone interact. energy: -0.208 local terms energy: -730.657864 where: bonds (distance) C4'-P energy: -124.878 bonds (distance) P-C4' energy: -156.065 flat angles C4'-P-C4' energy: -147.536 flat angles P-C4'-P energy: -107.782 tors. eta vs tors. theta energy: -194.397 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1986.592131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.592131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.793476 (E_RNA) where: Base-Base interactions energy: -1378.818 where: short stacking energy: -560.091 Base-Backbone interact. energy: 15.932 local terms energy: -645.907984 where: bonds (distance) C4'-P energy: -147.882 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -153.862 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -127.418 Dist. restrs. and SS energy: 22.201 (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: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1917.037520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.037520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.392331 (E_RNA) where: Base-Base interactions energy: -1273.030 where: short stacking energy: -525.459 Base-Backbone interact. energy: 2.947 local terms energy: -682.309460 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -141.823 flat angles C4'-P-C4' energy: -152.988 flat angles P-C4'-P energy: -100.434 tors. eta vs tors. theta energy: -158.069 Dist. restrs. and SS energy: 35.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3279.755421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.755421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.950233 (E_RNA) where: Base-Base interactions energy: -2259.040 where: short stacking energy: -928.207 Base-Backbone interact. energy: -4.970 local terms energy: -1018.939507 where: bonds (distance) C4'-P energy: -191.575 bonds (distance) P-C4' energy: -194.583 flat angles C4'-P-C4' energy: -215.390 flat angles P-C4'-P energy: -133.780 tors. eta vs tors. theta energy: -283.610 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -3155.059600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.059600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.922731 (E_RNA) where: Base-Base interactions energy: -2176.807 where: short stacking energy: -860.064 Base-Backbone interact. energy: -4.812 local terms energy: -978.303173 where: bonds (distance) C4'-P energy: -191.018 bonds (distance) P-C4' energy: -168.148 flat angles C4'-P-C4' energy: -208.330 flat angles P-C4'-P energy: -137.210 tors. eta vs tors. theta energy: -273.596 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2985.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.591481 (E_RNA) where: Base-Base interactions energy: -2055.116 where: short stacking energy: -856.658 Base-Backbone interact. energy: 5.747 local terms energy: -946.222349 where: bonds (distance) C4'-P energy: -180.816 bonds (distance) P-C4' energy: -173.537 flat angles C4'-P-C4' energy: -190.686 flat angles P-C4'-P energy: -126.566 tors. eta vs tors. theta energy: -274.618 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2879.536712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.536712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.907301 (E_RNA) where: Base-Base interactions energy: -1964.815 where: short stacking energy: -830.658 Base-Backbone interact. energy: 0.373 local terms energy: -922.465883 where: bonds (distance) C4'-P energy: -168.610 bonds (distance) P-C4' energy: -157.831 flat angles C4'-P-C4' energy: -196.042 flat angles P-C4'-P energy: -125.683 tors. eta vs tors. theta energy: -274.299 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2813.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.178169 (E_RNA) where: Base-Base interactions energy: -1961.907 where: short stacking energy: -827.446 Base-Backbone interact. energy: 1.459 local terms energy: -859.730269 where: bonds (distance) C4'-P energy: -129.376 bonds (distance) P-C4' energy: -166.403 flat angles C4'-P-C4' energy: -200.216 flat angles P-C4'-P energy: -109.847 tors. eta vs tors. theta energy: -253.888 Dist. restrs. and SS energy: 6.799 (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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2734.641274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.641274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.475433 (E_RNA) where: Base-Base interactions energy: -1882.887 where: short stacking energy: -787.159 Base-Backbone interact. energy: 3.937 local terms energy: -859.525478 where: bonds (distance) C4'-P energy: -144.936 bonds (distance) P-C4' energy: -155.891 flat angles C4'-P-C4' energy: -183.461 flat angles P-C4'-P energy: -122.597 tors. eta vs tors. theta energy: -252.641 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2380.285392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.823783 (E_RNA) where: Base-Base interactions energy: -1594.618 where: short stacking energy: -657.174 Base-Backbone interact. energy: 0.031 local terms energy: -793.236578 where: bonds (distance) C4'-P energy: -152.303 bonds (distance) P-C4' energy: -135.879 flat angles C4'-P-C4' energy: -168.998 flat angles P-C4'-P energy: -124.770 tors. eta vs tors. theta energy: -211.286 Dist. restrs. and SS energy: 7.538 (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: 471 Temperature: 1.250000 Total energy: -2310.102807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.102807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.549745 (E_RNA) where: Base-Base interactions energy: -1586.679 where: short stacking energy: -626.922 Base-Backbone interact. energy: 3.830 local terms energy: -737.700888 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -144.014 flat angles C4'-P-C4' energy: -162.306 flat angles P-C4'-P energy: -104.372 tors. eta vs tors. theta energy: -185.550 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2067.200113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.200113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.730723 (E_RNA) where: Base-Base interactions energy: -1408.153 where: short stacking energy: -571.926 Base-Backbone interact. energy: 0.209 local terms energy: -682.787012 where: bonds (distance) C4'-P energy: -142.561 bonds (distance) P-C4' energy: -136.045 flat angles C4'-P-C4' energy: -168.210 flat angles P-C4'-P energy: -86.883 tors. eta vs tors. theta energy: -149.088 Dist. restrs. and SS energy: 23.531 (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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1995.361694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.361694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.571703 (E_RNA) where: Base-Base interactions energy: -1340.001 where: short stacking energy: -537.174 Base-Backbone interact. energy: 0.869 local terms energy: -677.440308 where: bonds (distance) C4'-P energy: -155.306 bonds (distance) P-C4' energy: -134.351 flat angles C4'-P-C4' energy: -163.229 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -147.022 Dist. restrs. and SS energy: 21.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -3330.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3334.411296 (E_RNA) where: Base-Base interactions energy: -2336.670 where: short stacking energy: -952.603 Base-Backbone interact. energy: -6.364 local terms energy: -991.377630 where: bonds (distance) C4'-P energy: -167.973 bonds (distance) P-C4' energy: -176.210 flat angles C4'-P-C4' energy: -202.650 flat angles P-C4'-P energy: -143.597 tors. eta vs tors. theta energy: -300.949 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -3163.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.006468 (E_RNA) where: Base-Base interactions energy: -2166.910 where: short stacking energy: -884.570 Base-Backbone interact. energy: -6.145 local terms energy: -995.951589 where: bonds (distance) C4'-P energy: -186.482 bonds (distance) P-C4' energy: -183.105 flat angles C4'-P-C4' energy: -190.410 flat angles P-C4'-P energy: -145.463 tors. eta vs tors. theta energy: -290.492 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2997.276731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.276731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.753886 (E_RNA) where: Base-Base interactions energy: -2065.912 where: short stacking energy: -850.618 Base-Backbone interact. energy: -2.143 local terms energy: -938.698645 where: bonds (distance) C4'-P energy: -166.498 bonds (distance) P-C4' energy: -180.664 flat angles C4'-P-C4' energy: -191.030 flat angles P-C4'-P energy: -122.976 tors. eta vs tors. theta energy: -277.531 Dist. restrs. and SS energy: 9.477 (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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2901.735412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.735412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.457537 (E_RNA) where: Base-Base interactions energy: -1996.812 where: short stacking energy: -881.650 Base-Backbone interact. energy: -2.351 local terms energy: -906.293914 where: bonds (distance) C4'-P energy: -154.593 bonds (distance) P-C4' energy: -155.896 flat angles C4'-P-C4' energy: -186.376 flat angles P-C4'-P energy: -133.224 tors. eta vs tors. theta energy: -276.205 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2783.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.229486 (E_RNA) where: Base-Base interactions energy: -1913.806 where: short stacking energy: -790.966 Base-Backbone interact. energy: -0.370 local terms energy: -877.053025 where: bonds (distance) C4'-P energy: -166.527 bonds (distance) P-C4' energy: -165.248 flat angles C4'-P-C4' energy: -180.944 flat angles P-C4'-P energy: -114.293 tors. eta vs tors. theta energy: -250.040 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2783.858798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.858798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.466352 (E_RNA) where: Base-Base interactions energy: -1954.166 where: short stacking energy: -777.189 Base-Backbone interact. energy: -1.468 local terms energy: -831.831459 where: bonds (distance) C4'-P energy: -135.516 bonds (distance) P-C4' energy: -152.234 flat angles C4'-P-C4' energy: -172.791 flat angles P-C4'-P energy: -121.838 tors. eta vs tors. theta energy: -249.454 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2379.320421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.320421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.686100 (E_RNA) where: Base-Base interactions energy: -1663.836 where: short stacking energy: -671.397 Base-Backbone interact. energy: 1.185 local terms energy: -722.035315 where: bonds (distance) C4'-P energy: -130.898 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -177.172 flat angles P-C4'-P energy: -92.526 tors. eta vs tors. theta energy: -191.665 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2316.518086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.518086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.200019 (E_RNA) where: Base-Base interactions energy: -1580.228 where: short stacking energy: -651.037 Base-Backbone interact. energy: -1.198 local terms energy: -742.773912 where: bonds (distance) C4'-P energy: -146.301 bonds (distance) P-C4' energy: -146.664 flat angles C4'-P-C4' energy: -147.339 flat angles P-C4'-P energy: -105.460 tors. eta vs tors. theta energy: -197.010 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2072.825373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.825373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.103177 (E_RNA) where: Base-Base interactions energy: -1433.701 where: short stacking energy: -578.135 Base-Backbone interact. energy: -0.456 local terms energy: -668.946527 where: bonds (distance) C4'-P energy: -143.404 bonds (distance) P-C4' energy: -122.432 flat angles C4'-P-C4' energy: -150.046 flat angles P-C4'-P energy: -80.615 tors. eta vs tors. theta energy: -172.449 Dist. restrs. and SS energy: 30.278 (S_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: 472 Temperature: 1.350000 Total energy: -2036.011862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.011862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.678336 (E_RNA) where: Base-Base interactions energy: -1382.826 where: short stacking energy: -547.258 Base-Backbone interact. energy: -1.306 local terms energy: -675.546421 where: bonds (distance) C4'-P energy: -123.684 bonds (distance) P-C4' energy: -138.776 flat angles C4'-P-C4' energy: -166.828 flat angles P-C4'-P energy: -85.367 tors. eta vs tors. theta energy: -160.892 Dist. restrs. and SS energy: 23.666 (S_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: 473 Temperature: 0.900000 Total energy: -3301.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3301.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3307.420624 (E_RNA) where: Base-Base interactions energy: -2318.284 where: short stacking energy: -948.654 Base-Backbone interact. energy: -5.480 local terms energy: -983.656701 where: bonds (distance) C4'-P energy: -187.228 bonds (distance) P-C4' energy: -185.841 flat angles C4'-P-C4' energy: -193.472 flat angles P-C4'-P energy: -133.179 tors. eta vs tors. theta energy: -283.937 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -3167.056870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.056870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.945791 (E_RNA) where: Base-Base interactions energy: -2170.614 where: short stacking energy: -882.146 Base-Backbone interact. energy: -6.950 local terms energy: -993.381844 where: bonds (distance) C4'-P energy: -177.967 bonds (distance) P-C4' energy: -187.931 flat angles C4'-P-C4' energy: -205.458 flat angles P-C4'-P energy: -142.595 tors. eta vs tors. theta energy: -279.431 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -3023.458487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.458487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.942578 (E_RNA) where: Base-Base interactions energy: -2080.076 where: short stacking energy: -850.061 Base-Backbone interact. energy: -5.026 local terms energy: -950.840859 where: bonds (distance) C4'-P energy: -185.911 bonds (distance) P-C4' energy: -179.395 flat angles C4'-P-C4' energy: -194.230 flat angles P-C4'-P energy: -125.201 tors. eta vs tors. theta energy: -266.103 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2917.585086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.585086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.231067 (E_RNA) where: Base-Base interactions energy: -2043.802 where: short stacking energy: -845.674 Base-Backbone interact. energy: 4.645 local terms energy: -885.074118 where: bonds (distance) C4'-P energy: -142.854 bonds (distance) P-C4' energy: -159.059 flat angles C4'-P-C4' energy: -183.557 flat angles P-C4'-P energy: -132.031 tors. eta vs tors. theta energy: -267.575 Dist. restrs. and SS energy: 6.646 (S_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: 473 Temperature: 1.100000 Total energy: -2820.087178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.087178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.925371 (E_RNA) where: Base-Base interactions energy: -1937.916 where: short stacking energy: -802.437 Base-Backbone interact. energy: -1.746 local terms energy: -887.262872 where: bonds (distance) C4'-P energy: -149.544 bonds (distance) P-C4' energy: -168.228 flat angles C4'-P-C4' energy: -185.350 flat angles P-C4'-P energy: -141.699 tors. eta vs tors. theta energy: -242.443 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2741.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.777051 (E_RNA) where: Base-Base interactions energy: -1868.352 where: short stacking energy: -779.286 Base-Backbone interact. energy: -5.734 local terms energy: -871.691389 where: bonds (distance) C4'-P energy: -159.930 bonds (distance) P-C4' energy: -170.529 flat angles C4'-P-C4' energy: -171.766 flat angles P-C4'-P energy: -117.712 tors. eta vs tors. theta energy: -251.755 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2405.101641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.101641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.413821 (E_RNA) where: Base-Base interactions energy: -1626.498 where: short stacking energy: -671.697 Base-Backbone interact. energy: 0.573 local terms energy: -787.488620 where: bonds (distance) C4'-P energy: -142.423 bonds (distance) P-C4' energy: -162.938 flat angles C4'-P-C4' energy: -186.547 flat angles P-C4'-P energy: -103.694 tors. eta vs tors. theta energy: -191.886 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2355.355268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.355268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.982000 (E_RNA) where: Base-Base interactions energy: -1580.976 where: short stacking energy: -644.181 Base-Backbone interact. energy: -3.429 local terms energy: -777.577473 where: bonds (distance) C4'-P energy: -153.443 bonds (distance) P-C4' energy: -156.734 flat angles C4'-P-C4' energy: -176.843 flat angles P-C4'-P energy: -105.077 tors. eta vs tors. theta energy: -185.481 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2068.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.592566 (E_RNA) where: Base-Base interactions energy: -1386.685 where: short stacking energy: -568.255 Base-Backbone interact. energy: -4.153 local terms energy: -700.754469 where: bonds (distance) C4'-P energy: -135.581 bonds (distance) P-C4' energy: -157.514 flat angles C4'-P-C4' energy: -166.825 flat angles P-C4'-P energy: -84.793 tors. eta vs tors. theta energy: -156.041 Dist. restrs. and SS energy: 22.802 (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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1938.729988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.729988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.056587 (E_RNA) where: Base-Base interactions energy: -1298.717 where: short stacking energy: -493.315 Base-Backbone interact. energy: 3.799 local terms energy: -663.138983 where: bonds (distance) C4'-P energy: -144.818 bonds (distance) P-C4' energy: -143.187 flat angles C4'-P-C4' energy: -151.342 flat angles P-C4'-P energy: -91.263 tors. eta vs tors. theta energy: -132.529 Dist. restrs. and SS energy: 19.327 (S_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: 474 Temperature: 0.900000 Total energy: -3278.089413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.089413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.337371 (E_RNA) where: Base-Base interactions energy: -2251.161 where: short stacking energy: -942.646 Base-Backbone interact. energy: -2.110 local terms energy: -1028.065774 where: bonds (distance) C4'-P energy: -194.539 bonds (distance) P-C4' energy: -180.828 flat angles C4'-P-C4' energy: -220.166 flat angles P-C4'-P energy: -134.640 tors. eta vs tors. theta energy: -297.893 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -3171.510493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.510493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.300540 (E_RNA) where: Base-Base interactions energy: -2185.152 where: short stacking energy: -869.809 Base-Backbone interact. energy: -7.049 local terms energy: -984.098844 where: bonds (distance) C4'-P energy: -169.839 bonds (distance) P-C4' energy: -187.408 flat angles C4'-P-C4' energy: -214.526 flat angles P-C4'-P energy: -135.301 tors. eta vs tors. theta energy: -277.025 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2981.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.617373 (E_RNA) where: Base-Base interactions energy: -2056.158 where: short stacking energy: -825.578 Base-Backbone interact. energy: -3.845 local terms energy: -930.614132 where: bonds (distance) C4'-P energy: -174.394 bonds (distance) P-C4' energy: -167.780 flat angles C4'-P-C4' energy: -199.718 flat angles P-C4'-P energy: -118.899 tors. eta vs tors. theta energy: -269.824 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2888.616782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.616782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.908357 (E_RNA) where: Base-Base interactions energy: -1983.836 where: short stacking energy: -824.316 Base-Backbone interact. energy: -0.836 local terms energy: -907.236331 where: bonds (distance) C4'-P energy: -170.913 bonds (distance) P-C4' energy: -159.711 flat angles C4'-P-C4' energy: -190.359 flat angles P-C4'-P energy: -124.128 tors. eta vs tors. theta energy: -262.125 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2875.886866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.886866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.152681 (E_RNA) where: Base-Base interactions energy: -2004.019 where: short stacking energy: -813.336 Base-Backbone interact. energy: -1.832 local terms energy: -873.301028 where: bonds (distance) C4'-P energy: -147.449 bonds (distance) P-C4' energy: -157.909 flat angles C4'-P-C4' energy: -191.208 flat angles P-C4'-P energy: -118.233 tors. eta vs tors. theta energy: -258.501 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2694.959036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.959036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.036181 (E_RNA) where: Base-Base interactions energy: -1871.044 where: short stacking energy: -781.427 Base-Backbone interact. energy: -2.514 local terms energy: -826.479017 where: bonds (distance) C4'-P energy: -141.601 bonds (distance) P-C4' energy: -147.226 flat angles C4'-P-C4' energy: -185.757 flat angles P-C4'-P energy: -108.253 tors. eta vs tors. theta energy: -243.642 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2441.059558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.059558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.417222 (E_RNA) where: Base-Base interactions energy: -1625.965 where: short stacking energy: -655.197 Base-Backbone interact. energy: -1.099 local terms energy: -820.352778 where: bonds (distance) C4'-P energy: -147.532 bonds (distance) P-C4' energy: -153.368 flat angles C4'-P-C4' energy: -185.236 flat angles P-C4'-P energy: -118.972 tors. eta vs tors. theta energy: -215.245 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2361.868461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.868461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.802231 (E_RNA) where: Base-Base interactions energy: -1594.752 where: short stacking energy: -634.908 Base-Backbone interact. energy: -1.840 local terms energy: -774.210846 where: bonds (distance) C4'-P energy: -148.819 bonds (distance) P-C4' energy: -140.193 flat angles C4'-P-C4' energy: -156.249 flat angles P-C4'-P energy: -129.625 tors. eta vs tors. theta energy: -199.324 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2026.251414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.251414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.673256 (E_RNA) where: Base-Base interactions energy: -1363.002 where: short stacking energy: -544.043 Base-Backbone interact. energy: -2.189 local terms energy: -686.482156 where: bonds (distance) C4'-P energy: -136.955 bonds (distance) P-C4' energy: -148.108 flat angles C4'-P-C4' energy: -159.892 flat angles P-C4'-P energy: -84.241 tors. eta vs tors. theta energy: -157.287 Dist. restrs. and SS energy: 25.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1976.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.087232 (E_RNA) where: Base-Base interactions energy: -1344.252 where: short stacking energy: -539.758 Base-Backbone interact. energy: -2.957 local terms energy: -648.877612 where: bonds (distance) C4'-P energy: -116.765 bonds (distance) P-C4' energy: -161.470 flat angles C4'-P-C4' energy: -152.080 flat angles P-C4'-P energy: -73.555 tors. eta vs tors. theta energy: -145.008 Dist. restrs. and SS energy: 19.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3253.671023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.671023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.001421 (E_RNA) where: Base-Base interactions energy: -2273.165 where: short stacking energy: -922.007 Base-Backbone interact. energy: -0.355 local terms energy: -984.482031 where: bonds (distance) C4'-P energy: -182.084 bonds (distance) P-C4' energy: -164.203 flat angles C4'-P-C4' energy: -209.641 flat angles P-C4'-P energy: -144.643 tors. eta vs tors. theta energy: -283.910 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -3169.143450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.143450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.018959 (E_RNA) where: Base-Base interactions energy: -2173.702 where: short stacking energy: -863.523 Base-Backbone interact. energy: -5.600 local terms energy: -992.716943 where: bonds (distance) C4'-P energy: -188.437 bonds (distance) P-C4' energy: -174.756 flat angles C4'-P-C4' energy: -208.317 flat angles P-C4'-P energy: -148.964 tors. eta vs tors. theta energy: -272.244 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2982.702516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.702516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.161691 (E_RNA) where: Base-Base interactions energy: -2057.778 where: short stacking energy: -848.226 Base-Backbone interact. energy: 0.670 local terms energy: -935.053595 where: bonds (distance) C4'-P energy: -166.581 bonds (distance) P-C4' energy: -152.709 flat angles C4'-P-C4' energy: -206.411 flat angles P-C4'-P energy: -132.521 tors. eta vs tors. theta energy: -276.831 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2884.120251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.120251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.225499 (E_RNA) where: Base-Base interactions energy: -1982.141 where: short stacking energy: -819.185 Base-Backbone interact. energy: -2.395 local terms energy: -905.689620 where: bonds (distance) C4'-P energy: -167.873 bonds (distance) P-C4' energy: -145.703 flat angles C4'-P-C4' energy: -197.845 flat angles P-C4'-P energy: -124.372 tors. eta vs tors. theta energy: -269.896 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2900.881136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.881136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.611986 (E_RNA) where: Base-Base interactions energy: -2014.546 where: short stacking energy: -835.268 Base-Backbone interact. energy: 3.219 local terms energy: -893.285220 where: bonds (distance) C4'-P energy: -165.848 bonds (distance) P-C4' energy: -153.692 flat angles C4'-P-C4' energy: -186.286 flat angles P-C4'-P energy: -123.947 tors. eta vs tors. theta energy: -263.513 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2643.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.844105 (E_RNA) where: Base-Base interactions energy: -1817.226 where: short stacking energy: -758.712 Base-Backbone interact. energy: -2.573 local terms energy: -828.044810 where: bonds (distance) C4'-P energy: -147.430 bonds (distance) P-C4' energy: -165.586 flat angles C4'-P-C4' energy: -171.489 flat angles P-C4'-P energy: -116.221 tors. eta vs tors. theta energy: -227.319 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2429.373404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.373404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.182957 (E_RNA) where: Base-Base interactions energy: -1655.712 where: short stacking energy: -681.967 Base-Backbone interact. energy: -3.363 local terms energy: -777.107955 where: bonds (distance) C4'-P energy: -151.765 bonds (distance) P-C4' energy: -145.945 flat angles C4'-P-C4' energy: -171.681 flat angles P-C4'-P energy: -116.400 tors. eta vs tors. theta energy: -191.317 Dist. restrs. and SS energy: 6.810 (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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2344.256208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.256208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.155519 (E_RNA) where: Base-Base interactions energy: -1601.973 where: short stacking energy: -649.536 Base-Backbone interact. energy: -3.041 local terms energy: -747.141120 where: bonds (distance) C4'-P energy: -136.071 bonds (distance) P-C4' energy: -140.542 flat angles C4'-P-C4' energy: -172.132 flat angles P-C4'-P energy: -101.688 tors. eta vs tors. theta energy: -196.707 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2102.495148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.495148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.002064 (E_RNA) where: Base-Base interactions energy: -1450.532 where: short stacking energy: -587.421 Base-Backbone interact. energy: 3.469 local terms energy: -672.939041 where: bonds (distance) C4'-P energy: -138.506 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -145.173 flat angles P-C4'-P energy: -76.067 tors. eta vs tors. theta energy: -174.134 Dist. restrs. and SS energy: 17.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1910.672445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.672445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.570285 (E_RNA) where: Base-Base interactions energy: -1304.160 where: short stacking energy: -501.411 Base-Backbone interact. energy: 9.146 local terms energy: -646.556393 where: bonds (distance) C4'-P energy: -149.271 bonds (distance) P-C4' energy: -146.642 flat angles C4'-P-C4' energy: -155.980 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -138.734 Dist. restrs. and SS energy: 30.898 (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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3267.714421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.714421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.071980 (E_RNA) where: Base-Base interactions energy: -2254.310 where: short stacking energy: -940.669 Base-Backbone interact. energy: -2.967 local terms energy: -1017.795163 where: bonds (distance) C4'-P energy: -190.813 bonds (distance) P-C4' energy: -188.224 flat angles C4'-P-C4' energy: -212.285 flat angles P-C4'-P energy: -131.352 tors. eta vs tors. theta energy: -295.121 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -3170.428461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.428461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.536726 (E_RNA) where: Base-Base interactions energy: -2196.840 where: short stacking energy: -888.819 Base-Backbone interact. energy: -2.012 local terms energy: -974.684580 where: bonds (distance) C4'-P energy: -180.712 bonds (distance) P-C4' energy: -184.781 flat angles C4'-P-C4' energy: -200.095 flat angles P-C4'-P energy: -125.288 tors. eta vs tors. theta energy: -283.810 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -3028.165472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.165472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.201717 (E_RNA) where: Base-Base interactions energy: -2078.239 where: short stacking energy: -844.944 Base-Backbone interact. energy: 0.718 local terms energy: -958.680813 where: bonds (distance) C4'-P energy: -161.989 bonds (distance) P-C4' energy: -181.929 flat angles C4'-P-C4' energy: -196.523 flat angles P-C4'-P energy: -139.361 tors. eta vs tors. theta energy: -278.878 Dist. restrs. and SS energy: 8.036 (S_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: 476 Temperature: 1.050000 Total energy: -2878.123285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.123285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.413100 (E_RNA) where: Base-Base interactions energy: -1986.470 where: short stacking energy: -826.657 Base-Backbone interact. energy: -2.126 local terms energy: -893.817623 where: bonds (distance) C4'-P energy: -155.831 bonds (distance) P-C4' energy: -161.678 flat angles C4'-P-C4' energy: -196.528 flat angles P-C4'-P energy: -126.765 tors. eta vs tors. theta energy: -253.014 Dist. restrs. and SS energy: 4.290 (S_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: 476 Temperature: 1.100000 Total energy: -2828.735032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.735032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.728299 (E_RNA) where: Base-Base interactions energy: -1939.831 where: short stacking energy: -793.687 Base-Backbone interact. energy: -3.169 local terms energy: -889.728058 where: bonds (distance) C4'-P energy: -149.268 bonds (distance) P-C4' energy: -169.526 flat angles C4'-P-C4' energy: -180.060 flat angles P-C4'-P energy: -128.431 tors. eta vs tors. theta energy: -262.443 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2598.276402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.276402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.020937 (E_RNA) where: Base-Base interactions energy: -1791.817 where: short stacking energy: -740.020 Base-Backbone interact. energy: -1.411 local terms energy: -810.792455 where: bonds (distance) C4'-P energy: -152.314 bonds (distance) P-C4' energy: -147.151 flat angles C4'-P-C4' energy: -169.608 flat angles P-C4'-P energy: -110.696 tors. eta vs tors. theta energy: -231.023 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2475.274821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.274821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.039491 (E_RNA) where: Base-Base interactions energy: -1692.351 where: short stacking energy: -692.890 Base-Backbone interact. energy: -0.137 local terms energy: -791.551321 where: bonds (distance) C4'-P energy: -153.239 bonds (distance) P-C4' energy: -154.094 flat angles C4'-P-C4' energy: -159.208 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -217.120 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2312.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.822037 (E_RNA) where: Base-Base interactions energy: -1602.859 where: short stacking energy: -642.501 Base-Backbone interact. energy: 3.244 local terms energy: -720.206272 where: bonds (distance) C4'-P energy: -136.685 bonds (distance) P-C4' energy: -161.586 flat angles C4'-P-C4' energy: -142.702 flat angles P-C4'-P energy: -98.366 tors. eta vs tors. theta energy: -180.867 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2115.884932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.884932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.067282 (E_RNA) where: Base-Base interactions energy: -1422.944 where: short stacking energy: -575.371 Base-Backbone interact. energy: 2.968 local terms energy: -717.090942 where: bonds (distance) C4'-P energy: -151.990 bonds (distance) P-C4' energy: -165.814 flat angles C4'-P-C4' energy: -152.275 flat angles P-C4'-P energy: -92.932 tors. eta vs tors. theta energy: -154.080 Dist. restrs. and SS energy: 21.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1857.039882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.039882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.515453 (E_RNA) where: Base-Base interactions energy: -1220.280 where: short stacking energy: -484.764 Base-Backbone interact. energy: -3.093 local terms energy: -670.142796 where: bonds (distance) C4'-P energy: -143.373 bonds (distance) P-C4' energy: -135.754 flat angles C4'-P-C4' energy: -164.196 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -119.316 Dist. restrs. and SS energy: 36.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3288.387312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.387312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.319740 (E_RNA) where: Base-Base interactions energy: -2274.787 where: short stacking energy: -937.520 Base-Backbone interact. energy: -0.009 local terms energy: -1021.523961 where: bonds (distance) C4'-P energy: -194.347 bonds (distance) P-C4' energy: -185.718 flat angles C4'-P-C4' energy: -203.440 flat angles P-C4'-P energy: -145.485 tors. eta vs tors. theta energy: -292.535 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -3196.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.745517 (E_RNA) where: Base-Base interactions energy: -2210.877 where: short stacking energy: -922.794 Base-Backbone interact. energy: -4.352 local terms energy: -985.515787 where: bonds (distance) C4'-P energy: -176.810 bonds (distance) P-C4' energy: -168.941 flat angles C4'-P-C4' energy: -211.480 flat angles P-C4'-P energy: -141.692 tors. eta vs tors. theta energy: -286.593 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -3039.204115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.204115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.109798 (E_RNA) where: Base-Base interactions energy: -2092.497 where: short stacking energy: -866.317 Base-Backbone interact. energy: -2.906 local terms energy: -950.706149 where: bonds (distance) C4'-P energy: -158.330 bonds (distance) P-C4' energy: -176.032 flat angles C4'-P-C4' energy: -203.240 flat angles P-C4'-P energy: -136.217 tors. eta vs tors. theta energy: -276.888 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2854.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.986528 (E_RNA) where: Base-Base interactions energy: -1970.202 where: short stacking energy: -806.875 Base-Backbone interact. energy: -1.684 local terms energy: -887.100273 where: bonds (distance) C4'-P energy: -148.217 bonds (distance) P-C4' energy: -160.666 flat angles C4'-P-C4' energy: -194.208 flat angles P-C4'-P energy: -131.495 tors. eta vs tors. theta energy: -252.515 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2840.531417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.531417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.676740 (E_RNA) where: Base-Base interactions energy: -1957.380 where: short stacking energy: -799.569 Base-Backbone interact. energy: -2.229 local terms energy: -885.067119 where: bonds (distance) C4'-P energy: -159.026 bonds (distance) P-C4' energy: -156.842 flat angles C4'-P-C4' energy: -185.771 flat angles P-C4'-P energy: -134.525 tors. eta vs tors. theta energy: -248.903 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2657.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.771458 (E_RNA) where: Base-Base interactions energy: -1801.923 where: short stacking energy: -746.760 Base-Backbone interact. energy: 0.128 local terms energy: -859.975987 where: bonds (distance) C4'-P energy: -169.088 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -190.146 flat angles P-C4'-P energy: -108.368 tors. eta vs tors. theta energy: -239.778 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2453.607719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.607719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.952243 (E_RNA) where: Base-Base interactions energy: -1653.362 where: short stacking energy: -684.274 Base-Backbone interact. energy: 1.626 local terms energy: -811.215942 where: bonds (distance) C4'-P energy: -156.438 bonds (distance) P-C4' energy: -157.187 flat angles C4'-P-C4' energy: -179.323 flat angles P-C4'-P energy: -114.022 tors. eta vs tors. theta energy: -204.246 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2294.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.176878 (E_RNA) where: Base-Base interactions energy: -1552.021 where: short stacking energy: -627.697 Base-Backbone interact. energy: 4.026 local terms energy: -754.181765 where: bonds (distance) C4'-P energy: -135.507 bonds (distance) P-C4' energy: -154.186 flat angles C4'-P-C4' energy: -182.999 flat angles P-C4'-P energy: -89.326 tors. eta vs tors. theta energy: -192.163 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2131.092534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.092534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.155542 (E_RNA) where: Base-Base interactions energy: -1478.460 where: short stacking energy: -601.902 Base-Backbone interact. energy: 0.456 local terms energy: -668.151700 where: bonds (distance) C4'-P energy: -133.636 bonds (distance) P-C4' energy: -122.309 flat angles C4'-P-C4' energy: -152.752 flat angles P-C4'-P energy: -79.467 tors. eta vs tors. theta energy: -179.988 Dist. restrs. and SS energy: 15.063 (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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1856.540057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.540057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.771148 (E_RNA) where: Base-Base interactions energy: -1248.102 where: short stacking energy: -490.516 Base-Backbone interact. energy: -1.254 local terms energy: -652.415189 where: bonds (distance) C4'-P energy: -151.165 bonds (distance) P-C4' energy: -151.342 flat angles C4'-P-C4' energy: -148.427 flat angles P-C4'-P energy: -74.399 tors. eta vs tors. theta energy: -127.082 Dist. restrs. and SS energy: 45.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3270.905678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.905678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.242631 (E_RNA) where: Base-Base interactions energy: -2282.339 where: short stacking energy: -941.101 Base-Backbone interact. energy: 0.759 local terms energy: -997.663154 where: bonds (distance) C4'-P energy: -176.738 bonds (distance) P-C4' energy: -174.404 flat angles C4'-P-C4' energy: -208.337 flat angles P-C4'-P energy: -147.750 tors. eta vs tors. theta energy: -290.434 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -3152.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.444974 (E_RNA) where: Base-Base interactions energy: -2169.460 where: short stacking energy: -879.649 Base-Backbone interact. energy: -9.515 local terms energy: -975.469927 where: bonds (distance) C4'-P energy: -181.976 bonds (distance) P-C4' energy: -172.244 flat angles C4'-P-C4' energy: -197.668 flat angles P-C4'-P energy: -142.536 tors. eta vs tors. theta energy: -281.046 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -3036.972941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.383386 (E_RNA) where: Base-Base interactions energy: -2106.939 where: short stacking energy: -866.409 Base-Backbone interact. energy: 0.556 local terms energy: -941.999738 where: bonds (distance) C4'-P energy: -178.800 bonds (distance) P-C4' energy: -157.000 flat angles C4'-P-C4' energy: -199.344 flat angles P-C4'-P energy: -128.472 tors. eta vs tors. theta energy: -278.384 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2878.687683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.687683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.613899 (E_RNA) where: Base-Base interactions energy: -1987.331 where: short stacking energy: -815.398 Base-Backbone interact. energy: 3.105 local terms energy: -898.387997 where: bonds (distance) C4'-P energy: -143.932 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -188.562 flat angles P-C4'-P energy: -139.053 tors. eta vs tors. theta energy: -267.363 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2819.089964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.089964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.407216 (E_RNA) where: Base-Base interactions energy: -1972.147 where: short stacking energy: -810.587 Base-Backbone interact. energy: 1.359 local terms energy: -853.619308 where: bonds (distance) C4'-P energy: -150.880 bonds (distance) P-C4' energy: -156.146 flat angles C4'-P-C4' energy: -166.075 flat angles P-C4'-P energy: -124.343 tors. eta vs tors. theta energy: -256.175 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2665.815403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.815403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.330197 (E_RNA) where: Base-Base interactions energy: -1813.678 where: short stacking energy: -761.614 Base-Backbone interact. energy: -1.058 local terms energy: -856.593745 where: bonds (distance) C4'-P energy: -149.773 bonds (distance) P-C4' energy: -157.001 flat angles C4'-P-C4' energy: -185.960 flat angles P-C4'-P energy: -124.047 tors. eta vs tors. theta energy: -239.813 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2429.533798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.533798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.345161 (E_RNA) where: Base-Base interactions energy: -1637.400 where: short stacking energy: -658.004 Base-Backbone interact. energy: -1.303 local terms energy: -796.642591 where: bonds (distance) C4'-P energy: -158.522 bonds (distance) P-C4' energy: -157.526 flat angles C4'-P-C4' energy: -173.261 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -215.814 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2302.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.069716 (E_RNA) where: Base-Base interactions energy: -1571.998 where: short stacking energy: -608.119 Base-Backbone interact. energy: 6.820 local terms energy: -745.891805 where: bonds (distance) C4'-P energy: -122.489 bonds (distance) P-C4' energy: -165.941 flat angles C4'-P-C4' energy: -156.186 flat angles P-C4'-P energy: -119.928 tors. eta vs tors. theta energy: -181.348 Dist. restrs. and SS energy: 8.801 (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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2196.390225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.325817 (E_RNA) where: Base-Base interactions energy: -1517.574 where: short stacking energy: -617.009 Base-Backbone interact. energy: -1.092 local terms energy: -690.659513 where: bonds (distance) C4'-P energy: -120.040 bonds (distance) P-C4' energy: -147.760 flat angles C4'-P-C4' energy: -162.263 flat angles P-C4'-P energy: -82.550 tors. eta vs tors. theta energy: -178.047 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1888.420023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.420023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.473252 (E_RNA) where: Base-Base interactions energy: -1295.440 where: short stacking energy: -504.011 Base-Backbone interact. energy: 2.790 local terms energy: -625.822566 where: bonds (distance) C4'-P energy: -142.895 bonds (distance) P-C4' energy: -128.347 flat angles C4'-P-C4' energy: -148.122 flat angles P-C4'-P energy: -68.759 tors. eta vs tors. theta energy: -137.699 Dist. restrs. and SS energy: 30.053 (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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3288.559636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.559636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.101506 (E_RNA) where: Base-Base interactions energy: -2277.955 where: short stacking energy: -951.346 Base-Backbone interact. energy: -5.352 local terms energy: -1013.795203 where: bonds (distance) C4'-P energy: -183.348 bonds (distance) P-C4' energy: -167.082 flat angles C4'-P-C4' energy: -218.809 flat angles P-C4'-P energy: -159.711 tors. eta vs tors. theta energy: -284.845 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -3201.601826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.601826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.732428 (E_RNA) where: Base-Base interactions energy: -2214.344 where: short stacking energy: -911.683 Base-Backbone interact. energy: -6.478 local terms energy: -983.910724 where: bonds (distance) C4'-P energy: -170.372 bonds (distance) P-C4' energy: -179.038 flat angles C4'-P-C4' energy: -200.758 flat angles P-C4'-P energy: -152.240 tors. eta vs tors. theta energy: -281.502 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -3016.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.497340 (E_RNA) where: Base-Base interactions energy: -2068.658 where: short stacking energy: -864.919 Base-Backbone interact. energy: 1.227 local terms energy: -959.066349 where: bonds (distance) C4'-P energy: -179.192 bonds (distance) P-C4' energy: -171.341 flat angles C4'-P-C4' energy: -203.075 flat angles P-C4'-P energy: -127.246 tors. eta vs tors. theta energy: -278.213 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2996.204397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.204397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.137359 (E_RNA) where: Base-Base interactions energy: -2039.060 where: short stacking energy: -901.137 Base-Backbone interact. energy: 2.191 local terms energy: -961.268725 where: bonds (distance) C4'-P energy: -174.601 bonds (distance) P-C4' energy: -171.141 flat angles C4'-P-C4' energy: -194.853 flat angles P-C4'-P energy: -143.377 tors. eta vs tors. theta energy: -277.297 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2811.955136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.955136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.634891 (E_RNA) where: Base-Base interactions energy: -1981.356 where: short stacking energy: -812.170 Base-Backbone interact. energy: -1.710 local terms energy: -832.569256 where: bonds (distance) C4'-P energy: -135.077 bonds (distance) P-C4' energy: -135.726 flat angles C4'-P-C4' energy: -172.685 flat angles P-C4'-P energy: -138.195 tors. eta vs tors. theta energy: -250.886 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2648.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.205669 (E_RNA) where: Base-Base interactions energy: -1822.247 where: short stacking energy: -745.419 Base-Backbone interact. energy: 3.971 local terms energy: -834.929460 where: bonds (distance) C4'-P energy: -149.064 bonds (distance) P-C4' energy: -136.338 flat angles C4'-P-C4' energy: -183.886 flat angles P-C4'-P energy: -122.521 tors. eta vs tors. theta energy: -243.120 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2463.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.839014 (E_RNA) where: Base-Base interactions energy: -1666.258 where: short stacking energy: -670.362 Base-Backbone interact. energy: -1.295 local terms energy: -807.285942 where: bonds (distance) C4'-P energy: -126.575 bonds (distance) P-C4' energy: -174.795 flat angles C4'-P-C4' energy: -174.705 flat angles P-C4'-P energy: -112.404 tors. eta vs tors. theta energy: -218.806 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2280.237523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.237523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.211597 (E_RNA) where: Base-Base interactions energy: -1551.273 where: short stacking energy: -639.535 Base-Backbone interact. energy: -3.483 local terms energy: -735.455721 where: bonds (distance) C4'-P energy: -145.391 bonds (distance) P-C4' energy: -156.186 flat angles C4'-P-C4' energy: -163.911 flat angles P-C4'-P energy: -95.623 tors. eta vs tors. theta energy: -174.345 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2142.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.610066 (E_RNA) where: Base-Base interactions energy: -1477.734 where: short stacking energy: -593.772 Base-Backbone interact. energy: -1.147 local terms energy: -684.729047 where: bonds (distance) C4'-P energy: -146.655 bonds (distance) P-C4' energy: -140.274 flat angles C4'-P-C4' energy: -157.802 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -156.787 Dist. restrs. and SS energy: 20.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1946.378363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.378363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.518486 (E_RNA) where: Base-Base interactions energy: -1286.505 where: short stacking energy: -488.669 Base-Backbone interact. energy: -3.827 local terms energy: -685.186279 where: bonds (distance) C4'-P energy: -144.675 bonds (distance) P-C4' energy: -150.129 flat angles C4'-P-C4' energy: -157.614 flat angles P-C4'-P energy: -98.108 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 29.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3280.093563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.093563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.021028 (E_RNA) where: Base-Base interactions energy: -2269.392 where: short stacking energy: -907.582 Base-Backbone interact. energy: -2.056 local terms energy: -1016.572386 where: bonds (distance) C4'-P energy: -189.899 bonds (distance) P-C4' energy: -185.076 flat angles C4'-P-C4' energy: -212.567 flat angles P-C4'-P energy: -142.329 tors. eta vs tors. theta energy: -286.701 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -3148.775307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.775307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.705570 (E_RNA) where: Base-Base interactions energy: -2162.862 where: short stacking energy: -895.625 Base-Backbone interact. energy: -10.118 local terms energy: -979.726366 where: bonds (distance) C4'-P energy: -172.498 bonds (distance) P-C4' energy: -178.190 flat angles C4'-P-C4' energy: -209.167 flat angles P-C4'-P energy: -145.783 tors. eta vs tors. theta energy: -274.088 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2996.451856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.451856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.442864 (E_RNA) where: Base-Base interactions energy: -2057.570 where: short stacking energy: -864.963 Base-Backbone interact. energy: -3.216 local terms energy: -940.656996 where: bonds (distance) C4'-P energy: -168.586 bonds (distance) P-C4' energy: -180.751 flat angles C4'-P-C4' energy: -198.732 flat angles P-C4'-P energy: -125.805 tors. eta vs tors. theta energy: -266.783 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2945.353642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.353642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.732836 (E_RNA) where: Base-Base interactions energy: -2059.095 where: short stacking energy: -835.224 Base-Backbone interact. energy: -4.173 local terms energy: -893.464814 where: bonds (distance) C4'-P energy: -150.209 bonds (distance) P-C4' energy: -155.762 flat angles C4'-P-C4' energy: -194.814 flat angles P-C4'-P energy: -118.299 tors. eta vs tors. theta energy: -274.381 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2778.638236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.638236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.443668 (E_RNA) where: Base-Base interactions energy: -1911.765 where: short stacking energy: -780.629 Base-Backbone interact. energy: -0.111 local terms energy: -870.567130 where: bonds (distance) C4'-P energy: -166.760 bonds (distance) P-C4' energy: -137.456 flat angles C4'-P-C4' energy: -193.578 flat angles P-C4'-P energy: -127.300 tors. eta vs tors. theta energy: -245.473 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2724.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.774168 (E_RNA) where: Base-Base interactions energy: -1843.609 where: short stacking energy: -786.432 Base-Backbone interact. energy: -1.508 local terms energy: -886.656965 where: bonds (distance) C4'-P energy: -169.121 bonds (distance) P-C4' energy: -158.294 flat angles C4'-P-C4' energy: -185.229 flat angles P-C4'-P energy: -132.411 tors. eta vs tors. theta energy: -241.601 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2441.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.950638 (E_RNA) where: Base-Base interactions energy: -1656.477 where: short stacking energy: -660.081 Base-Backbone interact. energy: -2.278 local terms energy: -789.195419 where: bonds (distance) C4'-P energy: -145.030 bonds (distance) P-C4' energy: -143.406 flat angles C4'-P-C4' energy: -193.841 flat angles P-C4'-P energy: -101.244 tors. eta vs tors. theta energy: -205.674 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2313.234669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.234669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.809713 (E_RNA) where: Base-Base interactions energy: -1569.113 where: short stacking energy: -609.716 Base-Backbone interact. energy: -3.461 local terms energy: -746.235653 where: bonds (distance) C4'-P energy: -141.602 bonds (distance) P-C4' energy: -158.346 flat angles C4'-P-C4' energy: -157.119 flat angles P-C4'-P energy: -106.834 tors. eta vs tors. theta energy: -182.335 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2155.601498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.601498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.411962 (E_RNA) where: Base-Base interactions energy: -1473.016 where: short stacking energy: -595.194 Base-Backbone interact. energy: -0.859 local terms energy: -697.537345 where: bonds (distance) C4'-P energy: -135.485 bonds (distance) P-C4' energy: -120.558 flat angles C4'-P-C4' energy: -168.759 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -174.813 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1931.069175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.069175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.167993 (E_RNA) where: Base-Base interactions energy: -1281.805 where: short stacking energy: -532.163 Base-Backbone interact. energy: -1.581 local terms energy: -664.782058 where: bonds (distance) C4'-P energy: -138.965 bonds (distance) P-C4' energy: -140.206 flat angles C4'-P-C4' energy: -161.076 flat angles P-C4'-P energy: -94.026 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 17.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3257.190853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3257.190853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.792039 (E_RNA) where: Base-Base interactions energy: -2286.339 where: short stacking energy: -943.837 Base-Backbone interact. energy: -2.758 local terms energy: -974.694847 where: bonds (distance) C4'-P energy: -169.623 bonds (distance) P-C4' energy: -176.244 flat angles C4'-P-C4' energy: -208.430 flat angles P-C4'-P energy: -132.575 tors. eta vs tors. theta energy: -287.823 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -3155.972448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.972448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.605675 (E_RNA) where: Base-Base interactions energy: -2162.091 where: short stacking energy: -885.499 Base-Backbone interact. energy: -4.505 local terms energy: -994.009770 where: bonds (distance) C4'-P energy: -189.320 bonds (distance) P-C4' energy: -167.936 flat angles C4'-P-C4' energy: -208.346 flat angles P-C4'-P energy: -140.679 tors. eta vs tors. theta energy: -287.729 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2991.537887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.537887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.253915 (E_RNA) where: Base-Base interactions energy: -2039.922 where: short stacking energy: -851.266 Base-Backbone interact. energy: -1.772 local terms energy: -952.560348 where: bonds (distance) C4'-P energy: -162.819 bonds (distance) P-C4' energy: -180.161 flat angles C4'-P-C4' energy: -189.409 flat angles P-C4'-P energy: -138.106 tors. eta vs tors. theta energy: -282.065 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2918.696870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.696870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.345947 (E_RNA) where: Base-Base interactions energy: -1992.599 where: short stacking energy: -844.588 Base-Backbone interact. energy: -1.663 local terms energy: -934.084237 where: bonds (distance) C4'-P energy: -174.437 bonds (distance) P-C4' energy: -175.539 flat angles C4'-P-C4' energy: -189.849 flat angles P-C4'-P energy: -121.784 tors. eta vs tors. theta energy: -272.475 Dist. restrs. and SS energy: 9.649 (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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2809.679545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.679545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.678382 (E_RNA) where: Base-Base interactions energy: -1967.591 where: short stacking energy: -792.721 Base-Backbone interact. energy: -0.470 local terms energy: -844.616645 where: bonds (distance) C4'-P energy: -140.719 bonds (distance) P-C4' energy: -161.503 flat angles C4'-P-C4' energy: -188.340 flat angles P-C4'-P energy: -111.023 tors. eta vs tors. theta energy: -243.031 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2668.862808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.862808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.101809 (E_RNA) where: Base-Base interactions energy: -1815.971 where: short stacking energy: -753.961 Base-Backbone interact. energy: -1.850 local terms energy: -858.281300 where: bonds (distance) C4'-P energy: -150.635 bonds (distance) P-C4' energy: -167.886 flat angles C4'-P-C4' energy: -194.676 flat angles P-C4'-P energy: -102.781 tors. eta vs tors. theta energy: -242.304 Dist. restrs. and SS energy: 7.239 (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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2480.139359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.139359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.304189 (E_RNA) where: Base-Base interactions energy: -1693.791 where: short stacking energy: -719.710 Base-Backbone interact. energy: -3.159 local terms energy: -792.354131 where: bonds (distance) C4'-P energy: -131.951 bonds (distance) P-C4' energy: -155.783 flat angles C4'-P-C4' energy: -164.687 flat angles P-C4'-P energy: -115.873 tors. eta vs tors. theta energy: -224.059 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2328.032716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.032716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.434183 (E_RNA) where: Base-Base interactions energy: -1588.713 where: short stacking energy: -650.533 Base-Backbone interact. energy: -4.095 local terms energy: -744.625835 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -141.988 flat angles C4'-P-C4' energy: -169.166 flat angles P-C4'-P energy: -111.860 tors. eta vs tors. theta energy: -194.248 Dist. restrs. and SS energy: 9.401 (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: 481 Temperature: 1.300000 Total energy: -2123.308102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.308102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.627768 (E_RNA) where: Base-Base interactions energy: -1444.109 where: short stacking energy: -579.852 Base-Backbone interact. energy: 4.242 local terms energy: -709.760731 where: bonds (distance) C4'-P energy: -152.808 bonds (distance) P-C4' energy: -143.673 flat angles C4'-P-C4' energy: -169.781 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -155.611 Dist. restrs. and SS energy: 26.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1855.655324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.655324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.502415 (E_RNA) where: Base-Base interactions energy: -1278.944 where: short stacking energy: -510.701 Base-Backbone interact. energy: 9.611 local terms energy: -609.168787 where: bonds (distance) C4'-P energy: -115.305 bonds (distance) P-C4' energy: -150.342 flat angles C4'-P-C4' energy: -145.109 flat angles P-C4'-P energy: -86.762 tors. eta vs tors. theta energy: -111.651 Dist. restrs. and SS energy: 22.847 (S_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: -3282.231280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.231280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.448831 (E_RNA) where: Base-Base interactions energy: -2280.561 where: short stacking energy: -928.123 Base-Backbone interact. energy: -1.728 local terms energy: -1007.159122 where: bonds (distance) C4'-P energy: -171.393 bonds (distance) P-C4' energy: -197.644 flat angles C4'-P-C4' energy: -204.431 flat angles P-C4'-P energy: -132.390 tors. eta vs tors. theta energy: -301.301 Dist. restrs. and SS energy: 7.218 (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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -3158.604572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.604572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.748956 (E_RNA) where: Base-Base interactions energy: -2166.819 where: short stacking energy: -888.404 Base-Backbone interact. energy: -4.480 local terms energy: -992.450065 where: bonds (distance) C4'-P energy: -193.838 bonds (distance) P-C4' energy: -169.643 flat angles C4'-P-C4' energy: -194.303 flat angles P-C4'-P energy: -145.215 tors. eta vs tors. theta energy: -289.451 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2955.161878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.161878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.433252 (E_RNA) where: Base-Base interactions energy: -2034.382 where: short stacking energy: -865.056 Base-Backbone interact. energy: 8.218 local terms energy: -932.269350 where: bonds (distance) C4'-P energy: -172.074 bonds (distance) P-C4' energy: -181.034 flat angles C4'-P-C4' energy: -184.177 flat angles P-C4'-P energy: -124.716 tors. eta vs tors. theta energy: -270.268 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2921.755730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.755730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.779207 (E_RNA) where: Base-Base interactions energy: -2030.223 where: short stacking energy: -855.697 Base-Backbone interact. energy: 3.525 local terms energy: -905.081181 where: bonds (distance) C4'-P energy: -146.417 bonds (distance) P-C4' energy: -164.674 flat angles C4'-P-C4' energy: -187.607 flat angles P-C4'-P energy: -123.442 tors. eta vs tors. theta energy: -282.941 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2804.028315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.028315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.925946 (E_RNA) where: Base-Base interactions energy: -1965.474 where: short stacking energy: -777.927 Base-Backbone interact. energy: -3.593 local terms energy: -837.858396 where: bonds (distance) C4'-P energy: -168.286 bonds (distance) P-C4' energy: -145.602 flat angles C4'-P-C4' energy: -179.442 flat angles P-C4'-P energy: -115.420 tors. eta vs tors. theta energy: -229.108 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2703.437373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.437373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.013332 (E_RNA) where: Base-Base interactions energy: -1856.453 where: short stacking energy: -756.982 Base-Backbone interact. energy: 0.834 local terms energy: -854.394588 where: bonds (distance) C4'-P energy: -160.017 bonds (distance) P-C4' energy: -160.093 flat angles C4'-P-C4' energy: -172.363 flat angles P-C4'-P energy: -123.911 tors. eta vs tors. theta energy: -238.012 Dist. restrs. and SS energy: 6.576 (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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2480.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.310364 (E_RNA) where: Base-Base interactions energy: -1720.023 where: short stacking energy: -720.677 Base-Backbone interact. energy: 1.675 local terms energy: -768.962327 where: bonds (distance) C4'-P energy: -147.146 bonds (distance) P-C4' energy: -132.904 flat angles C4'-P-C4' energy: -162.304 flat angles P-C4'-P energy: -112.659 tors. eta vs tors. theta energy: -213.949 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2320.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.759450 (E_RNA) where: Base-Base interactions energy: -1605.556 where: short stacking energy: -655.392 Base-Backbone interact. energy: -2.040 local terms energy: -719.162989 where: bonds (distance) C4'-P energy: -137.976 bonds (distance) P-C4' energy: -115.345 flat angles C4'-P-C4' energy: -164.518 flat angles P-C4'-P energy: -107.487 tors. eta vs tors. theta energy: -193.837 Dist. restrs. and SS energy: 6.078 (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: 482 Temperature: 1.300000 Total energy: -2213.744994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.744994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.128688 (E_RNA) where: Base-Base interactions energy: -1500.428 where: short stacking energy: -571.577 Base-Backbone interact. energy: -0.014 local terms energy: -727.687533 where: bonds (distance) C4'-P energy: -147.366 bonds (distance) P-C4' energy: -144.993 flat angles C4'-P-C4' energy: -159.324 flat angles P-C4'-P energy: -110.509 tors. eta vs tors. theta energy: -165.495 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1868.567392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.567392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.425373 (E_RNA) where: Base-Base interactions energy: -1243.266 where: short stacking energy: -476.700 Base-Backbone interact. energy: -0.988 local terms energy: -658.171335 where: bonds (distance) C4'-P energy: -139.681 bonds (distance) P-C4' energy: -121.659 flat angles C4'-P-C4' energy: -170.106 flat angles P-C4'-P energy: -84.213 tors. eta vs tors. theta energy: -142.513 Dist. restrs. and SS energy: 33.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3266.702913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.702913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.626357 (E_RNA) where: Base-Base interactions energy: -2247.388 where: short stacking energy: -912.659 Base-Backbone interact. energy: -7.734 local terms energy: -1019.504404 where: bonds (distance) C4'-P energy: -177.656 bonds (distance) P-C4' energy: -191.548 flat angles C4'-P-C4' energy: -215.784 flat angles P-C4'-P energy: -140.704 tors. eta vs tors. theta energy: -293.811 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -3158.981636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.981636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.141337 (E_RNA) where: Base-Base interactions energy: -2180.628 where: short stacking energy: -870.260 Base-Backbone interact. energy: -5.521 local terms energy: -975.992837 where: bonds (distance) C4'-P energy: -178.722 bonds (distance) P-C4' energy: -182.032 flat angles C4'-P-C4' energy: -202.818 flat angles P-C4'-P energy: -135.730 tors. eta vs tors. theta energy: -276.692 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2963.278527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.278527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.751559 (E_RNA) where: Base-Base interactions energy: -2005.255 where: short stacking energy: -858.346 Base-Backbone interact. energy: -1.433 local terms energy: -959.062727 where: bonds (distance) C4'-P energy: -175.196 bonds (distance) P-C4' energy: -174.312 flat angles C4'-P-C4' energy: -200.999 flat angles P-C4'-P energy: -126.148 tors. eta vs tors. theta energy: -282.408 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2925.354825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.354825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.646402 (E_RNA) where: Base-Base interactions energy: -2015.225 where: short stacking energy: -825.999 Base-Backbone interact. energy: -0.739 local terms energy: -920.682388 where: bonds (distance) C4'-P energy: -167.060 bonds (distance) P-C4' energy: -170.864 flat angles C4'-P-C4' energy: -191.901 flat angles P-C4'-P energy: -121.005 tors. eta vs tors. theta energy: -269.853 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2818.098421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.098421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.131174 (E_RNA) where: Base-Base interactions energy: -1945.898 where: short stacking energy: -773.928 Base-Backbone interact. energy: -1.881 local terms energy: -874.352603 where: bonds (distance) C4'-P energy: -146.389 bonds (distance) P-C4' energy: -154.427 flat angles C4'-P-C4' energy: -190.348 flat angles P-C4'-P energy: -134.496 tors. eta vs tors. theta energy: -248.693 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2680.768525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.768525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.341252 (E_RNA) where: Base-Base interactions energy: -1825.221 where: short stacking energy: -733.265 Base-Backbone interact. energy: -4.846 local terms energy: -858.273697 where: bonds (distance) C4'-P energy: -169.476 bonds (distance) P-C4' energy: -152.795 flat angles C4'-P-C4' energy: -181.456 flat angles P-C4'-P energy: -110.443 tors. eta vs tors. theta energy: -244.104 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2443.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.948586 (E_RNA) where: Base-Base interactions energy: -1654.768 where: short stacking energy: -678.674 Base-Backbone interact. energy: 1.233 local terms energy: -795.413882 where: bonds (distance) C4'-P energy: -142.014 bonds (distance) P-C4' energy: -163.109 flat angles C4'-P-C4' energy: -168.504 flat angles P-C4'-P energy: -105.861 tors. eta vs tors. theta energy: -215.927 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2329.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.294361 (E_RNA) where: Base-Base interactions energy: -1598.770 where: short stacking energy: -656.198 Base-Backbone interact. energy: 3.174 local terms energy: -741.697895 where: bonds (distance) C4'-P energy: -126.501 bonds (distance) P-C4' energy: -159.416 flat angles C4'-P-C4' energy: -159.242 flat angles P-C4'-P energy: -102.040 tors. eta vs tors. theta energy: -194.499 Dist. restrs. and SS energy: 8.273 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2150.095257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.095257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.732735 (E_RNA) where: Base-Base interactions energy: -1444.343 where: short stacking energy: -585.161 Base-Backbone interact. energy: -1.463 local terms energy: -726.927297 where: bonds (distance) C4'-P energy: -125.300 bonds (distance) P-C4' energy: -163.062 flat angles C4'-P-C4' energy: -156.619 flat angles P-C4'-P energy: -115.394 tors. eta vs tors. theta energy: -166.552 Dist. restrs. and SS energy: 22.637 (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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1863.448681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.448681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.505255 (E_RNA) where: Base-Base interactions energy: -1274.433 where: short stacking energy: -512.031 Base-Backbone interact. energy: 2.532 local terms energy: -614.603906 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -141.632 flat angles C4'-P-C4' energy: -132.316 flat angles P-C4'-P energy: -86.068 tors. eta vs tors. theta energy: -135.660 Dist. restrs. and SS energy: 23.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3280.853837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.853837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.781361 (E_RNA) where: Base-Base interactions energy: -2316.104 where: short stacking energy: -938.987 Base-Backbone interact. energy: -1.303 local terms energy: -968.374371 where: bonds (distance) C4'-P energy: -161.318 bonds (distance) P-C4' energy: -189.620 flat angles C4'-P-C4' energy: -197.903 flat angles P-C4'-P energy: -128.125 tors. eta vs tors. theta energy: -291.408 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -3148.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.294634 (E_RNA) where: Base-Base interactions energy: -2178.746 where: short stacking energy: -912.981 Base-Backbone interact. energy: 1.179 local terms energy: -973.727550 where: bonds (distance) C4'-P energy: -182.798 bonds (distance) P-C4' energy: -178.012 flat angles C4'-P-C4' energy: -193.712 flat angles P-C4'-P energy: -135.290 tors. eta vs tors. theta energy: -283.916 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -3000.978860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.978860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.034908 (E_RNA) where: Base-Base interactions energy: -2078.204 where: short stacking energy: -900.646 Base-Backbone interact. energy: -0.198 local terms energy: -925.633485 where: bonds (distance) C4'-P energy: -168.800 bonds (distance) P-C4' energy: -156.625 flat angles C4'-P-C4' energy: -194.983 flat angles P-C4'-P energy: -130.573 tors. eta vs tors. theta energy: -274.654 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2908.657114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.657114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.810490 (E_RNA) where: Base-Base interactions energy: -2014.345 where: short stacking energy: -834.425 Base-Backbone interact. energy: 1.760 local terms energy: -911.225563 where: bonds (distance) C4'-P energy: -156.067 bonds (distance) P-C4' energy: -165.583 flat angles C4'-P-C4' energy: -199.710 flat angles P-C4'-P energy: -118.797 tors. eta vs tors. theta energy: -271.067 Dist. restrs. and SS energy: 15.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2802.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.775599 (E_RNA) where: Base-Base interactions energy: -1959.066 where: short stacking energy: -782.236 Base-Backbone interact. energy: -5.298 local terms energy: -843.411874 where: bonds (distance) C4'-P energy: -146.383 bonds (distance) P-C4' energy: -157.849 flat angles C4'-P-C4' energy: -176.744 flat angles P-C4'-P energy: -123.542 tors. eta vs tors. theta energy: -238.892 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2644.788572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.788572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.991840 (E_RNA) where: Base-Base interactions energy: -1809.964 where: short stacking energy: -750.116 Base-Backbone interact. energy: -5.531 local terms energy: -835.496613 where: bonds (distance) C4'-P energy: -163.539 bonds (distance) P-C4' energy: -166.380 flat angles C4'-P-C4' energy: -177.088 flat angles P-C4'-P energy: -101.715 tors. eta vs tors. theta energy: -226.774 Dist. restrs. and SS energy: 6.203 (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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2407.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.420422 (E_RNA) where: Base-Base interactions energy: -1629.672 where: short stacking energy: -674.558 Base-Backbone interact. energy: -0.410 local terms energy: -783.338937 where: bonds (distance) C4'-P energy: -145.311 bonds (distance) P-C4' energy: -156.858 flat angles C4'-P-C4' energy: -167.067 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -208.121 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2377.045932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.045932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.032295 (E_RNA) where: Base-Base interactions energy: -1648.308 where: short stacking energy: -690.805 Base-Backbone interact. energy: 1.370 local terms energy: -736.094684 where: bonds (distance) C4'-P energy: -106.458 bonds (distance) P-C4' energy: -173.662 flat angles C4'-P-C4' energy: -165.727 flat angles P-C4'-P energy: -91.193 tors. eta vs tors. theta energy: -199.054 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2116.041859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.041859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.684832 (E_RNA) where: Base-Base interactions energy: -1447.485 where: short stacking energy: -583.335 Base-Backbone interact. energy: 9.445 local terms energy: -701.645561 where: bonds (distance) C4'-P energy: -138.321 bonds (distance) P-C4' energy: -146.954 flat angles C4'-P-C4' energy: -161.463 flat angles P-C4'-P energy: -99.497 tors. eta vs tors. theta energy: -155.411 Dist. restrs. and SS energy: 23.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1885.498632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.498632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.149196 (E_RNA) where: Base-Base interactions energy: -1278.990 where: short stacking energy: -519.156 Base-Backbone interact. energy: -2.751 local terms energy: -644.409121 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -146.326 flat angles C4'-P-C4' energy: -142.097 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -143.386 Dist. restrs. and SS energy: 40.651 (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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3306.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.478958 (E_RNA) where: Base-Base interactions energy: -2301.334 where: short stacking energy: -938.862 Base-Backbone interact. energy: 2.830 local terms energy: -1010.975247 where: bonds (distance) C4'-P energy: -184.396 bonds (distance) P-C4' energy: -177.029 flat angles C4'-P-C4' energy: -215.685 flat angles P-C4'-P energy: -135.710 tors. eta vs tors. theta energy: -298.156 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -3141.253373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.253373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.223148 (E_RNA) where: Base-Base interactions energy: -2158.921 where: short stacking energy: -863.746 Base-Backbone interact. energy: -6.606 local terms energy: -978.695722 where: bonds (distance) C4'-P energy: -159.103 bonds (distance) P-C4' energy: -184.726 flat angles C4'-P-C4' energy: -208.269 flat angles P-C4'-P energy: -136.174 tors. eta vs tors. theta energy: -290.423 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2985.230133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.230133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.864230 (E_RNA) where: Base-Base interactions energy: -2047.024 where: short stacking energy: -855.659 Base-Backbone interact. energy: 3.906 local terms energy: -946.746156 where: bonds (distance) C4'-P energy: -161.348 bonds (distance) P-C4' energy: -183.049 flat angles C4'-P-C4' energy: -196.283 flat angles P-C4'-P energy: -134.983 tors. eta vs tors. theta energy: -271.083 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2904.491918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.491918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.612428 (E_RNA) where: Base-Base interactions energy: -1991.430 where: short stacking energy: -806.741 Base-Backbone interact. energy: -1.630 local terms energy: -922.552817 where: bonds (distance) C4'-P energy: -159.208 bonds (distance) P-C4' energy: -171.070 flat angles C4'-P-C4' energy: -202.036 flat angles P-C4'-P energy: -128.970 tors. eta vs tors. theta energy: -261.270 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2789.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.798298 (E_RNA) where: Base-Base interactions energy: -1915.917 where: short stacking energy: -771.281 Base-Backbone interact. energy: -7.557 local terms energy: -868.324687 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -186.489 flat angles C4'-P-C4' energy: -177.749 flat angles P-C4'-P energy: -105.262 tors. eta vs tors. theta energy: -253.297 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2697.919566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.434727 (E_RNA) where: Base-Base interactions energy: -1870.542 where: short stacking energy: -763.235 Base-Backbone interact. energy: -0.346 local terms energy: -830.546722 where: bonds (distance) C4'-P energy: -155.539 bonds (distance) P-C4' energy: -150.736 flat angles C4'-P-C4' energy: -172.788 flat angles P-C4'-P energy: -105.976 tors. eta vs tors. theta energy: -245.508 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2464.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.611584 (E_RNA) where: Base-Base interactions energy: -1689.899 where: short stacking energy: -710.667 Base-Backbone interact. energy: -0.874 local terms energy: -778.838550 where: bonds (distance) C4'-P energy: -148.021 bonds (distance) P-C4' energy: -139.755 flat angles C4'-P-C4' energy: -189.193 flat angles P-C4'-P energy: -89.086 tors. eta vs tors. theta energy: -212.784 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2362.409527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.409527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.864538 (E_RNA) where: Base-Base interactions energy: -1618.341 where: short stacking energy: -660.080 Base-Backbone interact. energy: -3.257 local terms energy: -750.267063 where: bonds (distance) C4'-P energy: -128.023 bonds (distance) P-C4' energy: -159.242 flat angles C4'-P-C4' energy: -159.559 flat angles P-C4'-P energy: -102.117 tors. eta vs tors. theta energy: -201.326 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2182.186474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.186474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.519872 (E_RNA) where: Base-Base interactions energy: -1490.104 where: short stacking energy: -598.059 Base-Backbone interact. energy: 4.630 local terms energy: -714.046672 where: bonds (distance) C4'-P energy: -155.276 bonds (distance) P-C4' energy: -136.746 flat angles C4'-P-C4' energy: -155.223 flat angles P-C4'-P energy: -87.565 tors. eta vs tors. theta energy: -179.237 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1906.233947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.233947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.861576 (E_RNA) where: Base-Base interactions energy: -1279.028 where: short stacking energy: -488.451 Base-Backbone interact. energy: -0.779 local terms energy: -664.054504 where: bonds (distance) C4'-P energy: -137.013 bonds (distance) P-C4' energy: -156.749 flat angles C4'-P-C4' energy: -148.825 flat angles P-C4'-P energy: -87.489 tors. eta vs tors. theta energy: -133.979 Dist. restrs. and SS energy: 37.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3293.721987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.721987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.770373 (E_RNA) where: Base-Base interactions energy: -2275.531 where: short stacking energy: -935.836 Base-Backbone interact. energy: -5.609 local terms energy: -1014.630585 where: bonds (distance) C4'-P energy: -197.074 bonds (distance) P-C4' energy: -163.572 flat angles C4'-P-C4' energy: -220.648 flat angles P-C4'-P energy: -143.799 tors. eta vs tors. theta energy: -289.538 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -3159.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.917219 (E_RNA) where: Base-Base interactions energy: -2162.937 where: short stacking energy: -876.314 Base-Backbone interact. energy: -2.779 local terms energy: -996.201686 where: bonds (distance) C4'-P energy: -164.318 bonds (distance) P-C4' energy: -192.271 flat angles C4'-P-C4' energy: -212.878 flat angles P-C4'-P energy: -140.739 tors. eta vs tors. theta energy: -285.996 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -3032.705709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.705709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.260454 (E_RNA) where: Base-Base interactions energy: -2075.957 where: short stacking energy: -873.805 Base-Backbone interact. energy: -0.272 local terms energy: -961.031870 where: bonds (distance) C4'-P energy: -176.383 bonds (distance) P-C4' energy: -183.309 flat angles C4'-P-C4' energy: -194.977 flat angles P-C4'-P energy: -120.940 tors. eta vs tors. theta energy: -285.422 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2876.937661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.937661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.839088 (E_RNA) where: Base-Base interactions energy: -1983.551 where: short stacking energy: -807.813 Base-Backbone interact. energy: -0.678 local terms energy: -901.610116 where: bonds (distance) C4'-P energy: -168.945 bonds (distance) P-C4' energy: -166.122 flat angles C4'-P-C4' energy: -175.399 flat angles P-C4'-P energy: -129.537 tors. eta vs tors. theta energy: -261.608 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2807.014621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.014621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.800111 (E_RNA) where: Base-Base interactions energy: -1915.417 where: short stacking energy: -816.242 Base-Backbone interact. energy: -0.744 local terms energy: -896.638525 where: bonds (distance) C4'-P energy: -166.119 bonds (distance) P-C4' energy: -156.714 flat angles C4'-P-C4' energy: -200.664 flat angles P-C4'-P energy: -122.184 tors. eta vs tors. theta energy: -250.958 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2670.674478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.674478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.724104 (E_RNA) where: Base-Base interactions energy: -1840.068 where: short stacking energy: -754.739 Base-Backbone interact. energy: -0.771 local terms energy: -833.885641 where: bonds (distance) C4'-P energy: -157.190 bonds (distance) P-C4' energy: -151.209 flat angles C4'-P-C4' energy: -186.822 flat angles P-C4'-P energy: -104.750 tors. eta vs tors. theta energy: -233.915 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2461.388412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.388412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.864017 (E_RNA) where: Base-Base interactions energy: -1681.283 where: short stacking energy: -686.355 Base-Backbone interact. energy: -0.476 local terms energy: -786.104219 where: bonds (distance) C4'-P energy: -159.107 bonds (distance) P-C4' energy: -131.992 flat angles C4'-P-C4' energy: -150.286 flat angles P-C4'-P energy: -127.619 tors. eta vs tors. theta energy: -217.100 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2332.940216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.940216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.318291 (E_RNA) where: Base-Base interactions energy: -1581.912 where: short stacking energy: -648.123 Base-Backbone interact. energy: -0.933 local terms energy: -755.473311 where: bonds (distance) C4'-P energy: -144.266 bonds (distance) P-C4' energy: -156.186 flat angles C4'-P-C4' energy: -161.351 flat angles P-C4'-P energy: -116.134 tors. eta vs tors. theta energy: -177.536 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2143.027871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.027871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.804148 (E_RNA) where: Base-Base interactions energy: -1439.604 where: short stacking energy: -574.423 Base-Backbone interact. energy: -1.716 local terms energy: -718.484524 where: bonds (distance) C4'-P energy: -164.222 bonds (distance) P-C4' energy: -145.928 flat angles C4'-P-C4' energy: -149.354 flat angles P-C4'-P energy: -111.946 tors. eta vs tors. theta energy: -147.035 Dist. restrs. and SS energy: 16.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1991.922131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.922131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.585501 (E_RNA) where: Base-Base interactions energy: -1352.242 where: short stacking energy: -557.534 Base-Backbone interact. energy: 1.959 local terms energy: -669.302477 where: bonds (distance) C4'-P energy: -143.978 bonds (distance) P-C4' energy: -140.937 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -99.770 tors. eta vs tors. theta energy: -153.547 Dist. restrs. and SS energy: 27.663 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3274.301845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.301845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3276.919256 (E_RNA) where: Base-Base interactions energy: -2254.354 where: short stacking energy: -928.406 Base-Backbone interact. energy: -8.184 local terms energy: -1014.381218 where: bonds (distance) C4'-P energy: -182.363 bonds (distance) P-C4' energy: -178.155 flat angles C4'-P-C4' energy: -199.823 flat angles P-C4'-P energy: -153.560 tors. eta vs tors. theta energy: -300.480 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -3149.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.164182 (E_RNA) where: Base-Base interactions energy: -2165.306 where: short stacking energy: -874.299 Base-Backbone interact. energy: -1.452 local terms energy: -987.406079 where: bonds (distance) C4'-P energy: -194.113 bonds (distance) P-C4' energy: -183.511 flat angles C4'-P-C4' energy: -200.450 flat angles P-C4'-P energy: -141.330 tors. eta vs tors. theta energy: -268.002 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2987.607518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.607518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.987053 (E_RNA) where: Base-Base interactions energy: -2016.071 where: short stacking energy: -855.720 Base-Backbone interact. energy: 0.057 local terms energy: -975.972981 where: bonds (distance) C4'-P energy: -175.185 bonds (distance) P-C4' energy: -181.856 flat angles C4'-P-C4' energy: -205.953 flat angles P-C4'-P energy: -136.361 tors. eta vs tors. theta energy: -276.617 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2869.547320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.547320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.465580 (E_RNA) where: Base-Base interactions energy: -1981.016 where: short stacking energy: -846.963 Base-Backbone interact. energy: -1.417 local terms energy: -892.032520 where: bonds (distance) C4'-P energy: -166.523 bonds (distance) P-C4' energy: -147.101 flat angles C4'-P-C4' energy: -185.008 flat angles P-C4'-P energy: -110.298 tors. eta vs tors. theta energy: -283.102 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2754.769942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.769942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.059691 (E_RNA) where: Base-Base interactions energy: -1853.999 where: short stacking energy: -754.693 Base-Backbone interact. energy: 1.693 local terms energy: -908.754214 where: bonds (distance) C4'-P energy: -152.708 bonds (distance) P-C4' energy: -179.929 flat angles C4'-P-C4' energy: -193.508 flat angles P-C4'-P energy: -138.322 tors. eta vs tors. theta energy: -244.288 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2653.321547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.321547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.577098 (E_RNA) where: Base-Base interactions energy: -1804.812 where: short stacking energy: -739.441 Base-Backbone interact. energy: -0.027 local terms energy: -853.737449 where: bonds (distance) C4'-P energy: -176.319 bonds (distance) P-C4' energy: -147.100 flat angles C4'-P-C4' energy: -173.782 flat angles P-C4'-P energy: -120.719 tors. eta vs tors. theta energy: -235.818 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2571.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.124721 (E_RNA) where: Base-Base interactions energy: -1762.695 where: short stacking energy: -745.631 Base-Backbone interact. energy: -2.222 local terms energy: -812.207634 where: bonds (distance) C4'-P energy: -134.674 bonds (distance) P-C4' energy: -142.795 flat angles C4'-P-C4' energy: -193.364 flat angles P-C4'-P energy: -104.116 tors. eta vs tors. theta energy: -237.259 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2374.079335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.079335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.086529 (E_RNA) where: Base-Base interactions energy: -1628.473 where: short stacking energy: -665.011 Base-Backbone interact. energy: 2.936 local terms energy: -755.550060 where: bonds (distance) C4'-P energy: -167.755 bonds (distance) P-C4' energy: -126.485 flat angles C4'-P-C4' energy: -162.359 flat angles P-C4'-P energy: -103.924 tors. eta vs tors. theta energy: -195.028 Dist. restrs. and SS energy: 7.007 (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: 487 Temperature: 1.300000 Total energy: -2114.373838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.373838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.369715 (E_RNA) where: Base-Base interactions energy: -1434.512 where: short stacking energy: -577.943 Base-Backbone interact. energy: 7.312 local terms energy: -708.169336 where: bonds (distance) C4'-P energy: -141.924 bonds (distance) P-C4' energy: -161.471 flat angles C4'-P-C4' energy: -154.461 flat angles P-C4'-P energy: -87.492 tors. eta vs tors. theta energy: -162.822 Dist. restrs. and SS energy: 20.996 (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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1926.290311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.290311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.126187 (E_RNA) where: Base-Base interactions energy: -1289.117 where: short stacking energy: -517.168 Base-Backbone interact. energy: 5.547 local terms energy: -664.555510 where: bonds (distance) C4'-P energy: -139.775 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -168.451 flat angles P-C4'-P energy: -86.118 tors. eta vs tors. theta energy: -137.496 Dist. restrs. and SS energy: 21.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3310.137967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.137967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3312.065850 (E_RNA) where: Base-Base interactions energy: -2281.948 where: short stacking energy: -924.249 Base-Backbone interact. energy: -3.060 local terms energy: -1027.057896 where: bonds (distance) C4'-P energy: -182.173 bonds (distance) P-C4' energy: -185.205 flat angles C4'-P-C4' energy: -208.476 flat angles P-C4'-P energy: -150.712 tors. eta vs tors. theta energy: -300.492 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -3162.812809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.812809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.538466 (E_RNA) where: Base-Base interactions energy: -2176.916 where: short stacking energy: -901.618 Base-Backbone interact. energy: -3.707 local terms energy: -985.916265 where: bonds (distance) C4'-P energy: -157.850 bonds (distance) P-C4' energy: -182.446 flat angles C4'-P-C4' energy: -211.540 flat angles P-C4'-P energy: -142.720 tors. eta vs tors. theta energy: -291.360 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2953.536515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.536515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.470639 (E_RNA) where: Base-Base interactions energy: -2041.812 where: short stacking energy: -827.699 Base-Backbone interact. energy: -3.482 local terms energy: -913.176960 where: bonds (distance) C4'-P energy: -169.405 bonds (distance) P-C4' energy: -161.637 flat angles C4'-P-C4' energy: -184.197 flat angles P-C4'-P energy: -133.313 tors. eta vs tors. theta energy: -264.625 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2889.565750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.565750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.901742 (E_RNA) where: Base-Base interactions energy: -1992.536 where: short stacking energy: -818.148 Base-Backbone interact. energy: -2.248 local terms energy: -902.117777 where: bonds (distance) C4'-P energy: -154.986 bonds (distance) P-C4' energy: -174.559 flat angles C4'-P-C4' energy: -190.324 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -277.475 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2712.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.532704 (E_RNA) where: Base-Base interactions energy: -1818.949 where: short stacking energy: -776.616 Base-Backbone interact. energy: -0.609 local terms energy: -897.974849 where: bonds (distance) C4'-P energy: -179.807 bonds (distance) P-C4' energy: -163.903 flat angles C4'-P-C4' energy: -185.368 flat angles P-C4'-P energy: -118.733 tors. eta vs tors. theta energy: -250.163 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2722.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.803450 (E_RNA) where: Base-Base interactions energy: -1884.115 where: short stacking energy: -757.274 Base-Backbone interact. energy: -2.301 local terms energy: -839.387615 where: bonds (distance) C4'-P energy: -155.710 bonds (distance) P-C4' energy: -155.121 flat angles C4'-P-C4' energy: -186.189 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -239.605 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2549.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.504412 (E_RNA) where: Base-Base interactions energy: -1750.690 where: short stacking energy: -737.276 Base-Backbone interact. energy: -0.106 local terms energy: -805.708066 where: bonds (distance) C4'-P energy: -147.995 bonds (distance) P-C4' energy: -141.644 flat angles C4'-P-C4' energy: -173.425 flat angles P-C4'-P energy: -104.127 tors. eta vs tors. theta energy: -238.517 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2399.892498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.892498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.912216 (E_RNA) where: Base-Base interactions energy: -1635.980 where: short stacking energy: -683.151 Base-Backbone interact. energy: -1.003 local terms energy: -770.929598 where: bonds (distance) C4'-P energy: -124.880 bonds (distance) P-C4' energy: -158.094 flat angles C4'-P-C4' energy: -165.407 flat angles P-C4'-P energy: -115.445 tors. eta vs tors. theta energy: -207.104 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2173.795811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.795811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.295521 (E_RNA) where: Base-Base interactions energy: -1532.739 where: short stacking energy: -588.329 Base-Backbone interact. energy: -2.366 local terms energy: -652.191149 where: bonds (distance) C4'-P energy: -110.319 bonds (distance) P-C4' energy: -126.934 flat angles C4'-P-C4' energy: -169.193 flat angles P-C4'-P energy: -86.693 tors. eta vs tors. theta energy: -159.053 Dist. restrs. and SS energy: 13.500 (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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1990.438962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.438962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.995075 (E_RNA) where: Base-Base interactions energy: -1301.802 where: short stacking energy: -508.569 Base-Backbone interact. energy: -1.890 local terms energy: -705.302434 where: bonds (distance) C4'-P energy: -143.881 bonds (distance) P-C4' energy: -158.547 flat angles C4'-P-C4' energy: -150.135 flat angles P-C4'-P energy: -103.134 tors. eta vs tors. theta energy: -149.606 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3287.825947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.825947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3290.668803 (E_RNA) where: Base-Base interactions energy: -2298.464 where: short stacking energy: -940.481 Base-Backbone interact. energy: 0.605 local terms energy: -992.809737 where: bonds (distance) C4'-P energy: -179.696 bonds (distance) P-C4' energy: -180.031 flat angles C4'-P-C4' energy: -202.066 flat angles P-C4'-P energy: -136.065 tors. eta vs tors. theta energy: -294.953 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -3176.482826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.482826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.424144 (E_RNA) where: Base-Base interactions energy: -2191.469 where: short stacking energy: -891.848 Base-Backbone interact. energy: -5.351 local terms energy: -982.604207 where: bonds (distance) C4'-P energy: -158.832 bonds (distance) P-C4' energy: -205.699 flat angles C4'-P-C4' energy: -207.597 flat angles P-C4'-P energy: -125.375 tors. eta vs tors. theta energy: -285.101 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -3008.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.011580 (E_RNA) where: Base-Base interactions energy: -2046.482 where: short stacking energy: -863.384 Base-Backbone interact. energy: 0.069 local terms energy: -964.597832 where: bonds (distance) C4'-P energy: -166.302 bonds (distance) P-C4' energy: -182.826 flat angles C4'-P-C4' energy: -204.900 flat angles P-C4'-P energy: -123.072 tors. eta vs tors. theta energy: -287.498 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2912.763916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.763916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.799453 (E_RNA) where: Base-Base interactions energy: -2010.721 where: short stacking energy: -829.496 Base-Backbone interact. energy: 3.038 local terms energy: -912.115755 where: bonds (distance) C4'-P energy: -157.817 bonds (distance) P-C4' energy: -161.714 flat angles C4'-P-C4' energy: -190.641 flat angles P-C4'-P energy: -133.868 tors. eta vs tors. theta energy: -268.076 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2735.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.355738 (E_RNA) where: Base-Base interactions energy: -1893.570 where: short stacking energy: -778.243 Base-Backbone interact. energy: -2.381 local terms energy: -848.404437 where: bonds (distance) C4'-P energy: -163.742 bonds (distance) P-C4' energy: -157.318 flat angles C4'-P-C4' energy: -179.866 flat angles P-C4'-P energy: -107.329 tors. eta vs tors. theta energy: -240.150 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2685.249696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.249696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.055090 (E_RNA) where: Base-Base interactions energy: -1853.838 where: short stacking energy: -765.157 Base-Backbone interact. energy: 1.469 local terms energy: -838.686008 where: bonds (distance) C4'-P energy: -134.171 bonds (distance) P-C4' energy: -159.251 flat angles C4'-P-C4' energy: -176.288 flat angles P-C4'-P energy: -126.556 tors. eta vs tors. theta energy: -242.419 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2460.720196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.720196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.556952 (E_RNA) where: Base-Base interactions energy: -1697.031 where: short stacking energy: -729.143 Base-Backbone interact. energy: 1.491 local terms energy: -770.017063 where: bonds (distance) C4'-P energy: -152.082 bonds (distance) P-C4' energy: -151.901 flat angles C4'-P-C4' energy: -159.460 flat angles P-C4'-P energy: -95.998 tors. eta vs tors. theta energy: -210.577 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2339.420726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.420726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.854753 (E_RNA) where: Base-Base interactions energy: -1601.245 where: short stacking energy: -636.353 Base-Backbone interact. energy: -2.707 local terms energy: -744.902616 where: bonds (distance) C4'-P energy: -152.861 bonds (distance) P-C4' energy: -142.229 flat angles C4'-P-C4' energy: -154.197 flat angles P-C4'-P energy: -112.653 tors. eta vs tors. theta energy: -182.962 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2157.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.739535 (E_RNA) where: Base-Base interactions energy: -1483.415 where: short stacking energy: -566.280 Base-Backbone interact. energy: 0.843 local terms energy: -688.167979 where: bonds (distance) C4'-P energy: -121.072 bonds (distance) P-C4' energy: -133.037 flat angles C4'-P-C4' energy: -178.134 flat angles P-C4'-P energy: -86.704 tors. eta vs tors. theta energy: -169.221 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -2028.621321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.621321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.270335 (E_RNA) where: Base-Base interactions energy: -1391.698 where: short stacking energy: -561.231 Base-Backbone interact. energy: 1.750 local terms energy: -657.321924 where: bonds (distance) C4'-P energy: -133.452 bonds (distance) P-C4' energy: -132.024 flat angles C4'-P-C4' energy: -143.071 flat angles P-C4'-P energy: -98.115 tors. eta vs tors. theta energy: -150.659 Dist. restrs. and SS energy: 18.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3294.238439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.238439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.134520 (E_RNA) where: Base-Base interactions energy: -2281.074 where: short stacking energy: -928.723 Base-Backbone interact. energy: -5.792 local terms energy: -1010.269061 where: bonds (distance) C4'-P energy: -182.122 bonds (distance) P-C4' energy: -169.265 flat angles C4'-P-C4' energy: -219.243 flat angles P-C4'-P energy: -150.960 tors. eta vs tors. theta energy: -288.680 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -3169.522527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.522527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.895870 (E_RNA) where: Base-Base interactions energy: -2171.869 where: short stacking energy: -862.026 Base-Backbone interact. energy: -3.535 local terms energy: -997.491264 where: bonds (distance) C4'-P energy: -185.813 bonds (distance) P-C4' energy: -180.974 flat angles C4'-P-C4' energy: -213.606 flat angles P-C4'-P energy: -136.042 tors. eta vs tors. theta energy: -281.056 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2993.821377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.835600 (E_RNA) where: Base-Base interactions energy: -2018.516 where: short stacking energy: -848.448 Base-Backbone interact. energy: -1.881 local terms energy: -977.438213 where: bonds (distance) C4'-P energy: -193.315 bonds (distance) P-C4' energy: -182.725 flat angles C4'-P-C4' energy: -191.349 flat angles P-C4'-P energy: -136.426 tors. eta vs tors. theta energy: -273.623 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2884.991880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.991880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.244026 (E_RNA) where: Base-Base interactions energy: -1973.578 where: short stacking energy: -825.609 Base-Backbone interact. energy: -2.674 local terms energy: -914.991898 where: bonds (distance) C4'-P energy: -154.062 bonds (distance) P-C4' energy: -175.601 flat angles C4'-P-C4' energy: -198.872 flat angles P-C4'-P energy: -125.466 tors. eta vs tors. theta energy: -260.992 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2731.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.142108 (E_RNA) where: Base-Base interactions energy: -1860.154 where: short stacking energy: -756.610 Base-Backbone interact. energy: -2.678 local terms energy: -874.310376 where: bonds (distance) C4'-P energy: -171.500 bonds (distance) P-C4' energy: -161.693 flat angles C4'-P-C4' energy: -182.476 flat angles P-C4'-P energy: -129.682 tors. eta vs tors. theta energy: -228.960 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2651.650759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.650759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.460561 (E_RNA) where: Base-Base interactions energy: -1801.901 where: short stacking energy: -743.590 Base-Backbone interact. energy: -2.596 local terms energy: -854.964329 where: bonds (distance) C4'-P energy: -166.447 bonds (distance) P-C4' energy: -151.669 flat angles C4'-P-C4' energy: -184.155 flat angles P-C4'-P energy: -123.964 tors. eta vs tors. theta energy: -228.729 Dist. restrs. and SS energy: 7.810 (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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2456.382139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.382139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.170119 (E_RNA) where: Base-Base interactions energy: -1690.584 where: short stacking energy: -694.481 Base-Backbone interact. energy: -1.679 local terms energy: -771.906817 where: bonds (distance) C4'-P energy: -137.957 bonds (distance) P-C4' energy: -160.680 flat angles C4'-P-C4' energy: -154.618 flat angles P-C4'-P energy: -101.415 tors. eta vs tors. theta energy: -217.237 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2292.181890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.181890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.534349 (E_RNA) where: Base-Base interactions energy: -1540.275 where: short stacking energy: -660.355 Base-Backbone interact. energy: -3.089 local terms energy: -759.170072 where: bonds (distance) C4'-P energy: -161.283 bonds (distance) P-C4' energy: -145.806 flat angles C4'-P-C4' energy: -159.928 flat angles P-C4'-P energy: -105.521 tors. eta vs tors. theta energy: -186.632 Dist. restrs. and SS energy: 10.352 (S_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: 490 Temperature: 1.300000 Total energy: -2146.338285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.173916 (E_RNA) where: Base-Base interactions energy: -1481.825 where: short stacking energy: -601.203 Base-Backbone interact. energy: 4.814 local terms energy: -691.163584 where: bonds (distance) C4'-P energy: -132.835 bonds (distance) P-C4' energy: -139.178 flat angles C4'-P-C4' energy: -167.198 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -173.734 Dist. restrs. and SS energy: 21.836 (S_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: 490 Temperature: 1.350000 Total energy: -2048.321682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.321682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.019058 (E_RNA) where: Base-Base interactions energy: -1431.375 where: short stacking energy: -538.167 Base-Backbone interact. energy: -0.021 local terms energy: -625.622754 where: bonds (distance) C4'-P energy: -106.198 bonds (distance) P-C4' energy: -135.929 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -85.989 tors. eta vs tors. theta energy: -157.215 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3281.686894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.686894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.765169 (E_RNA) where: Base-Base interactions energy: -2282.502 where: short stacking energy: -940.831 Base-Backbone interact. energy: -5.548 local terms energy: -997.715719 where: bonds (distance) C4'-P energy: -181.623 bonds (distance) P-C4' energy: -175.736 flat angles C4'-P-C4' energy: -204.508 flat angles P-C4'-P energy: -144.612 tors. eta vs tors. theta energy: -291.237 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -3169.442032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.442032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.224033 (E_RNA) where: Base-Base interactions energy: -2199.505 where: short stacking energy: -878.843 Base-Backbone interact. energy: -7.897 local terms energy: -965.821126 where: bonds (distance) C4'-P energy: -144.837 bonds (distance) P-C4' energy: -187.340 flat angles C4'-P-C4' energy: -219.256 flat angles P-C4'-P energy: -137.424 tors. eta vs tors. theta energy: -276.964 Dist. restrs. and SS energy: 3.782 (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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2975.355599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.355599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.375495 (E_RNA) where: Base-Base interactions energy: -2020.764 where: short stacking energy: -845.717 Base-Backbone interact. energy: -4.326 local terms energy: -955.285473 where: bonds (distance) C4'-P energy: -168.806 bonds (distance) P-C4' energy: -176.848 flat angles C4'-P-C4' energy: -200.522 flat angles P-C4'-P energy: -142.175 tors. eta vs tors. theta energy: -266.935 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2921.289544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.289544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.111507 (E_RNA) where: Base-Base interactions energy: -1991.643 where: short stacking energy: -850.602 Base-Backbone interact. energy: 2.464 local terms energy: -938.932619 where: bonds (distance) C4'-P energy: -165.482 bonds (distance) P-C4' energy: -176.441 flat angles C4'-P-C4' energy: -188.882 flat angles P-C4'-P energy: -125.283 tors. eta vs tors. theta energy: -282.845 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2726.470165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.469278 (E_RNA) where: Base-Base interactions energy: -1841.813 where: short stacking energy: -763.062 Base-Backbone interact. energy: 0.448 local terms energy: -890.103653 where: bonds (distance) C4'-P energy: -159.293 bonds (distance) P-C4' energy: -141.801 flat angles C4'-P-C4' energy: -202.784 flat angles P-C4'-P energy: -138.632 tors. eta vs tors. theta energy: -247.592 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2660.064768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.064768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.761869 (E_RNA) where: Base-Base interactions energy: -1811.264 where: short stacking energy: -755.637 Base-Backbone interact. energy: -1.714 local terms energy: -849.783686 where: bonds (distance) C4'-P energy: -146.952 bonds (distance) P-C4' energy: -149.818 flat angles C4'-P-C4' energy: -190.019 flat angles P-C4'-P energy: -127.388 tors. eta vs tors. theta energy: -235.607 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2430.920109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.920109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.033065 (E_RNA) where: Base-Base interactions energy: -1637.249 where: short stacking energy: -662.338 Base-Backbone interact. energy: -1.885 local terms energy: -801.898124 where: bonds (distance) C4'-P energy: -144.577 bonds (distance) P-C4' energy: -150.252 flat angles C4'-P-C4' energy: -189.781 flat angles P-C4'-P energy: -113.017 tors. eta vs tors. theta energy: -204.271 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2305.266559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.266559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.567307 (E_RNA) where: Base-Base interactions energy: -1569.663 where: short stacking energy: -636.600 Base-Backbone interact. energy: -3.126 local terms energy: -739.779039 where: bonds (distance) C4'-P energy: -140.664 bonds (distance) P-C4' energy: -136.637 flat angles C4'-P-C4' energy: -162.131 flat angles P-C4'-P energy: -102.134 tors. eta vs tors. theta energy: -198.215 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2233.661222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.661222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.115190 (E_RNA) where: Base-Base interactions energy: -1545.411 where: short stacking energy: -597.668 Base-Backbone interact. energy: 6.063 local terms energy: -707.767396 where: bonds (distance) C4'-P energy: -133.899 bonds (distance) P-C4' energy: -147.984 flat angles C4'-P-C4' energy: -163.970 flat angles P-C4'-P energy: -80.475 tors. eta vs tors. theta energy: -181.440 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -2111.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.742908 (E_RNA) where: Base-Base interactions energy: -1407.242 where: short stacking energy: -566.528 Base-Backbone interact. energy: -4.040 local terms energy: -721.460591 where: bonds (distance) C4'-P energy: -154.782 bonds (distance) P-C4' energy: -146.601 flat angles C4'-P-C4' energy: -160.933 flat angles P-C4'-P energy: -102.560 tors. eta vs tors. theta energy: -156.585 Dist. restrs. and SS energy: 21.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -3298.374558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.374558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3301.626603 (E_RNA) where: Base-Base interactions energy: -2302.370 where: short stacking energy: -930.409 Base-Backbone interact. energy: -4.516 local terms energy: -994.740546 where: bonds (distance) C4'-P energy: -179.525 bonds (distance) P-C4' energy: -175.961 flat angles C4'-P-C4' energy: -223.648 flat angles P-C4'-P energy: -130.950 tors. eta vs tors. theta energy: -284.656 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -3192.632087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.632087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.368682 (E_RNA) where: Base-Base interactions energy: -2202.379 where: short stacking energy: -868.002 Base-Backbone interact. energy: -7.106 local terms energy: -985.883740 where: bonds (distance) C4'-P energy: -176.357 bonds (distance) P-C4' energy: -167.480 flat angles C4'-P-C4' energy: -200.982 flat angles P-C4'-P energy: -151.046 tors. eta vs tors. theta energy: -290.019 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2971.902677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.902677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.999808 (E_RNA) where: Base-Base interactions energy: -2032.925 where: short stacking energy: -825.349 Base-Backbone interact. energy: -3.637 local terms energy: -939.438274 where: bonds (distance) C4'-P energy: -170.039 bonds (distance) P-C4' energy: -172.431 flat angles C4'-P-C4' energy: -205.623 flat angles P-C4'-P energy: -124.434 tors. eta vs tors. theta energy: -266.911 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2882.300042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.300042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.042942 (E_RNA) where: Base-Base interactions energy: -1948.416 where: short stacking energy: -809.235 Base-Backbone interact. energy: 0.610 local terms energy: -938.237014 where: bonds (distance) C4'-P energy: -178.371 bonds (distance) P-C4' energy: -183.060 flat angles C4'-P-C4' energy: -188.731 flat angles P-C4'-P energy: -129.047 tors. eta vs tors. theta energy: -259.028 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2718.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.915357 (E_RNA) where: Base-Base interactions energy: -1889.211 where: short stacking energy: -775.679 Base-Backbone interact. energy: 1.846 local terms energy: -835.549966 where: bonds (distance) C4'-P energy: -158.918 bonds (distance) P-C4' energy: -134.267 flat angles C4'-P-C4' energy: -189.953 flat angles P-C4'-P energy: -118.329 tors. eta vs tors. theta energy: -234.083 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2665.626741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.236886 (E_RNA) where: Base-Base interactions energy: -1851.367 where: short stacking energy: -755.609 Base-Backbone interact. energy: -3.430 local terms energy: -818.439617 where: bonds (distance) C4'-P energy: -140.264 bonds (distance) P-C4' energy: -147.297 flat angles C4'-P-C4' energy: -172.097 flat angles P-C4'-P energy: -136.289 tors. eta vs tors. theta energy: -222.494 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2419.198653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.198653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.082503 (E_RNA) where: Base-Base interactions energy: -1617.866 where: short stacking energy: -664.327 Base-Backbone interact. energy: -2.482 local terms energy: -804.734481 where: bonds (distance) C4'-P energy: -139.656 bonds (distance) P-C4' energy: -155.355 flat angles C4'-P-C4' energy: -186.208 flat angles P-C4'-P energy: -115.611 tors. eta vs tors. theta energy: -207.904 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2427.396999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.396999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.880229 (E_RNA) where: Base-Base interactions energy: -1638.547 where: short stacking energy: -674.214 Base-Backbone interact. energy: -4.724 local terms energy: -789.609758 where: bonds (distance) C4'-P energy: -170.047 bonds (distance) P-C4' energy: -159.469 flat angles C4'-P-C4' energy: -159.909 flat angles P-C4'-P energy: -112.942 tors. eta vs tors. theta energy: -187.243 Dist. restrs. and SS energy: 5.483 (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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2268.324503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.013137 (E_RNA) where: Base-Base interactions energy: -1524.312 where: short stacking energy: -593.952 Base-Backbone interact. energy: -1.028 local terms energy: -752.672994 where: bonds (distance) C4'-P energy: -162.584 bonds (distance) P-C4' energy: -142.426 flat angles C4'-P-C4' energy: -165.947 flat angles P-C4'-P energy: -93.134 tors. eta vs tors. theta energy: -188.582 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -2051.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.121882 (E_RNA) where: Base-Base interactions energy: -1394.392 where: short stacking energy: -563.909 Base-Backbone interact. energy: -3.763 local terms energy: -680.966899 where: bonds (distance) C4'-P energy: -122.179 bonds (distance) P-C4' energy: -150.825 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -101.235 tors. eta vs tors. theta energy: -161.240 Dist. restrs. and SS energy: 27.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3278.096134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.096134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.135030 (E_RNA) where: Base-Base interactions energy: -2260.266 where: short stacking energy: -959.545 Base-Backbone interact. energy: 1.521 local terms energy: -1021.389992 where: bonds (distance) C4'-P energy: -190.724 bonds (distance) P-C4' energy: -190.938 flat angles C4'-P-C4' energy: -197.859 flat angles P-C4'-P energy: -140.342 tors. eta vs tors. theta energy: -301.527 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -3192.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.053741 (E_RNA) where: Base-Base interactions energy: -2193.569 where: short stacking energy: -882.515 Base-Backbone interact. energy: -3.930 local terms energy: -997.554086 where: bonds (distance) C4'-P energy: -171.258 bonds (distance) P-C4' energy: -189.896 flat angles C4'-P-C4' energy: -229.348 flat angles P-C4'-P energy: -130.143 tors. eta vs tors. theta energy: -276.909 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -3023.349019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.009097 (E_RNA) where: Base-Base interactions energy: -2035.648 where: short stacking energy: -867.478 Base-Backbone interact. energy: 0.518 local terms energy: -992.878470 where: bonds (distance) C4'-P energy: -175.639 bonds (distance) P-C4' energy: -187.028 flat angles C4'-P-C4' energy: -206.866 flat angles P-C4'-P energy: -138.572 tors. eta vs tors. theta energy: -284.774 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2847.086460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.086460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.162428 (E_RNA) where: Base-Base interactions energy: -1927.966 where: short stacking energy: -807.634 Base-Backbone interact. energy: -0.873 local terms energy: -921.323155 where: bonds (distance) C4'-P energy: -156.363 bonds (distance) P-C4' energy: -178.679 flat angles C4'-P-C4' energy: -199.046 flat angles P-C4'-P energy: -129.668 tors. eta vs tors. theta energy: -257.567 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2733.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.495789 (E_RNA) where: Base-Base interactions energy: -1849.226 where: short stacking energy: -774.159 Base-Backbone interact. energy: 0.178 local terms energy: -888.448145 where: bonds (distance) C4'-P energy: -166.938 bonds (distance) P-C4' energy: -168.182 flat angles C4'-P-C4' energy: -186.093 flat angles P-C4'-P energy: -117.306 tors. eta vs tors. theta energy: -249.929 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2647.629092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.629092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.544294 (E_RNA) where: Base-Base interactions energy: -1814.166 where: short stacking energy: -763.691 Base-Backbone interact. energy: 2.851 local terms energy: -845.230079 where: bonds (distance) C4'-P energy: -152.639 bonds (distance) P-C4' energy: -160.491 flat angles C4'-P-C4' energy: -174.253 flat angles P-C4'-P energy: -123.347 tors. eta vs tors. theta energy: -234.500 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2434.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.628593 (E_RNA) where: Base-Base interactions energy: -1672.259 where: short stacking energy: -691.942 Base-Backbone interact. energy: -6.119 local terms energy: -761.250062 where: bonds (distance) C4'-P energy: -139.021 bonds (distance) P-C4' energy: -146.238 flat angles C4'-P-C4' energy: -167.225 flat angles P-C4'-P energy: -105.434 tors. eta vs tors. theta energy: -203.331 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2409.001174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.001174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.615723 (E_RNA) where: Base-Base interactions energy: -1679.740 where: short stacking energy: -695.857 Base-Backbone interact. energy: -3.173 local terms energy: -730.703158 where: bonds (distance) C4'-P energy: -124.474 bonds (distance) P-C4' energy: -135.071 flat angles C4'-P-C4' energy: -167.977 flat angles P-C4'-P energy: -95.790 tors. eta vs tors. theta energy: -207.392 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2136.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.660047 (E_RNA) where: Base-Base interactions energy: -1459.885 where: short stacking energy: -569.898 Base-Backbone interact. energy: 3.543 local terms energy: -692.317913 where: bonds (distance) C4'-P energy: -125.626 bonds (distance) P-C4' energy: -158.496 flat angles C4'-P-C4' energy: -152.520 flat angles P-C4'-P energy: -108.473 tors. eta vs tors. theta energy: -147.202 Dist. restrs. and SS energy: 11.942 (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: 493 Temperature: 1.350000 Total energy: -2038.020367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.302392 (E_RNA) where: Base-Base interactions energy: -1396.139 where: short stacking energy: -571.485 Base-Backbone interact. energy: -3.086 local terms energy: -657.076996 where: bonds (distance) C4'-P energy: -134.473 bonds (distance) P-C4' energy: -134.712 flat angles C4'-P-C4' energy: -162.150 flat angles P-C4'-P energy: -75.394 tors. eta vs tors. theta energy: -150.348 Dist. restrs. and SS energy: 18.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -3304.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3306.678246 (E_RNA) where: Base-Base interactions energy: -2282.681 where: short stacking energy: -922.846 Base-Backbone interact. energy: -3.686 local terms energy: -1020.310731 where: bonds (distance) C4'-P energy: -180.713 bonds (distance) P-C4' energy: -189.498 flat angles C4'-P-C4' energy: -214.119 flat angles P-C4'-P energy: -146.547 tors. eta vs tors. theta energy: -289.434 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -3170.322917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.322917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.789356 (E_RNA) where: Base-Base interactions energy: -2194.277 where: short stacking energy: -911.096 Base-Backbone interact. energy: -4.164 local terms energy: -975.349059 where: bonds (distance) C4'-P energy: -184.209 bonds (distance) P-C4' energy: -170.648 flat angles C4'-P-C4' energy: -205.467 flat angles P-C4'-P energy: -125.979 tors. eta vs tors. theta energy: -289.047 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2970.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.648143 (E_RNA) where: Base-Base interactions energy: -2040.059 where: short stacking energy: -826.439 Base-Backbone interact. energy: 1.167 local terms energy: -937.755289 where: bonds (distance) C4'-P energy: -168.494 bonds (distance) P-C4' energy: -182.053 flat angles C4'-P-C4' energy: -192.914 flat angles P-C4'-P energy: -124.589 tors. eta vs tors. theta energy: -269.705 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2846.547575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.547575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.153851 (E_RNA) where: Base-Base interactions energy: -1952.779 where: short stacking energy: -817.898 Base-Backbone interact. energy: -3.609 local terms energy: -892.765593 where: bonds (distance) C4'-P energy: -183.036 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -191.718 flat angles P-C4'-P energy: -124.640 tors. eta vs tors. theta energy: -260.710 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2725.909236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.909236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.534292 (E_RNA) where: Base-Base interactions energy: -1840.433 where: short stacking energy: -751.129 Base-Backbone interact. energy: 0.547 local terms energy: -890.647558 where: bonds (distance) C4'-P energy: -165.421 bonds (distance) P-C4' energy: -171.911 flat angles C4'-P-C4' energy: -194.397 flat angles P-C4'-P energy: -121.345 tors. eta vs tors. theta energy: -237.574 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2573.623815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.623815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.842239 (E_RNA) where: Base-Base interactions energy: -1764.790 where: short stacking energy: -734.262 Base-Backbone interact. energy: 3.426 local terms energy: -818.477596 where: bonds (distance) C4'-P energy: -144.973 bonds (distance) P-C4' energy: -155.858 flat angles C4'-P-C4' energy: -186.509 flat angles P-C4'-P energy: -107.201 tors. eta vs tors. theta energy: -223.935 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2489.975595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.244771 (E_RNA) where: Base-Base interactions energy: -1677.659 where: short stacking energy: -698.236 Base-Backbone interact. energy: -0.368 local terms energy: -818.217320 where: bonds (distance) C4'-P energy: -162.107 bonds (distance) P-C4' energy: -169.679 flat angles C4'-P-C4' energy: -165.270 flat angles P-C4'-P energy: -103.750 tors. eta vs tors. theta energy: -217.411 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2388.392818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.392818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.226363 (E_RNA) where: Base-Base interactions energy: -1636.790 where: short stacking energy: -664.606 Base-Backbone interact. energy: -3.185 local terms energy: -757.251664 where: bonds (distance) C4'-P energy: -159.559 bonds (distance) P-C4' energy: -146.374 flat angles C4'-P-C4' energy: -160.119 flat angles P-C4'-P energy: -94.223 tors. eta vs tors. theta energy: -196.976 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2117.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.457461 (E_RNA) where: Base-Base interactions energy: -1439.052 where: short stacking energy: -576.345 Base-Backbone interact. energy: -0.388 local terms energy: -700.017483 where: bonds (distance) C4'-P energy: -137.741 bonds (distance) P-C4' energy: -141.488 flat angles C4'-P-C4' energy: -156.954 flat angles P-C4'-P energy: -95.331 tors. eta vs tors. theta energy: -168.505 Dist. restrs. and SS energy: 21.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -2011.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.352427 (E_RNA) where: Base-Base interactions energy: -1380.347 where: short stacking energy: -547.417 Base-Backbone interact. energy: 5.872 local terms energy: -658.877712 where: bonds (distance) C4'-P energy: -130.748 bonds (distance) P-C4' energy: -130.059 flat angles C4'-P-C4' energy: -159.718 flat angles P-C4'-P energy: -98.022 tors. eta vs tors. theta energy: -140.330 Dist. restrs. and SS energy: 22.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -3303.692113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.692113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3307.054269 (E_RNA) where: Base-Base interactions energy: -2302.768 where: short stacking energy: -931.134 Base-Backbone interact. energy: -4.437 local terms energy: -999.849672 where: bonds (distance) C4'-P energy: -184.252 bonds (distance) P-C4' energy: -161.716 flat angles C4'-P-C4' energy: -214.163 flat angles P-C4'-P energy: -144.611 tors. eta vs tors. theta energy: -295.108 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -3170.663099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.663099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.656970 (E_RNA) where: Base-Base interactions energy: -2200.959 where: short stacking energy: -901.083 Base-Backbone interact. energy: -6.897 local terms energy: -965.800371 where: bonds (distance) C4'-P energy: -173.307 bonds (distance) P-C4' energy: -165.886 flat angles C4'-P-C4' energy: -208.304 flat angles P-C4'-P energy: -131.599 tors. eta vs tors. theta energy: -286.705 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2990.682898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.682898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.674104 (E_RNA) where: Base-Base interactions energy: -2026.305 where: short stacking energy: -854.652 Base-Backbone interact. energy: -0.967 local terms energy: -970.402200 where: bonds (distance) C4'-P energy: -170.381 bonds (distance) P-C4' energy: -166.895 flat angles C4'-P-C4' energy: -202.418 flat angles P-C4'-P energy: -151.038 tors. eta vs tors. theta energy: -279.670 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2868.236024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.236024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.586704 (E_RNA) where: Base-Base interactions energy: -1949.493 where: short stacking energy: -815.261 Base-Backbone interact. energy: -0.993 local terms energy: -924.100908 where: bonds (distance) C4'-P energy: -164.937 bonds (distance) P-C4' energy: -176.377 flat angles C4'-P-C4' energy: -184.002 flat angles P-C4'-P energy: -136.067 tors. eta vs tors. theta energy: -262.718 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2777.286573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.286573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.810223 (E_RNA) where: Base-Base interactions energy: -1902.208 where: short stacking energy: -778.322 Base-Backbone interact. energy: -5.744 local terms energy: -873.857575 where: bonds (distance) C4'-P energy: -149.540 bonds (distance) P-C4' energy: -169.033 flat angles C4'-P-C4' energy: -183.643 flat angles P-C4'-P energy: -124.092 tors. eta vs tors. theta energy: -247.549 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2578.138458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.138458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.234634 (E_RNA) where: Base-Base interactions energy: -1742.678 where: short stacking energy: -732.736 Base-Backbone interact. energy: -2.309 local terms energy: -842.247611 where: bonds (distance) C4'-P energy: -149.457 bonds (distance) P-C4' energy: -164.372 flat angles C4'-P-C4' energy: -168.955 flat angles P-C4'-P energy: -125.159 tors. eta vs tors. theta energy: -234.305 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2480.339939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.339939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.796060 (E_RNA) where: Base-Base interactions energy: -1688.071 where: short stacking energy: -719.573 Base-Backbone interact. energy: 3.074 local terms energy: -802.798372 where: bonds (distance) C4'-P energy: -133.087 bonds (distance) P-C4' energy: -162.142 flat angles C4'-P-C4' energy: -186.972 flat angles P-C4'-P energy: -115.341 tors. eta vs tors. theta energy: -205.257 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2351.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.790254 (E_RNA) where: Base-Base interactions energy: -1566.465 where: short stacking energy: -663.274 Base-Backbone interact. energy: -3.071 local terms energy: -793.254638 where: bonds (distance) C4'-P energy: -156.947 bonds (distance) P-C4' energy: -142.314 flat angles C4'-P-C4' energy: -169.447 flat angles P-C4'-P energy: -112.069 tors. eta vs tors. theta energy: -212.477 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2104.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.767908 (E_RNA) where: Base-Base interactions energy: -1457.026 where: short stacking energy: -576.474 Base-Backbone interact. energy: -0.408 local terms energy: -667.334200 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -144.567 flat angles C4'-P-C4' energy: -134.930 flat angles P-C4'-P energy: -93.259 tors. eta vs tors. theta energy: -155.208 Dist. restrs. and SS energy: 20.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -2013.684321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.684321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.284083 (E_RNA) where: Base-Base interactions energy: -1389.517 where: short stacking energy: -550.559 Base-Backbone interact. energy: -1.235 local terms energy: -643.532307 where: bonds (distance) C4'-P energy: -100.555 bonds (distance) P-C4' energy: -145.891 flat angles C4'-P-C4' energy: -155.832 flat angles P-C4'-P energy: -91.912 tors. eta vs tors. theta energy: -149.342 Dist. restrs. and SS energy: 20.600 (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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -3294.146500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.146500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.324665 (E_RNA) where: Base-Base interactions energy: -2288.910 where: short stacking energy: -942.101 Base-Backbone interact. energy: -4.861 local terms energy: -1002.554284 where: bonds (distance) C4'-P energy: -180.541 bonds (distance) P-C4' energy: -176.450 flat angles C4'-P-C4' energy: -199.672 flat angles P-C4'-P energy: -153.079 tors. eta vs tors. theta energy: -292.812 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -3155.874379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.874379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.021657 (E_RNA) where: Base-Base interactions energy: -2182.649 where: short stacking energy: -853.658 Base-Backbone interact. energy: -8.189 local terms energy: -968.183752 where: bonds (distance) C4'-P energy: -166.447 bonds (distance) P-C4' energy: -180.761 flat angles C4'-P-C4' energy: -219.805 flat angles P-C4'-P energy: -129.331 tors. eta vs tors. theta energy: -271.840 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2987.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.549442 (E_RNA) where: Base-Base interactions energy: -2068.239 where: short stacking energy: -870.570 Base-Backbone interact. energy: 0.611 local terms energy: -930.920785 where: bonds (distance) C4'-P energy: -153.326 bonds (distance) P-C4' energy: -173.299 flat angles C4'-P-C4' energy: -191.594 flat angles P-C4'-P energy: -137.854 tors. eta vs tors. theta energy: -274.848 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2869.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.825192 (E_RNA) where: Base-Base interactions energy: -1951.022 where: short stacking energy: -829.988 Base-Backbone interact. energy: -2.392 local terms energy: -923.411315 where: bonds (distance) C4'-P energy: -163.536 bonds (distance) P-C4' energy: -178.605 flat angles C4'-P-C4' energy: -189.470 flat angles P-C4'-P energy: -124.786 tors. eta vs tors. theta energy: -267.015 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2779.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.918933 (E_RNA) where: Base-Base interactions energy: -1927.780 where: short stacking energy: -777.154 Base-Backbone interact. energy: 0.439 local terms energy: -859.578653 where: bonds (distance) C4'-P energy: -145.478 bonds (distance) P-C4' energy: -167.155 flat angles C4'-P-C4' energy: -189.939 flat angles P-C4'-P energy: -122.580 tors. eta vs tors. theta energy: -234.427 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2623.762489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.762489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.145995 (E_RNA) where: Base-Base interactions energy: -1791.196 where: short stacking energy: -739.704 Base-Backbone interact. energy: 5.082 local terms energy: -840.032824 where: bonds (distance) C4'-P energy: -160.817 bonds (distance) P-C4' energy: -160.740 flat angles C4'-P-C4' energy: -177.204 flat angles P-C4'-P energy: -111.105 tors. eta vs tors. theta energy: -230.167 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2426.271035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.271035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.760104 (E_RNA) where: Base-Base interactions energy: -1631.570 where: short stacking energy: -682.484 Base-Backbone interact. energy: -0.714 local terms energy: -803.476056 where: bonds (distance) C4'-P energy: -153.484 bonds (distance) P-C4' energy: -156.293 flat angles C4'-P-C4' energy: -169.404 flat angles P-C4'-P energy: -118.420 tors. eta vs tors. theta energy: -205.875 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2400.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.118959 (E_RNA) where: Base-Base interactions energy: -1644.021 where: short stacking energy: -687.496 Base-Backbone interact. energy: -0.960 local terms energy: -764.138802 where: bonds (distance) C4'-P energy: -143.486 bonds (distance) P-C4' energy: -151.185 flat angles C4'-P-C4' energy: -147.969 flat angles P-C4'-P energy: -103.309 tors. eta vs tors. theta energy: -218.190 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2135.424414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.424414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.766806 (E_RNA) where: Base-Base interactions energy: -1441.352 where: short stacking energy: -597.923 Base-Backbone interact. energy: 1.835 local terms energy: -713.249833 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -148.421 flat angles C4'-P-C4' energy: -168.382 flat angles P-C4'-P energy: -91.225 tors. eta vs tors. theta energy: -178.810 Dist. restrs. and SS energy: 17.342 (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: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1886.491738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.491738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.071587 (E_RNA) where: Base-Base interactions energy: -1284.763 where: short stacking energy: -530.360 Base-Backbone interact. energy: 9.101 local terms energy: -642.409704 where: bonds (distance) C4'-P energy: -143.293 bonds (distance) P-C4' energy: -143.755 flat angles C4'-P-C4' energy: -122.677 flat angles P-C4'-P energy: -103.461 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 31.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -3318.363733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.363733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3325.122212 (E_RNA) where: Base-Base interactions energy: -2316.055 where: short stacking energy: -958.763 Base-Backbone interact. energy: -3.012 local terms energy: -1006.054663 where: bonds (distance) C4'-P energy: -181.549 bonds (distance) P-C4' energy: -176.140 flat angles C4'-P-C4' energy: -212.876 flat angles P-C4'-P energy: -142.710 tors. eta vs tors. theta energy: -292.779 Dist. restrs. and SS energy: 6.758 (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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -3153.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.005199 (E_RNA) where: Base-Base interactions energy: -2182.368 where: short stacking energy: -882.331 Base-Backbone interact. energy: -10.002 local terms energy: -965.635099 where: bonds (distance) C4'-P energy: -173.240 bonds (distance) P-C4' energy: -181.658 flat angles C4'-P-C4' energy: -203.968 flat angles P-C4'-P energy: -131.765 tors. eta vs tors. theta energy: -275.004 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2937.512678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.512678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.071394 (E_RNA) where: Base-Base interactions energy: -1975.148 where: short stacking energy: -819.413 Base-Backbone interact. energy: 1.110 local terms energy: -970.033319 where: bonds (distance) C4'-P energy: -163.760 bonds (distance) P-C4' energy: -187.812 flat angles C4'-P-C4' energy: -203.971 flat angles P-C4'-P energy: -137.030 tors. eta vs tors. theta energy: -277.460 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2851.560310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.560310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.815893 (E_RNA) where: Base-Base interactions energy: -1970.938 where: short stacking energy: -828.493 Base-Backbone interact. energy: -2.343 local terms energy: -881.535333 where: bonds (distance) C4'-P energy: -146.964 bonds (distance) P-C4' energy: -170.808 flat angles C4'-P-C4' energy: -189.493 flat angles P-C4'-P energy: -130.375 tors. eta vs tors. theta energy: -243.896 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2817.796769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.796769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.247585 (E_RNA) where: Base-Base interactions energy: -1929.647 where: short stacking energy: -796.145 Base-Backbone interact. energy: -3.281 local terms energy: -889.320158 where: bonds (distance) C4'-P energy: -173.220 bonds (distance) P-C4' energy: -162.915 flat angles C4'-P-C4' energy: -179.752 flat angles P-C4'-P energy: -118.595 tors. eta vs tors. theta energy: -254.838 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2596.461703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.461703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.314787 (E_RNA) where: Base-Base interactions energy: -1788.847 where: short stacking energy: -717.175 Base-Backbone interact. energy: -2.371 local terms energy: -808.096794 where: bonds (distance) C4'-P energy: -152.904 bonds (distance) P-C4' energy: -146.189 flat angles C4'-P-C4' energy: -181.714 flat angles P-C4'-P energy: -117.606 tors. eta vs tors. theta energy: -209.684 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2484.756321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.756321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.618569 (E_RNA) where: Base-Base interactions energy: -1645.516 where: short stacking energy: -689.561 Base-Backbone interact. energy: -2.733 local terms energy: -844.368866 where: bonds (distance) C4'-P energy: -162.973 bonds (distance) P-C4' energy: -153.665 flat angles C4'-P-C4' energy: -178.061 flat angles P-C4'-P energy: -135.156 tors. eta vs tors. theta energy: -214.513 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2393.285618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.285618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.627010 (E_RNA) where: Base-Base interactions energy: -1608.490 where: short stacking energy: -668.663 Base-Backbone interact. energy: -4.652 local terms energy: -789.485280 where: bonds (distance) C4'-P energy: -146.540 bonds (distance) P-C4' energy: -144.990 flat angles C4'-P-C4' energy: -163.853 flat angles P-C4'-P energy: -108.027 tors. eta vs tors. theta energy: -226.075 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2214.495239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.495239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.466407 (E_RNA) where: Base-Base interactions energy: -1536.717 where: short stacking energy: -635.723 Base-Backbone interact. energy: -2.214 local terms energy: -693.535813 where: bonds (distance) C4'-P energy: -139.633 bonds (distance) P-C4' energy: -134.348 flat angles C4'-P-C4' energy: -165.043 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -167.950 Dist. restrs. and SS energy: 17.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1890.525779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.525779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.712353 (E_RNA) where: Base-Base interactions energy: -1286.996 where: short stacking energy: -511.542 Base-Backbone interact. energy: 0.246 local terms energy: -637.962372 where: bonds (distance) C4'-P energy: -133.251 bonds (distance) P-C4' energy: -140.813 flat angles C4'-P-C4' energy: -143.378 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -132.946 Dist. restrs. and SS energy: 34.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -3270.583776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.583776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.490716 (E_RNA) where: Base-Base interactions energy: -2261.029 where: short stacking energy: -926.101 Base-Backbone interact. energy: -4.494 local terms energy: -1009.967365 where: bonds (distance) C4'-P energy: -190.433 bonds (distance) P-C4' energy: -180.307 flat angles C4'-P-C4' energy: -211.345 flat angles P-C4'-P energy: -135.975 tors. eta vs tors. theta energy: -291.906 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -3170.787060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.787060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.815715 (E_RNA) where: Base-Base interactions energy: -2182.063 where: short stacking energy: -909.436 Base-Backbone interact. energy: -7.851 local terms energy: -983.901800 where: bonds (distance) C4'-P energy: -169.908 bonds (distance) P-C4' energy: -170.733 flat angles C4'-P-C4' energy: -217.614 flat angles P-C4'-P energy: -142.064 tors. eta vs tors. theta energy: -283.583 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -3003.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.843849 (E_RNA) where: Base-Base interactions energy: -2079.622 where: short stacking energy: -866.519 Base-Backbone interact. energy: -0.181 local terms energy: -926.040888 where: bonds (distance) C4'-P energy: -157.917 bonds (distance) P-C4' energy: -174.851 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -138.186 tors. eta vs tors. theta energy: -273.510 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2885.845978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.845978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.809929 (E_RNA) where: Base-Base interactions energy: -2007.053 where: short stacking energy: -804.060 Base-Backbone interact. energy: -3.501 local terms energy: -881.255957 where: bonds (distance) C4'-P energy: -148.713 bonds (distance) P-C4' energy: -165.281 flat angles C4'-P-C4' energy: -196.101 flat angles P-C4'-P energy: -129.895 tors. eta vs tors. theta energy: -241.267 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2838.673028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.673028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.519277 (E_RNA) where: Base-Base interactions energy: -1933.576 where: short stacking energy: -818.221 Base-Backbone interact. energy: -0.266 local terms energy: -907.677136 where: bonds (distance) C4'-P energy: -169.814 bonds (distance) P-C4' energy: -170.187 flat angles C4'-P-C4' energy: -196.002 flat angles P-C4'-P energy: -114.556 tors. eta vs tors. theta energy: -257.118 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2590.057150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.057150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.540940 (E_RNA) where: Base-Base interactions energy: -1733.700 where: short stacking energy: -708.877 Base-Backbone interact. energy: 0.450 local terms energy: -861.291658 where: bonds (distance) C4'-P energy: -147.834 bonds (distance) P-C4' energy: -168.312 flat angles C4'-P-C4' energy: -180.829 flat angles P-C4'-P energy: -138.673 tors. eta vs tors. theta energy: -225.644 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2479.370836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.370836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.978407 (E_RNA) where: Base-Base interactions energy: -1672.997 where: short stacking energy: -711.272 Base-Backbone interact. energy: 1.368 local terms energy: -816.349058 where: bonds (distance) C4'-P energy: -160.393 bonds (distance) P-C4' energy: -171.675 flat angles C4'-P-C4' energy: -158.106 flat angles P-C4'-P energy: -119.240 tors. eta vs tors. theta energy: -206.935 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2412.747250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.747250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.128679 (E_RNA) where: Base-Base interactions energy: -1646.121 where: short stacking energy: -654.899 Base-Backbone interact. energy: 2.264 local terms energy: -775.270919 where: bonds (distance) C4'-P energy: -126.851 bonds (distance) P-C4' energy: -175.535 flat angles C4'-P-C4' energy: -151.396 flat angles P-C4'-P energy: -105.737 tors. eta vs tors. theta energy: -215.752 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2160.158061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.158061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.399569 (E_RNA) where: Base-Base interactions energy: -1480.379 where: short stacking energy: -591.793 Base-Backbone interact. energy: -0.319 local terms energy: -707.701489 where: bonds (distance) C4'-P energy: -147.983 bonds (distance) P-C4' energy: -130.003 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -92.029 tors. eta vs tors. theta energy: -178.421 Dist. restrs. and SS energy: 28.242 (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: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1940.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.375771 (E_RNA) where: Base-Base interactions energy: -1323.831 where: short stacking energy: -516.763 Base-Backbone interact. energy: -0.079 local terms energy: -641.465833 where: bonds (distance) C4'-P energy: -117.958 bonds (distance) P-C4' energy: -148.052 flat angles C4'-P-C4' energy: -156.590 flat angles P-C4'-P energy: -95.020 tors. eta vs tors. theta energy: -123.845 Dist. restrs. and SS energy: 24.665 (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: 499 Temperature: 0.900000 Total energy: -3314.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3317.710535 (E_RNA) where: Base-Base interactions energy: -2303.757 where: short stacking energy: -937.353 Base-Backbone interact. energy: -5.202 local terms energy: -1008.751245 where: bonds (distance) C4'-P energy: -178.079 bonds (distance) P-C4' energy: -181.054 flat angles C4'-P-C4' energy: -215.189 flat angles P-C4'-P energy: -139.298 tors. eta vs tors. theta energy: -295.131 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -3193.903458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.903458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3197.255098 (E_RNA) where: Base-Base interactions energy: -2191.578 where: short stacking energy: -888.458 Base-Backbone interact. energy: -11.451 local terms energy: -994.225426 where: bonds (distance) C4'-P energy: -170.923 bonds (distance) P-C4' energy: -164.284 flat angles C4'-P-C4' energy: -215.614 flat angles P-C4'-P energy: -153.709 tors. eta vs tors. theta energy: -289.696 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -3017.259137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.229516 (E_RNA) where: Base-Base interactions energy: -2095.548 where: short stacking energy: -866.437 Base-Backbone interact. energy: -6.181 local terms energy: -919.500633 where: bonds (distance) C4'-P energy: -158.540 bonds (distance) P-C4' energy: -161.983 flat angles C4'-P-C4' energy: -194.309 flat angles P-C4'-P energy: -117.574 tors. eta vs tors. theta energy: -287.095 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2868.249830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.249830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.665543 (E_RNA) where: Base-Base interactions energy: -1962.537 where: short stacking energy: -789.240 Base-Backbone interact. energy: 2.205 local terms energy: -914.333137 where: bonds (distance) C4'-P energy: -177.892 bonds (distance) P-C4' energy: -152.656 flat angles C4'-P-C4' energy: -201.848 flat angles P-C4'-P energy: -128.961 tors. eta vs tors. theta energy: -252.976 Dist. restrs. and SS energy: 6.416 (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: 499 Temperature: 1.100000 Total energy: -2743.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.736510 (E_RNA) where: Base-Base interactions energy: -1874.105 where: short stacking energy: -762.159 Base-Backbone interact. energy: -0.447 local terms energy: -874.184793 where: bonds (distance) C4'-P energy: -146.732 bonds (distance) P-C4' energy: -164.392 flat angles C4'-P-C4' energy: -191.723 flat angles P-C4'-P energy: -114.752 tors. eta vs tors. theta energy: -256.585 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2615.355383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.355383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.914553 (E_RNA) where: Base-Base interactions energy: -1776.878 where: short stacking energy: -727.507 Base-Backbone interact. energy: 2.780 local terms energy: -845.816500 where: bonds (distance) C4'-P energy: -160.505 bonds (distance) P-C4' energy: -153.125 flat angles C4'-P-C4' energy: -175.768 flat angles P-C4'-P energy: -122.926 tors. eta vs tors. theta energy: -233.492 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2491.007457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.007457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.140237 (E_RNA) where: Base-Base interactions energy: -1708.143 where: short stacking energy: -727.706 Base-Backbone interact. energy: 0.550 local terms energy: -787.547083 where: bonds (distance) C4'-P energy: -113.979 bonds (distance) P-C4' energy: -181.768 flat angles C4'-P-C4' energy: -153.913 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -237.041 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2257.264980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.264980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.283082 (E_RNA) where: Base-Base interactions energy: -1501.517 where: short stacking energy: -618.164 Base-Backbone interact. energy: 2.234 local terms energy: -776.999756 where: bonds (distance) C4'-P energy: -157.158 bonds (distance) P-C4' energy: -168.944 flat angles C4'-P-C4' energy: -153.443 flat angles P-C4'-P energy: -119.977 tors. eta vs tors. theta energy: -177.477 Dist. restrs. and SS energy: 19.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2179.464502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.770593 (E_RNA) where: Base-Base interactions energy: -1503.471 where: short stacking energy: -611.079 Base-Backbone interact. energy: 3.939 local terms energy: -693.238604 where: bonds (distance) C4'-P energy: -117.847 bonds (distance) P-C4' energy: -157.761 flat angles C4'-P-C4' energy: -154.962 flat angles P-C4'-P energy: -101.139 tors. eta vs tors. theta energy: -161.529 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1955.351087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.351087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.762365 (E_RNA) where: Base-Base interactions energy: -1311.887 where: short stacking energy: -540.640 Base-Backbone interact. energy: 3.537 local terms energy: -682.411873 where: bonds (distance) C4'-P energy: -150.685 bonds (distance) P-C4' energy: -151.563 flat angles C4'-P-C4' energy: -139.393 flat angles P-C4'-P energy: -86.104 tors. eta vs tors. theta energy: -154.667 Dist. restrs. and SS energy: 35.411 (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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -3311.148572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.148572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3314.431157 (E_RNA) where: Base-Base interactions energy: -2282.217 where: short stacking energy: -929.041 Base-Backbone interact. energy: -2.107 local terms energy: -1030.107189 where: bonds (distance) C4'-P energy: -186.376 bonds (distance) P-C4' energy: -189.119 flat angles C4'-P-C4' energy: -207.352 flat angles P-C4'-P energy: -145.749 tors. eta vs tors. theta energy: -301.511 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -3194.039390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.039390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3198.185947 (E_RNA) where: Base-Base interactions energy: -2197.200 where: short stacking energy: -888.948 Base-Backbone interact. energy: -3.563 local terms energy: -997.423442 where: bonds (distance) C4'-P energy: -194.190 bonds (distance) P-C4' energy: -179.823 flat angles C4'-P-C4' energy: -203.690 flat angles P-C4'-P energy: -131.141 tors. eta vs tors. theta energy: -288.578 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -3031.819434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.819434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.318975 (E_RNA) where: Base-Base interactions energy: -2050.764 where: short stacking energy: -863.035 Base-Backbone interact. energy: -0.635 local terms energy: -983.919556 where: bonds (distance) C4'-P energy: -187.678 bonds (distance) P-C4' energy: -174.289 flat angles C4'-P-C4' energy: -203.050 flat angles P-C4'-P energy: -138.285 tors. eta vs tors. theta energy: -280.617 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2858.996413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.996413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.444658 (E_RNA) where: Base-Base interactions energy: -1979.823 where: short stacking energy: -841.299 Base-Backbone interact. energy: -2.133 local terms energy: -880.487897 where: bonds (distance) C4'-P energy: -160.489 bonds (distance) P-C4' energy: -169.610 flat angles C4'-P-C4' energy: -200.393 flat angles P-C4'-P energy: -91.792 tors. eta vs tors. theta energy: -258.203 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2802.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.630664 (E_RNA) where: Base-Base interactions energy: -1895.991 where: short stacking energy: -799.705 Base-Backbone interact. energy: -1.338 local terms energy: -910.301382 where: bonds (distance) C4'-P energy: -161.487 bonds (distance) P-C4' energy: -167.055 flat angles C4'-P-C4' energy: -193.385 flat angles P-C4'-P energy: -125.459 tors. eta vs tors. theta energy: -262.916 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2587.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.724836 (E_RNA) where: Base-Base interactions energy: -1797.767 where: short stacking energy: -732.080 Base-Backbone interact. energy: -1.901 local terms energy: -793.057481 where: bonds (distance) C4'-P energy: -146.760 bonds (distance) P-C4' energy: -143.478 flat angles C4'-P-C4' energy: -167.039 flat angles P-C4'-P energy: -127.986 tors. eta vs tors. theta energy: -207.794 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2494.029619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.029619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.138858 (E_RNA) where: Base-Base interactions energy: -1688.579 where: short stacking energy: -691.112 Base-Backbone interact. energy: -1.848 local terms energy: -808.711327 where: bonds (distance) C4'-P energy: -130.793 bonds (distance) P-C4' energy: -153.798 flat angles C4'-P-C4' energy: -180.852 flat angles P-C4'-P energy: -121.254 tors. eta vs tors. theta energy: -222.014 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2260.061123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.926784 (E_RNA) where: Base-Base interactions energy: -1524.065 where: short stacking energy: -609.743 Base-Backbone interact. energy: -2.771 local terms energy: -744.091224 where: bonds (distance) C4'-P energy: -156.000 bonds (distance) P-C4' energy: -167.296 flat angles C4'-P-C4' energy: -165.735 flat angles P-C4'-P energy: -85.117 tors. eta vs tors. theta energy: -169.943 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2140.709179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.709179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.351521 (E_RNA) where: Base-Base interactions energy: -1452.669 where: short stacking energy: -567.160 Base-Backbone interact. energy: 15.588 local terms energy: -726.270397 where: bonds (distance) C4'-P energy: -142.597 bonds (distance) P-C4' energy: -153.764 flat angles C4'-P-C4' energy: -157.674 flat angles P-C4'-P energy: -103.155 tors. eta vs tors. theta energy: -169.081 Dist. restrs. and SS energy: 22.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1975.475166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.475166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.032387 (E_RNA) where: Base-Base interactions energy: -1306.810 where: short stacking energy: -519.846 Base-Backbone interact. energy: -0.726 local terms energy: -696.495945 where: bonds (distance) C4'-P energy: -154.729 bonds (distance) P-C4' energy: -154.288 flat angles C4'-P-C4' energy: -162.624 flat angles P-C4'-P energy: -95.687 tors. eta vs tors. theta energy: -129.169 Dist. restrs. and SS energy: 28.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -3322.756030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.756030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3326.510917 (E_RNA) where: Base-Base interactions energy: -2316.761 where: short stacking energy: -959.675 Base-Backbone interact. energy: -3.680 local terms energy: -1006.069782 where: bonds (distance) C4'-P energy: -196.691 bonds (distance) P-C4' energy: -167.030 flat angles C4'-P-C4' energy: -201.386 flat angles P-C4'-P energy: -147.354 tors. eta vs tors. theta energy: -293.609 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -3177.810691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.810691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.079808 (E_RNA) where: Base-Base interactions energy: -2181.118 where: short stacking energy: -919.751 Base-Backbone interact. energy: -5.786 local terms energy: -994.175982 where: bonds (distance) C4'-P energy: -175.865 bonds (distance) P-C4' energy: -190.835 flat angles C4'-P-C4' energy: -207.043 flat angles P-C4'-P energy: -132.436 tors. eta vs tors. theta energy: -287.996 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2989.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.694842 (E_RNA) where: Base-Base interactions energy: -2064.437 where: short stacking energy: -864.262 Base-Backbone interact. energy: -3.608 local terms energy: -925.649389 where: bonds (distance) C4'-P energy: -161.395 bonds (distance) P-C4' energy: -162.707 flat angles C4'-P-C4' energy: -197.066 flat angles P-C4'-P energy: -130.757 tors. eta vs tors. theta energy: -273.724 Dist. restrs. and SS energy: 4.628 (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: 501 Temperature: 1.050000 Total energy: -2871.600900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.600900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.739075 (E_RNA) where: Base-Base interactions energy: -1963.619 where: short stacking energy: -827.984 Base-Backbone interact. energy: -3.196 local terms energy: -908.924555 where: bonds (distance) C4'-P energy: -170.090 bonds (distance) P-C4' energy: -159.804 flat angles C4'-P-C4' energy: -195.440 flat angles P-C4'-P energy: -125.418 tors. eta vs tors. theta energy: -258.173 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2724.092393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.092393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.608865 (E_RNA) where: Base-Base interactions energy: -1890.141 where: short stacking energy: -778.887 Base-Backbone interact. energy: -3.153 local terms energy: -835.314576 where: bonds (distance) C4'-P energy: -141.757 bonds (distance) P-C4' energy: -157.639 flat angles C4'-P-C4' energy: -179.201 flat angles P-C4'-P energy: -112.929 tors. eta vs tors. theta energy: -243.789 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2552.824703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.824703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.369753 (E_RNA) where: Base-Base interactions energy: -1734.702 where: short stacking energy: -733.955 Base-Backbone interact. energy: 1.760 local terms energy: -827.427980 where: bonds (distance) C4'-P energy: -163.035 bonds (distance) P-C4' energy: -151.462 flat angles C4'-P-C4' energy: -176.566 flat angles P-C4'-P energy: -121.001 tors. eta vs tors. theta energy: -215.363 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2444.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.996522 (E_RNA) where: Base-Base interactions energy: -1694.156 where: short stacking energy: -711.965 Base-Backbone interact. energy: 0.268 local terms energy: -760.108376 where: bonds (distance) C4'-P energy: -134.409 bonds (distance) P-C4' energy: -128.452 flat angles C4'-P-C4' energy: -171.113 flat angles P-C4'-P energy: -107.785 tors. eta vs tors. theta energy: -218.349 Dist. restrs. and SS energy: 9.913 (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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2253.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.833680 (E_RNA) where: Base-Base interactions energy: -1519.152 where: short stacking energy: -616.542 Base-Backbone interact. energy: -1.896 local terms energy: -745.785069 where: bonds (distance) C4'-P energy: -144.791 bonds (distance) P-C4' energy: -151.111 flat angles C4'-P-C4' energy: -179.439 flat angles P-C4'-P energy: -100.215 tors. eta vs tors. theta energy: -170.230 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -2084.981867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.981867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.646235 (E_RNA) where: Base-Base interactions energy: -1417.907 where: short stacking energy: -568.761 Base-Backbone interact. energy: -1.641 local terms energy: -689.098053 where: bonds (distance) C4'-P energy: -159.019 bonds (distance) P-C4' energy: -143.033 flat angles C4'-P-C4' energy: -153.970 flat angles P-C4'-P energy: -83.068 tors. eta vs tors. theta energy: -150.008 Dist. restrs. and SS energy: 23.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1946.182518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.182518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.910442 (E_RNA) where: Base-Base interactions energy: -1320.032 where: short stacking energy: -534.193 Base-Backbone interact. energy: -0.854 local terms energy: -658.025162 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -138.882 flat angles C4'-P-C4' energy: -145.806 flat angles P-C4'-P energy: -95.232 tors. eta vs tors. theta energy: -163.169 Dist. restrs. and SS energy: 32.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 134847028 moves confirmed later: 143737793 all moves confirmed: 278584821 percent of confirmed moves: 34.823103 current total energy: -3249.433148 recalc. total energy: -3249.433148 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 151189449 moves confirmed later: 165001651 all moves confirmed: 316191100 percent of confirmed moves: 39.523888 current total energy: -3085.190519 recalc. total energy: -3085.190519 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 132555457 moves confirmed later: 140968335 all moves confirmed: 273523792 percent of confirmed moves: 34.190474 current total energy: -2858.287472 recalc. total energy: -2858.287472 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 148035740 moves confirmed later: 160536095 all moves confirmed: 308571835 percent of confirmed moves: 38.571479 current total energy: -2702.473285 recalc. total energy: -2702.473285 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 168337768 moves confirmed later: 186703023 all moves confirmed: 355040791 percent of confirmed moves: 44.380099 current total energy: -2497.620044 recalc. total energy: -2497.620044 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 168525334 moves confirmed later: 187358030 all moves confirmed: 355883364 percent of confirmed moves: 44.485420 current total energy: -2387.010462 recalc. total energy: -2387.010462 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 185956388 moves confirmed later: 208770434 all moves confirmed: 394726822 percent of confirmed moves: 49.340853 current total energy: -2370.732750 recalc. total energy: -2370.732750 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 182847749 moves confirmed later: 205592628 all moves confirmed: 388440377 percent of confirmed moves: 48.555047 current total energy: -2104.426140 recalc. total energy: -2104.426140 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 198410416 moves confirmed later: 224058127 all moves confirmed: 422468543 percent of confirmed moves: 52.808568 current total energy: -1907.862329 recalc. total energy: -1907.862329 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 212393609 moves confirmed later: 240320322 all moves confirmed: 452713931 percent of confirmed moves: 56.589241 current total energy: -1642.454190 recalc. total energy: -1642.454190 out arg RESULTS//1/ATG5-eddf9d1d_01 Time of doing 8000000 iterations: 64132.868 seconds